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<div class="local-toc"><ul>
<li><a class="reference internal" href="#">pymatgen.core package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.core.bonds">pymatgen.core.bonds module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond"><code class="docutils literal notranslate"><span class="pre">CovalentBond</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond.get_bond_order"><code class="docutils literal notranslate"><span class="pre">CovalentBond.get_bond_order()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond.is_bonded"><code class="docutils literal notranslate"><span class="pre">CovalentBond.is_bonded()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond.length"><code class="docutils literal notranslate"><span class="pre">CovalentBond.length</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.bonds.get_bond_length"><code class="docutils literal notranslate"><span class="pre">get_bond_length()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.bonds.get_bond_order"><code class="docutils literal notranslate"><span class="pre">get_bond_order()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.bonds.obtain_all_bond_lengths"><code class="docutils literal notranslate"><span class="pre">obtain_all_bond_lengths()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.composition">pymatgen.core.composition module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.composition.ChemicalPotential"><code class="docutils literal notranslate"><span class="pre">ChemicalPotential</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.composition.ChemicalPotential.get_energy"><code class="docutils literal notranslate"><span class="pre">ChemicalPotential.get_energy()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition"><code class="docutils literal notranslate"><span class="pre">Composition</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses"><code class="docutils literal notranslate"><span class="pre">Composition.add_charges_from_oxi_state_guesses()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.almost_equals"><code class="docutils literal notranslate"><span class="pre">Composition.almost_equals()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.alphabetical_formula"><code class="docutils literal notranslate"><span class="pre">Composition.alphabetical_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.amount_tolerance"><code class="docutils literal notranslate"><span class="pre">Composition.amount_tolerance</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.anonymized_formula"><code class="docutils literal notranslate"><span class="pre">Composition.anonymized_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.as_dict"><code class="docutils literal notranslate"><span class="pre">Composition.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.average_electroneg"><code class="docutils literal notranslate"><span class="pre">Composition.average_electroneg</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.charge"><code class="docutils literal notranslate"><span class="pre">Composition.charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.charge_balanced"><code class="docutils literal notranslate"><span class="pre">Composition.charge_balanced</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.charge_balanced_tolerance"><code class="docutils literal notranslate"><span class="pre">Composition.charge_balanced_tolerance</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.chemical_system"><code class="docutils literal notranslate"><span class="pre">Composition.chemical_system</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.chemical_system_set"><code class="docutils literal notranslate"><span class="pre">Composition.chemical_system_set</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.contains_element_type"><code class="docutils literal notranslate"><span class="pre">Composition.contains_element_type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.copy"><code class="docutils literal notranslate"><span class="pre">Composition.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.element_composition"><code class="docutils literal notranslate"><span class="pre">Composition.element_composition</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.elements"><code class="docutils literal notranslate"><span class="pre">Composition.elements</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.formula"><code class="docutils literal notranslate"><span class="pre">Composition.formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.fractional_composition"><code class="docutils literal notranslate"><span class="pre">Composition.fractional_composition</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.from_dict"><code class="docutils literal notranslate"><span class="pre">Composition.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.from_weight_dict"><code class="docutils literal notranslate"><span class="pre">Composition.from_weight_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.from_weights"><code class="docutils literal notranslate"><span class="pre">Composition.from_weights()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.get_atomic_fraction"><code class="docutils literal notranslate"><span class="pre">Composition.get_atomic_fraction()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.get_el_amt_dict"><code class="docutils literal notranslate"><span class="pre">Composition.get_el_amt_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.get_integer_formula_and_factor"><code class="docutils literal notranslate"><span class="pre">Composition.get_integer_formula_and_factor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.get_reduced_composition_and_factor"><code class="docutils literal notranslate"><span class="pre">Composition.get_reduced_composition_and_factor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.get_reduced_formula_and_factor"><code class="docutils literal notranslate"><span class="pre">Composition.get_reduced_formula_and_factor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.get_wt_fraction"><code class="docutils literal notranslate"><span class="pre">Composition.get_wt_fraction()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.hill_formula"><code class="docutils literal notranslate"><span class="pre">Composition.hill_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.is_element"><code class="docutils literal notranslate"><span class="pre">Composition.is_element</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.items"><code class="docutils literal notranslate"><span class="pre">Composition.items()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.iupac_formula"><code class="docutils literal notranslate"><span class="pre">Composition.iupac_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.num_atoms"><code class="docutils literal notranslate"><span class="pre">Composition.num_atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.oxi_prob"><code class="docutils literal notranslate"><span class="pre">Composition.oxi_prob</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.oxi_state_guesses"><code class="docutils literal notranslate"><span class="pre">Composition.oxi_state_guesses()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula"><code class="docutils literal notranslate"><span class="pre">Composition.ranked_compositions_from_indeterminate_formula()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.reduced_composition"><code class="docutils literal notranslate"><span class="pre">Composition.reduced_composition</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.reduced_formula"><code class="docutils literal notranslate"><span class="pre">Composition.reduced_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.remove_charges"><code class="docutils literal notranslate"><span class="pre">Composition.remove_charges()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.replace"><code class="docutils literal notranslate"><span class="pre">Composition.replace()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.special_formulas"><code class="docutils literal notranslate"><span class="pre">Composition.special_formulas</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.to_data_dict"><code class="docutils literal notranslate"><span class="pre">Composition.to_data_dict</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.to_pretty_string"><code class="docutils literal notranslate"><span class="pre">Composition.to_pretty_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.to_reduced_dict"><code class="docutils literal notranslate"><span class="pre">Composition.to_reduced_dict</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.to_weight_dict"><code class="docutils literal notranslate"><span class="pre">Composition.to_weight_dict</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.total_electrons"><code class="docutils literal notranslate"><span class="pre">Composition.total_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.valid"><code class="docutils literal notranslate"><span class="pre">Composition.valid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.Composition.weight"><code class="docutils literal notranslate"><span class="pre">Composition.weight</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.composition.CompositionError"><code class="docutils literal notranslate"><span class="pre">CompositionError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.composition.reduce_formula"><code class="docutils literal notranslate"><span class="pre">reduce_formula()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.interface">pymatgen.core.interface module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary"><code class="docutils literal notranslate"><span class="pre">GrainBoundary</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary.as_dict"><code class="docutils literal notranslate"><span class="pre">GrainBoundary.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary.bottom_grain"><code class="docutils literal notranslate"><span class="pre">GrainBoundary.bottom_grain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary.coincidents"><code class="docutils literal notranslate"><span class="pre">GrainBoundary.coincidents</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary.copy"><code class="docutils literal notranslate"><span class="pre">GrainBoundary.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary.from_dict"><code class="docutils literal notranslate"><span class="pre">GrainBoundary.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary.get_sorted_structure"><code class="docutils literal notranslate"><span class="pre">GrainBoundary.get_sorted_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary.sigma"><code class="docutils literal notranslate"><span class="pre">GrainBoundary.sigma</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary.sigma_from_site_prop"><code class="docutils literal notranslate"><span class="pre">GrainBoundary.sigma_from_site_prop</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary.top_grain"><code class="docutils literal notranslate"><span class="pre">GrainBoundary.top_grain</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_possible_plane_cubic"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.enum_possible_plane_cubic()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_cubic"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.enum_sigma_cubic()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_hex"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.enum_sigma_hex()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_ort"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.enum_sigma_ort()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_rho"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.enum_sigma_rho()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_tet"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.enum_sigma_tet()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.gb_from_parameters"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.gb_from_parameters()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_ratio"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.get_ratio()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_rotation_angle_from_sigma"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.get_rotation_angle_from_sigma()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_trans_mat"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.get_trans_mat()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.reduce_mat"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.reduce_mat()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.slab_from_csl"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.slab_from_csl()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.GrainBoundaryGenerator.vec_to_surface"><code class="docutils literal notranslate"><span class="pre">GrainBoundaryGenerator.vec_to_surface()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface"><code class="docutils literal notranslate"><span class="pre">Interface</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.as_dict"><code class="docutils literal notranslate"><span class="pre">Interface.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.copy"><code class="docutils literal notranslate"><span class="pre">Interface.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.film"><code class="docutils literal notranslate"><span class="pre">Interface.film</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.film_indices"><code class="docutils literal notranslate"><span class="pre">Interface.film_indices</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.film_layers"><code class="docutils literal notranslate"><span class="pre">Interface.film_layers</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.film_sites"><code class="docutils literal notranslate"><span class="pre">Interface.film_sites</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.film_termination"><code class="docutils literal notranslate"><span class="pre">Interface.film_termination</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.from_dict"><code class="docutils literal notranslate"><span class="pre">Interface.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.from_slabs"><code class="docutils literal notranslate"><span class="pre">Interface.from_slabs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.gap"><code class="docutils literal notranslate"><span class="pre">Interface.gap</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites"><code class="docutils literal notranslate"><span class="pre">Interface.get_shifts_based_on_adsorbate_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.get_sorted_structure"><code class="docutils literal notranslate"><span class="pre">Interface.get_sorted_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.in_plane_offset"><code class="docutils literal notranslate"><span class="pre">Interface.in_plane_offset</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.substrate"><code class="docutils literal notranslate"><span class="pre">Interface.substrate</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.substrate_indices"><code class="docutils literal notranslate"><span class="pre">Interface.substrate_indices</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.substrate_layers"><code class="docutils literal notranslate"><span class="pre">Interface.substrate_layers</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.substrate_sites"><code class="docutils literal notranslate"><span class="pre">Interface.substrate_sites</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.substrate_termination"><code class="docutils literal notranslate"><span class="pre">Interface.substrate_termination</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.Interface.vacuum_over_film"><code class="docutils literal notranslate"><span class="pre">Interface.vacuum_over_film</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.interface.count_layers"><code class="docutils literal notranslate"><span class="pre">count_layers()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.fix_pbc"><code class="docutils literal notranslate"><span class="pre">fix_pbc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.label_termination"><code class="docutils literal notranslate"><span class="pre">label_termination()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.interface.symm_group_cubic"><code class="docutils literal notranslate"><span class="pre">symm_group_cubic()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.ion">pymatgen.core.ion module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion"><code class="docutils literal notranslate"><span class="pre">Ion</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.alphabetical_formula"><code class="docutils literal notranslate"><span class="pre">Ion.alphabetical_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.anonymized_formula"><code class="docutils literal notranslate"><span class="pre">Ion.anonymized_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.as_dict"><code class="docutils literal notranslate"><span class="pre">Ion.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.charge"><code class="docutils literal notranslate"><span class="pre">Ion.charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.composition"><code class="docutils literal notranslate"><span class="pre">Ion.composition</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.formula"><code class="docutils literal notranslate"><span class="pre">Ion.formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.from_dict"><code class="docutils literal notranslate"><span class="pre">Ion.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.from_formula"><code class="docutils literal notranslate"><span class="pre">Ion.from_formula()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.get_reduced_formula_and_factor"><code class="docutils literal notranslate"><span class="pre">Ion.get_reduced_formula_and_factor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.oxi_state_guesses"><code class="docutils literal notranslate"><span class="pre">Ion.oxi_state_guesses()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.reduced_formula"><code class="docutils literal notranslate"><span class="pre">Ion.reduced_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.to_pretty_string"><code class="docutils literal notranslate"><span class="pre">Ion.to_pretty_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.ion.Ion.to_reduced_dict"><code class="docutils literal notranslate"><span class="pre">Ion.to_reduced_dict</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.lattice">pymatgen.core.lattice module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice"><code class="docutils literal notranslate"><span class="pre">Lattice</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.a"><code class="docutils literal notranslate"><span class="pre">Lattice.a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.abc"><code class="docutils literal notranslate"><span class="pre">Lattice.abc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.alpha"><code class="docutils literal notranslate"><span class="pre">Lattice.alpha</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.angles"><code class="docutils literal notranslate"><span class="pre">Lattice.angles</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.as_dict"><code class="docutils literal notranslate"><span class="pre">Lattice.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.b"><code class="docutils literal notranslate"><span class="pre">Lattice.b</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.beta"><code class="docutils literal notranslate"><span class="pre">Lattice.beta</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.c"><code class="docutils literal notranslate"><span class="pre">Lattice.c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.copy"><code class="docutils literal notranslate"><span class="pre">Lattice.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.cubic"><code class="docutils literal notranslate"><span class="pre">Lattice.cubic()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.d_hkl"><code class="docutils literal notranslate"><span class="pre">Lattice.d_hkl()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.dot"><code class="docutils literal notranslate"><span class="pre">Lattice.dot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.find_all_mappings"><code class="docutils literal notranslate"><span class="pre">Lattice.find_all_mappings()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.find_mapping"><code class="docutils literal notranslate"><span class="pre">Lattice.find_mapping()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.from_dict"><code class="docutils literal notranslate"><span class="pre">Lattice.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.from_parameters"><code class="docutils literal notranslate"><span class="pre">Lattice.from_parameters()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.gamma"><code class="docutils literal notranslate"><span class="pre">Lattice.gamma</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_all_distances"><code class="docutils literal notranslate"><span class="pre">Lattice.get_all_distances()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_brillouin_zone"><code class="docutils literal notranslate"><span class="pre">Lattice.get_brillouin_zone()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_cartesian_coords"><code class="docutils literal notranslate"><span class="pre">Lattice.get_cartesian_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_distance_and_image"><code class="docutils literal notranslate"><span class="pre">Lattice.get_distance_and_image()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_frac_coords_from_lll"><code class="docutils literal notranslate"><span class="pre">Lattice.get_frac_coords_from_lll()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_fractional_coords"><code class="docutils literal notranslate"><span class="pre">Lattice.get_fractional_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_lll_frac_coords"><code class="docutils literal notranslate"><span class="pre">Lattice.get_lll_frac_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_lll_reduced_lattice"><code class="docutils literal notranslate"><span class="pre">Lattice.get_lll_reduced_lattice()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_miller_index_from_coords"><code class="docutils literal notranslate"><span class="pre">Lattice.get_miller_index_from_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice"><code class="docutils literal notranslate"><span class="pre">Lattice.get_niggli_reduced_lattice()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere"><code class="docutils literal notranslate"><span class="pre">Lattice.get_points_in_sphere()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_old"><code class="docutils literal notranslate"><span class="pre">Lattice.get_points_in_sphere_old()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_py"><code class="docutils literal notranslate"><span class="pre">Lattice.get_points_in_sphere_py()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_recp_symmetry_operation"><code class="docutils literal notranslate"><span class="pre">Lattice.get_recp_symmetry_operation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions"><code class="docutils literal notranslate"><span class="pre">Lattice.get_vector_along_lattice_directions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.get_wigner_seitz_cell"><code class="docutils literal notranslate"><span class="pre">Lattice.get_wigner_seitz_cell()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.hexagonal"><code class="docutils literal notranslate"><span class="pre">Lattice.hexagonal()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.inv_matrix"><code class="docutils literal notranslate"><span class="pre">Lattice.inv_matrix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.is_3d_periodic"><code class="docutils literal notranslate"><span class="pre">Lattice.is_3d_periodic</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.is_hexagonal"><code class="docutils literal notranslate"><span class="pre">Lattice.is_hexagonal()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.is_orthogonal"><code class="docutils literal notranslate"><span class="pre">Lattice.is_orthogonal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.lengths"><code class="docutils literal notranslate"><span class="pre">Lattice.lengths</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.lll_inverse"><code class="docutils literal notranslate"><span class="pre">Lattice.lll_inverse</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.lll_mapping"><code class="docutils literal notranslate"><span class="pre">Lattice.lll_mapping</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.lll_matrix"><code class="docutils literal notranslate"><span class="pre">Lattice.lll_matrix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.matrix"><code class="docutils literal notranslate"><span class="pre">Lattice.matrix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.metric_tensor"><code class="docutils literal notranslate"><span class="pre">Lattice.metric_tensor</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.monoclinic"><code class="docutils literal notranslate"><span class="pre">Lattice.monoclinic()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.norm"><code class="docutils literal notranslate"><span class="pre">Lattice.norm()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.orthorhombic"><code class="docutils literal notranslate"><span class="pre">Lattice.orthorhombic()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.parameters"><code class="docutils literal notranslate"><span class="pre">Lattice.parameters</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.params_dict"><code class="docutils literal notranslate"><span class="pre">Lattice.params_dict</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.pbc"><code class="docutils literal notranslate"><span class="pre">Lattice.pbc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice"><code class="docutils literal notranslate"><span class="pre">Lattice.reciprocal_lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic"><code class="docutils literal notranslate"><span class="pre">Lattice.reciprocal_lattice_crystallographic</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.rhombohedral"><code class="docutils literal notranslate"><span class="pre">Lattice.rhombohedral()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.scale"><code class="docutils literal notranslate"><span class="pre">Lattice.scale()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.selling_dist"><code class="docutils literal notranslate"><span class="pre">Lattice.selling_dist()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.selling_vector"><code class="docutils literal notranslate"><span class="pre">Lattice.selling_vector</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.tetragonal"><code class="docutils literal notranslate"><span class="pre">Lattice.tetragonal()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.Lattice.volume"><code class="docutils literal notranslate"><span class="pre">Lattice.volume</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.lattice.find_neighbors"><code class="docutils literal notranslate"><span class="pre">find_neighbors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.get_integer_index"><code class="docutils literal notranslate"><span class="pre">get_integer_index()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.lattice.get_points_in_spheres"><code class="docutils literal notranslate"><span class="pre">get_points_in_spheres()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.libxcfunc">pymatgen.core.libxcfunc module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc"><code class="docutils literal notranslate"><span class="pre">LibxcFunc</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_AM05"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_AM05</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_APBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_APBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_BGCP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_BGCP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_FT97"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_FT97</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_GAM"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_GAM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_HCTH_A"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_HCTH_A</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LM"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_LM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_N12</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12_SX"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_N12_SX</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OPTC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_OPTC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_B88"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_OP_B88</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_G96"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_OP_G96</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_OP_PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PW91"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_OP_PW91</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_XALPHA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_OP_XALPHA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_P86"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_P86</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEFE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_PBEFE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEINT"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_PBEINT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBELOC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_PBELOC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_JRGX"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_PBE_JRGX</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_SOL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_PBE_SOL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PW91"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_PW91</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_Q2D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_Q2D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REGTPSS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_REGTPSS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REVTCA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_REVTCA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_RGE2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_RGE2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_SOGGA11</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11_X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_SOGGA11_X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SPBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_SPBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_TCA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_TCA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_WI</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI0"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_WI0</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_WL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_XPBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_XPBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBEINT"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_ZPBEINT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBESOL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_C_ZPBESOL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_ABSP1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_ABSP2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_APBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBEINT"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_APBEINT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_BALTIN"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_BALTIN</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_DK"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_DK</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ERNZERHOF"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_ERNZERHOF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_B88"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_FR_B88</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_PW86"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_FR_PW86</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GE2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_GE2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GOLDEN"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_GOLDEN</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GP85"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_GP85</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GR"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_GR</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LC94"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_LC94</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LIEB"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_LIEB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LLP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_LLP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LUDENA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_LUDENA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_MEYER"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_MEYER</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_OL1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_OL2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PEARSON"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_PEARSON</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PERDEW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_PERDEW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_REVAPBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBEINT"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_REVAPBEINT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TFVW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_TFVW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_THAKKAR"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_THAKKAR</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_TW1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_TW2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW3"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_TW3</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW4"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_TW4</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VJKS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_VJKS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VSK"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_VSK</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_VW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_YT65"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_K_YT65</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_B97_D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_GGA1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_B97_GGA1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_EDF1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_EDF1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_120"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_HCTH_120</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_147"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_HCTH_147</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_HCTH_407</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407P"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_HCTH_407P</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_93"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_HCTH_93</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P14"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_HCTH_P14</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P76"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_HCTH_P76</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_KT2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_KT2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_MOHLYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_MOHLYP2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MPWLYP1W"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_MPWLYP1W</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OBLYP_D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_OBLYP_D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPBE_D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_OPBE_D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPWLYP_D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_OPWLYP_D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBE1W"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_PBE1W</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBELYP1W"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_PBELYP1W</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_TH1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_TH2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH3"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_TH3</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH4"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_TH4</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_TH_FC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCFO"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_TH_FCFO</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCO"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_TH_FCO</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_TH_FL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_VV10"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_VV10</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_XLYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_XC_XLYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_2D_B86</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_2D_B86_MGC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_2D_B88</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_2D_PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_AIRY</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_AK13</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_AM05</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_APBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_B86</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_B86_MGC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_B86_R</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B88"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_B88</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BAYESIAN"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_BAYESIAN</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BGCP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_BGCP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BPCCAC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_BPCCAC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_C09X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_C09X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_CAP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_CAP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_DK87_R1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_DK87_R2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_EV93"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_EV93</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_A"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_FT97_A</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_B"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_FT97_B</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_G96</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_GAM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_HCTH_A</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_HERMAN</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_HJS_B88</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_HJS_B88_V2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_HJS_B97X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_HJS_PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_HJS_PBE_SOL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_HTBS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_ITYH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_KT1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_LAG</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_LAMBDA_CH_N</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_LAMBDA_LO_N</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_LAMBDA_OC2_N</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_LB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_LBM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_LG93</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_LV_RPW86</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MB88"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_MB88</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_MPBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPW91"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_MPW91</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_N12"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_N12</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OL2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_OL2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTB88_VDW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_OPTB88_VDW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTPBE_VDW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_OPTPBE_VDW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTX"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_OPTX</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBEA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEFE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBEFE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBEINT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBEK1_VDW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBE_JSJR</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBE_MOL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBE_R</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBE_SOL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PBE_TCA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PW86</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_PW91</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_Q2D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_RGE2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_RPBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_RPW86</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_SFAT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_SOGGA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_SOGGA11</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_SSB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_SSB_D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_SSB_SW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_VMT84_GE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_VMT84_PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_VMT_GE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_VMT_PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_WC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_WPBEH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.GGA_X_XPBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B1LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B1PW91</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B1WC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B3LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B3LYP5</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B3LYPs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B3P86</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B3PW91</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B97</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B97_1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B97_1p</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B97_2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B97_3</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_B97_K</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_BHANDH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_BHANDHLYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_CAMY_B3LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_CAMY_BLYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_CAM_B3LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_CAP0</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_EDF2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_HJS_B88</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_HJS_B97X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_HJS_PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_HPBEINT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_HSE03</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_HSE06</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_LCY_BLYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_LCY_PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_LC_VV10</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_LRC_WPBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_LRC_WPBEH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_MB3LYP_RC04</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_MPW3LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_MPW3PW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_MPWLYP1M</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_O3LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_PBE0_13</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_PBEH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_REVB3LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_SB98_1a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_SB98_1b</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_SB98_1c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_SB98_2a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_SB98_2b</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_SB98_2c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_WB97</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_WB97X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_WB97X_D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_WB97X_V</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_X3LYP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_mPW1K</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_XC_mPW1PW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_X_N12_SX</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_GGA_X_SOGGA11_X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_B86B95</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_B88B95</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_BB1K</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_M05</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_M05_2X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_M06</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_M06_2X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_M06_HF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_M08_HX</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_M08_SO</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_M11</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_MPW1B95</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_MPWB1K</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_PW6B95</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_PW86B95</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_PWB6K</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_REVTPSSH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_TPSSH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_WB97M_V</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_X1B95</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_XC_XB1K</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_X_DLDF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_X_MN12_SX</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_X_MN15</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_X_MS2H</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_X_MVSH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.HYB_MGGA_X_SCAN0</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_CSC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_1D_CSC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_LOOS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_1D_LOOS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_AMGB"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_2D_AMGB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_PRM"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_2D_PRM</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_GL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GOMBAS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_GOMBAS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_HL"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_HL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_ML1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_ML2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_OB_PW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_OB_PZ</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_PW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_PW_MOD</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_PW_RPA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_PZ</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_PZ_MOD</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_RC04</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_RPA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_VWN</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_VWN_1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_VWN_2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_VWN_3</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_VWN_4</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_VWN_RPA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_WIGNER</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_XALPHA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_C_vBH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_K_LP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_K_TF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_XC_KSDT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_XC_TETER93</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_XC_ZLP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_X_1D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.LDA_X_2D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_BC95</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_CC06</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_CS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_DLDF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M05</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M05_2X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M06</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M06_2X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M06_HF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M06_L</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M08_HX</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M08_SO</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M11</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_M11_L</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_MN12_L</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_MN12_SX</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_MN15</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_MN15_L</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_PKZB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_REVTPSS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_SCAN</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_TPSS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_TPSSLOC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_C_VSXC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_XC_B97M_V</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_XC_OTPSS_D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_XC_TPSSLYP1W</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_XC_ZLP</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_2D_PRHG07</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_2D_PRHG07_PRP10</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_BJ06</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_BLOC</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_BR89</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_GVT4</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_LTA</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M05</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M05_2X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M06</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M06_2X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M06_HF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M06_L</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M08_HX</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M08_SO</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M11</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_M11_L</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MBEEF</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MBEEFVDW</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MK00</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MK00B</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MN12_L</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MN15_L</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MODTPSS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MS0</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MS1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MS2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_MVS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_PKZB</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_REVTPSS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_RPP09</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_SCAN</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_TAU_HCTH</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_TB09</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.MGGA_X_TPSS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.all_families"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.all_families()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.all_kinds"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.all_kinds()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.as_dict"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.from_dict"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.info_dict"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.info_dict</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.is_c_kind"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.is_c_kind</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.is_gga_family"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.is_gga_family</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.is_hyb_gga_family</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.is_hyb_mgga_family</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.is_k_kind"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.is_k_kind</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.is_lda_family"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.is_lda_family</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.is_mgga_family</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.is_x_kind"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.is_x_kind</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.is_xc_kind</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc.to_json"><code class="docutils literal notranslate"><span class="pre">LibxcFunc.to_json()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.molecular_orbitals">pymatgen.core.molecular_orbitals module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals"><code class="docutils literal notranslate"><span class="pre">MolecularOrbitals</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.composition"><code class="docutils literal notranslate"><span class="pre">MolecularOrbitals.composition</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elements"><code class="docutils literal notranslate"><span class="pre">MolecularOrbitals.elements</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg"><code class="docutils literal notranslate"><span class="pre">MolecularOrbitals.elec_neg</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos"><code class="docutils literal notranslate"><span class="pre">MolecularOrbitals.aos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges"><code class="docutils literal notranslate"><span class="pre">MolecularOrbitals.band_edges</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list"><code class="docutils literal notranslate"><span class="pre">MolecularOrbitals.aos_as_list()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity"><code class="docutils literal notranslate"><span class="pre">MolecularOrbitals.max_electronegativity()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges"><code class="docutils literal notranslate"><span class="pre">MolecularOrbitals.obtain_band_edges()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.operations">pymatgen.core.operations module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp"><code class="docutils literal notranslate"><span class="pre">MagSymmOp</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp.as_dict"><code class="docutils literal notranslate"><span class="pre">MagSymmOp.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp.as_xyzt_str"><code class="docutils literal notranslate"><span class="pre">MagSymmOp.as_xyzt_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp.from_dict"><code class="docutils literal notranslate"><span class="pre">MagSymmOp.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal"><code class="docutils literal notranslate"><span class="pre">MagSymmOp.from_rotation_and_translation_and_time_reversal()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp.from_symmop"><code class="docutils literal notranslate"><span class="pre">MagSymmOp.from_symmop()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp.from_xyzt_str"><code class="docutils literal notranslate"><span class="pre">MagSymmOp.from_xyzt_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp.operate_magmom"><code class="docutils literal notranslate"><span class="pre">MagSymmOp.operate_magmom()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp"><code class="docutils literal notranslate"><span class="pre">SymmOp</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.affine_matrix"><code class="docutils literal notranslate"><span class="pre">SymmOp.affine_matrix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.apply_rotation_only"><code class="docutils literal notranslate"><span class="pre">SymmOp.apply_rotation_only()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related"><code class="docutils literal notranslate"><span class="pre">SymmOp.are_symmetrically_related()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors"><code class="docutils literal notranslate"><span class="pre">SymmOp.are_symmetrically_related_vectors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.as_dict"><code class="docutils literal notranslate"><span class="pre">SymmOp.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.as_xyz_str"><code class="docutils literal notranslate"><span class="pre">SymmOp.as_xyz_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.from_axis_angle_and_translation"><code class="docutils literal notranslate"><span class="pre">SymmOp.from_axis_angle_and_translation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.from_dict"><code class="docutils literal notranslate"><span class="pre">SymmOp.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.from_origin_axis_angle"><code class="docutils literal notranslate"><span class="pre">SymmOp.from_origin_axis_angle()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.from_rotation_and_translation"><code class="docutils literal notranslate"><span class="pre">SymmOp.from_rotation_and_translation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.from_xyz_str"><code class="docutils literal notranslate"><span class="pre">SymmOp.from_xyz_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.inverse"><code class="docutils literal notranslate"><span class="pre">SymmOp.inverse</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.inversion"><code class="docutils literal notranslate"><span class="pre">SymmOp.inversion()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.operate"><code class="docutils literal notranslate"><span class="pre">SymmOp.operate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.operate_multi"><code class="docutils literal notranslate"><span class="pre">SymmOp.operate_multi()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.reflection"><code class="docutils literal notranslate"><span class="pre">SymmOp.reflection()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.rotation_matrix"><code class="docutils literal notranslate"><span class="pre">SymmOp.rotation_matrix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.rotoreflection"><code class="docutils literal notranslate"><span class="pre">SymmOp.rotoreflection()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.transform_tensor"><code class="docutils literal notranslate"><span class="pre">SymmOp.transform_tensor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.operations.SymmOp.translation_vector"><code class="docutils literal notranslate"><span class="pre">SymmOp.translation_vector</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.periodic_table">pymatgen.core.periodic_table module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecie"><code class="docutils literal notranslate"><span class="pre">DummySpecie</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies"><code class="docutils literal notranslate"><span class="pre">DummySpecies</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies.oxi_state"><code class="docutils literal notranslate"><span class="pre">DummySpecies.oxi_state</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies.Z"><code class="docutils literal notranslate"><span class="pre">DummySpecies.Z</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies.A"><code class="docutils literal notranslate"><span class="pre">DummySpecies.A</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies.X"><code class="docutils literal notranslate"><span class="pre">DummySpecies.X</span></code></a></li>
<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">DummySpecies.A</span></code></a></li>
<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">DummySpecies.X</span></code></a></li>
<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">DummySpecies.Z</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies.as_dict"><code class="docutils literal notranslate"><span class="pre">DummySpecies.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies.from_dict"><code class="docutils literal notranslate"><span class="pre">DummySpecies.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies.from_str"><code class="docutils literal notranslate"><span class="pre">DummySpecies.from_str()</span></code></a></li>
<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">DummySpecies.oxi_state</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies.symbol"><code class="docutils literal notranslate"><span class="pre">DummySpecies.symbol</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element"><code class="docutils literal notranslate"><span class="pre">Element</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Z"><code class="docutils literal notranslate"><span class="pre">Element.Z</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.symbol"><code class="docutils literal notranslate"><span class="pre">Element.symbol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.long_name"><code class="docutils literal notranslate"><span class="pre">Element.long_name</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.A"><code class="docutils literal notranslate"><span class="pre">Element.A</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.atomic_radius_calculated"><code class="docutils literal notranslate"><span class="pre">Element.atomic_radius_calculated</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.van_der_waals_radius"><code class="docutils literal notranslate"><span class="pre">Element.van_der_waals_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.mendeleev_no"><code class="docutils literal notranslate"><span class="pre">Element.mendeleev_no</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.electrical_resistivity"><code class="docutils literal notranslate"><span class="pre">Element.electrical_resistivity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.velocity_of_sound"><code class="docutils literal notranslate"><span class="pre">Element.velocity_of_sound</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.reflectivity"><code class="docutils literal notranslate"><span class="pre">Element.reflectivity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.refractive_index"><code class="docutils literal notranslate"><span class="pre">Element.refractive_index</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.poissons_ratio"><code class="docutils literal notranslate"><span class="pre">Element.poissons_ratio</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.molar_volume"><code class="docutils literal notranslate"><span class="pre">Element.molar_volume</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.electronic_structure"><code class="docutils literal notranslate"><span class="pre">Element.electronic_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.atomic_orbitals"><code class="docutils literal notranslate"><span class="pre">Element.atomic_orbitals</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.atomic_orbitals_eV"><code class="docutils literal notranslate"><span class="pre">Element.atomic_orbitals_eV</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.thermal_conductivity"><code class="docutils literal notranslate"><span class="pre">Element.thermal_conductivity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.boiling_point"><code class="docutils literal notranslate"><span class="pre">Element.boiling_point</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.melting_point"><code class="docutils literal notranslate"><span class="pre">Element.melting_point</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.critical_temperature"><code class="docutils literal notranslate"><span class="pre">Element.critical_temperature</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.superconduction_temperature"><code class="docutils literal notranslate"><span class="pre">Element.superconduction_temperature</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.liquid_range"><code class="docutils literal notranslate"><span class="pre">Element.liquid_range</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.bulk_modulus"><code class="docutils literal notranslate"><span class="pre">Element.bulk_modulus</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.youngs_modulus"><code class="docutils literal notranslate"><span class="pre">Element.youngs_modulus</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.brinell_hardness"><code class="docutils literal notranslate"><span class="pre">Element.brinell_hardness</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.rigidity_modulus"><code class="docutils literal notranslate"><span class="pre">Element.rigidity_modulus</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.mineral_hardness"><code class="docutils literal notranslate"><span class="pre">Element.mineral_hardness</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.vickers_hardness"><code class="docutils literal notranslate"><span class="pre">Element.vickers_hardness</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.density_of_solid"><code class="docutils literal notranslate"><span class="pre">Element.density_of_solid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.coefficient_of_linear_thermal_expansion"><code class="docutils literal notranslate"><span class="pre">Element.coefficient_of_linear_thermal_expansion</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.ground_level"><code class="docutils literal notranslate"><span class="pre">Element.ground_level</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.ionization_energies"><code class="docutils literal notranslate"><span class="pre">Element.ionization_energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ac"><code class="docutils literal notranslate"><span class="pre">Element.Ac</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ag"><code class="docutils literal notranslate"><span class="pre">Element.Ag</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Al"><code class="docutils literal notranslate"><span class="pre">Element.Al</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Am"><code class="docutils literal notranslate"><span class="pre">Element.Am</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ar"><code class="docutils literal notranslate"><span class="pre">Element.Ar</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.As"><code class="docutils literal notranslate"><span class="pre">Element.As</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.At"><code class="docutils literal notranslate"><span class="pre">Element.At</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Au"><code class="docutils literal notranslate"><span class="pre">Element.Au</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.B"><code class="docutils literal notranslate"><span class="pre">Element.B</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ba"><code class="docutils literal notranslate"><span class="pre">Element.Ba</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Be"><code class="docutils literal notranslate"><span class="pre">Element.Be</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Bh"><code class="docutils literal notranslate"><span class="pre">Element.Bh</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Bi"><code class="docutils literal notranslate"><span class="pre">Element.Bi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Bk"><code class="docutils literal notranslate"><span class="pre">Element.Bk</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Br"><code class="docutils literal notranslate"><span class="pre">Element.Br</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.C"><code class="docutils literal notranslate"><span class="pre">Element.C</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ca"><code class="docutils literal notranslate"><span class="pre">Element.Ca</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Cd"><code class="docutils literal notranslate"><span class="pre">Element.Cd</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ce"><code class="docutils literal notranslate"><span class="pre">Element.Ce</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Cf"><code class="docutils literal notranslate"><span class="pre">Element.Cf</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Cl"><code class="docutils literal notranslate"><span class="pre">Element.Cl</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Cm"><code class="docutils literal notranslate"><span class="pre">Element.Cm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Cn"><code class="docutils literal notranslate"><span class="pre">Element.Cn</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Co"><code class="docutils literal notranslate"><span class="pre">Element.Co</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Cr"><code class="docutils literal notranslate"><span class="pre">Element.Cr</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Cs"><code class="docutils literal notranslate"><span class="pre">Element.Cs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Cu"><code class="docutils literal notranslate"><span class="pre">Element.Cu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.D"><code class="docutils literal notranslate"><span class="pre">Element.D</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Db"><code class="docutils literal notranslate"><span class="pre">Element.Db</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ds"><code class="docutils literal notranslate"><span class="pre">Element.Ds</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Dy"><code class="docutils literal notranslate"><span class="pre">Element.Dy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Er"><code class="docutils literal notranslate"><span class="pre">Element.Er</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Es"><code class="docutils literal notranslate"><span class="pre">Element.Es</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Eu"><code class="docutils literal notranslate"><span class="pre">Element.Eu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.F"><code class="docutils literal notranslate"><span class="pre">Element.F</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Fe"><code class="docutils literal notranslate"><span class="pre">Element.Fe</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Fl"><code class="docutils literal notranslate"><span class="pre">Element.Fl</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Fm"><code class="docutils literal notranslate"><span class="pre">Element.Fm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Fr"><code class="docutils literal notranslate"><span class="pre">Element.Fr</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ga"><code class="docutils literal notranslate"><span class="pre">Element.Ga</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Gd"><code class="docutils literal notranslate"><span class="pre">Element.Gd</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ge"><code class="docutils literal notranslate"><span class="pre">Element.Ge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.H"><code class="docutils literal notranslate"><span class="pre">Element.H</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.He"><code class="docutils literal notranslate"><span class="pre">Element.He</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Hf"><code class="docutils literal notranslate"><span class="pre">Element.Hf</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Hg"><code class="docutils literal notranslate"><span class="pre">Element.Hg</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ho"><code class="docutils literal notranslate"><span class="pre">Element.Ho</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Hs"><code class="docutils literal notranslate"><span class="pre">Element.Hs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.I"><code class="docutils literal notranslate"><span class="pre">Element.I</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.In"><code class="docutils literal notranslate"><span class="pre">Element.In</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ir"><code class="docutils literal notranslate"><span class="pre">Element.Ir</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.K"><code class="docutils literal notranslate"><span class="pre">Element.K</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Kr"><code class="docutils literal notranslate"><span class="pre">Element.Kr</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.La"><code class="docutils literal notranslate"><span class="pre">Element.La</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Li"><code class="docutils literal notranslate"><span class="pre">Element.Li</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Lr"><code class="docutils literal notranslate"><span class="pre">Element.Lr</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Lu"><code class="docutils literal notranslate"><span class="pre">Element.Lu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Lv"><code class="docutils literal notranslate"><span class="pre">Element.Lv</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Mc"><code class="docutils literal notranslate"><span class="pre">Element.Mc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Md"><code class="docutils literal notranslate"><span class="pre">Element.Md</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Mg"><code class="docutils literal notranslate"><span class="pre">Element.Mg</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Mn"><code class="docutils literal notranslate"><span class="pre">Element.Mn</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Mo"><code class="docutils literal notranslate"><span class="pre">Element.Mo</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Mt"><code class="docutils literal notranslate"><span class="pre">Element.Mt</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.N"><code class="docutils literal notranslate"><span class="pre">Element.N</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Na"><code class="docutils literal notranslate"><span class="pre">Element.Na</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Nb"><code class="docutils literal notranslate"><span class="pre">Element.Nb</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Nd"><code class="docutils literal notranslate"><span class="pre">Element.Nd</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ne"><code class="docutils literal notranslate"><span class="pre">Element.Ne</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Nh"><code class="docutils literal notranslate"><span class="pre">Element.Nh</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ni"><code class="docutils literal notranslate"><span class="pre">Element.Ni</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.No"><code class="docutils literal notranslate"><span class="pre">Element.No</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Np"><code class="docutils literal notranslate"><span class="pre">Element.Np</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.O"><code class="docutils literal notranslate"><span class="pre">Element.O</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Og"><code class="docutils literal notranslate"><span class="pre">Element.Og</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Os"><code class="docutils literal notranslate"><span class="pre">Element.Os</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.P"><code class="docutils literal notranslate"><span class="pre">Element.P</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Pa"><code class="docutils literal notranslate"><span class="pre">Element.Pa</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Pb"><code class="docutils literal notranslate"><span class="pre">Element.Pb</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Pd"><code class="docutils literal notranslate"><span class="pre">Element.Pd</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Pm"><code class="docutils literal notranslate"><span class="pre">Element.Pm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Po"><code class="docutils literal notranslate"><span class="pre">Element.Po</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Pr"><code class="docutils literal notranslate"><span class="pre">Element.Pr</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Pt"><code class="docutils literal notranslate"><span class="pre">Element.Pt</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Pu"><code class="docutils literal notranslate"><span class="pre">Element.Pu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ra"><code class="docutils literal notranslate"><span class="pre">Element.Ra</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Rb"><code class="docutils literal notranslate"><span class="pre">Element.Rb</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Re"><code class="docutils literal notranslate"><span class="pre">Element.Re</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Rf"><code class="docutils literal notranslate"><span class="pre">Element.Rf</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Rg"><code class="docutils literal notranslate"><span class="pre">Element.Rg</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Rh"><code class="docutils literal notranslate"><span class="pre">Element.Rh</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Rn"><code class="docutils literal notranslate"><span class="pre">Element.Rn</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ru"><code class="docutils literal notranslate"><span class="pre">Element.Ru</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.S"><code class="docutils literal notranslate"><span class="pre">Element.S</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Sb"><code class="docutils literal notranslate"><span class="pre">Element.Sb</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Sc"><code class="docutils literal notranslate"><span class="pre">Element.Sc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Se"><code class="docutils literal notranslate"><span class="pre">Element.Se</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Sg"><code class="docutils literal notranslate"><span class="pre">Element.Sg</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Si"><code class="docutils literal notranslate"><span class="pre">Element.Si</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Sm"><code class="docutils literal notranslate"><span class="pre">Element.Sm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Sn"><code class="docutils literal notranslate"><span class="pre">Element.Sn</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Sr"><code class="docutils literal notranslate"><span class="pre">Element.Sr</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.T"><code class="docutils literal notranslate"><span class="pre">Element.T</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ta"><code class="docutils literal notranslate"><span class="pre">Element.Ta</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Tb"><code class="docutils literal notranslate"><span class="pre">Element.Tb</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Tc"><code class="docutils literal notranslate"><span class="pre">Element.Tc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Te"><code class="docutils literal notranslate"><span class="pre">Element.Te</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Th"><code class="docutils literal notranslate"><span class="pre">Element.Th</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ti"><code class="docutils literal notranslate"><span class="pre">Element.Ti</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Tl"><code class="docutils literal notranslate"><span class="pre">Element.Tl</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Tm"><code class="docutils literal notranslate"><span class="pre">Element.Tm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Ts"><code class="docutils literal notranslate"><span class="pre">Element.Ts</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.U"><code class="docutils literal notranslate"><span class="pre">Element.U</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.V"><code class="docutils literal notranslate"><span class="pre">Element.V</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.W"><code class="docutils literal notranslate"><span class="pre">Element.W</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Xe"><code class="docutils literal notranslate"><span class="pre">Element.Xe</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Y"><code class="docutils literal notranslate"><span class="pre">Element.Y</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Yb"><code class="docutils literal notranslate"><span class="pre">Element.Yb</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Zn"><code class="docutils literal notranslate"><span class="pre">Element.Zn</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Element.Zr"><code class="docutils literal notranslate"><span class="pre">Element.Zr</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase"><code class="docutils literal notranslate"><span class="pre">ElementBase</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.Z"><code class="docutils literal notranslate"><span class="pre">ElementBase.Z</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.symbol"><code class="docutils literal notranslate"><span class="pre">ElementBase.symbol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.long_name"><code class="docutils literal notranslate"><span class="pre">ElementBase.long_name</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.A"><code class="docutils literal notranslate"><span class="pre">ElementBase.A</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius_calculated"><code class="docutils literal notranslate"><span class="pre">ElementBase.atomic_radius_calculated</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.van_der_waals_radius"><code class="docutils literal notranslate"><span class="pre">ElementBase.van_der_waals_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.mendeleev_no"><code class="docutils literal notranslate"><span class="pre">ElementBase.mendeleev_no</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.electrical_resistivity"><code class="docutils literal notranslate"><span class="pre">ElementBase.electrical_resistivity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.velocity_of_sound"><code class="docutils literal notranslate"><span class="pre">ElementBase.velocity_of_sound</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.reflectivity"><code class="docutils literal notranslate"><span class="pre">ElementBase.reflectivity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.refractive_index"><code class="docutils literal notranslate"><span class="pre">ElementBase.refractive_index</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.poissons_ratio"><code class="docutils literal notranslate"><span class="pre">ElementBase.poissons_ratio</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.molar_volume"><code class="docutils literal notranslate"><span class="pre">ElementBase.molar_volume</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.electronic_structure"><code class="docutils literal notranslate"><span class="pre">ElementBase.electronic_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals"><code class="docutils literal notranslate"><span class="pre">ElementBase.atomic_orbitals</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV"><code class="docutils literal notranslate"><span class="pre">ElementBase.atomic_orbitals_eV</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.thermal_conductivity"><code class="docutils literal notranslate"><span class="pre">ElementBase.thermal_conductivity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.boiling_point"><code class="docutils literal notranslate"><span class="pre">ElementBase.boiling_point</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.melting_point"><code class="docutils literal notranslate"><span class="pre">ElementBase.melting_point</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.critical_temperature"><code class="docutils literal notranslate"><span class="pre">ElementBase.critical_temperature</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.superconduction_temperature"><code class="docutils literal notranslate"><span class="pre">ElementBase.superconduction_temperature</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.liquid_range"><code class="docutils literal notranslate"><span class="pre">ElementBase.liquid_range</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.bulk_modulus"><code class="docutils literal notranslate"><span class="pre">ElementBase.bulk_modulus</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.youngs_modulus"><code class="docutils literal notranslate"><span class="pre">ElementBase.youngs_modulus</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.brinell_hardness"><code class="docutils literal notranslate"><span class="pre">ElementBase.brinell_hardness</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.rigidity_modulus"><code class="docutils literal notranslate"><span class="pre">ElementBase.rigidity_modulus</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.mineral_hardness"><code class="docutils literal notranslate"><span class="pre">ElementBase.mineral_hardness</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.vickers_hardness"><code class="docutils literal notranslate"><span class="pre">ElementBase.vickers_hardness</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.density_of_solid"><code class="docutils literal notranslate"><span class="pre">ElementBase.density_of_solid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.coefficient_of_linear_thermal_expansion"><code class="docutils literal notranslate"><span class="pre">ElementBase.coefficient_of_linear_thermal_expansion</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.ground_level"><code class="docutils literal notranslate"><span class="pre">ElementBase.ground_level</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.ionization_energies"><code class="docutils literal notranslate"><span class="pre">ElementBase.ionization_energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.X"><code class="docutils literal notranslate"><span class="pre">ElementBase.X</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.as_dict"><code class="docutils literal notranslate"><span class="pre">ElementBase.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass"><code class="docutils literal notranslate"><span class="pre">ElementBase.atomic_mass</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass_number"><code class="docutils literal notranslate"><span class="pre">ElementBase.atomic_mass_number</span></code></a></li>
<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">ElementBase.atomic_orbitals_eV</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius"><code class="docutils literal notranslate"><span class="pre">ElementBase.atomic_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.average_anionic_radius"><code class="docutils literal notranslate"><span class="pre">ElementBase.average_anionic_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.average_cationic_radius"><code class="docutils literal notranslate"><span class="pre">ElementBase.average_cationic_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.average_ionic_radius"><code class="docutils literal notranslate"><span class="pre">ElementBase.average_ionic_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.block"><code class="docutils literal notranslate"><span class="pre">ElementBase.block</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.common_oxidation_states"><code class="docutils literal notranslate"><span class="pre">ElementBase.common_oxidation_states</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.data"><code class="docutils literal notranslate"><span class="pre">ElementBase.data</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.electron_affinity"><code class="docutils literal notranslate"><span class="pre">ElementBase.electron_affinity</span></code></a></li>
<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">ElementBase.electronic_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.from_Z"><code class="docutils literal notranslate"><span class="pre">ElementBase.from_Z()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.from_dict"><code class="docutils literal notranslate"><span class="pre">ElementBase.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.from_name"><code class="docutils literal notranslate"><span class="pre">ElementBase.from_name()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.from_row_and_group"><code class="docutils literal notranslate"><span class="pre">ElementBase.from_row_and_group()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.full_electronic_structure"><code class="docutils literal notranslate"><span class="pre">ElementBase.full_electronic_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol"><code class="docutils literal notranslate"><span class="pre">ElementBase.ground_state_term_symbol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.group"><code class="docutils literal notranslate"><span class="pre">ElementBase.group</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states"><code class="docutils literal notranslate"><span class="pre">ElementBase.icsd_oxidation_states</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.ionic_radii"><code class="docutils literal notranslate"><span class="pre">ElementBase.ionic_radii</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.ionization_energy"><code class="docutils literal notranslate"><span class="pre">ElementBase.ionization_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_actinoid"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_actinoid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_alkali"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_alkali</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_alkaline"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_alkaline</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_chalcogen"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_chalcogen</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_halogen"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_halogen</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_lanthanoid"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_lanthanoid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_metal"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_metal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_metalloid"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_metalloid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_noble_gas"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_noble_gas</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_post_transition_metal"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_post_transition_metal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_quadrupolar"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_quadrupolar</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_radioactive"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_radioactive</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_rare_earth</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_transition_metal"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_transition_metal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.is_valid_symbol"><code class="docutils literal notranslate"><span class="pre">ElementBase.is_valid_symbol()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.iupac_ordering"><code class="docutils literal notranslate"><span class="pre">ElementBase.iupac_ordering</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.max_oxidation_state"><code class="docutils literal notranslate"><span class="pre">ElementBase.max_oxidation_state</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.min_oxidation_state"><code class="docutils literal notranslate"><span class="pre">ElementBase.min_oxidation_state</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.n_electrons"><code class="docutils literal notranslate"><span class="pre">ElementBase.n_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment"><code class="docutils literal notranslate"><span class="pre">ElementBase.nmr_quadrupole_moment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.number"><code class="docutils literal notranslate"><span class="pre">ElementBase.number</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.oxidation_states"><code class="docutils literal notranslate"><span class="pre">ElementBase.oxidation_states</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.print_periodic_table"><code class="docutils literal notranslate"><span class="pre">ElementBase.print_periodic_table()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.row"><code class="docutils literal notranslate"><span class="pre">ElementBase.row</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.term_symbols"><code class="docutils literal notranslate"><span class="pre">ElementBase.term_symbols</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase.valence"><code class="docutils literal notranslate"><span class="pre">ElementBase.valence</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType"><code class="docutils literal notranslate"><span class="pre">ElementType</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.actinoid"><code class="docutils literal notranslate"><span class="pre">ElementType.actinoid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.alkali"><code class="docutils literal notranslate"><span class="pre">ElementType.alkali</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.alkaline"><code class="docutils literal notranslate"><span class="pre">ElementType.alkaline</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.chalcogen"><code class="docutils literal notranslate"><span class="pre">ElementType.chalcogen</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.d_block"><code class="docutils literal notranslate"><span class="pre">ElementType.d_block</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.f_block"><code class="docutils literal notranslate"><span class="pre">ElementType.f_block</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.halogen"><code class="docutils literal notranslate"><span class="pre">ElementType.halogen</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.lanthanoid"><code class="docutils literal notranslate"><span class="pre">ElementType.lanthanoid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.metal"><code class="docutils literal notranslate"><span class="pre">ElementType.metal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.metalloid"><code class="docutils literal notranslate"><span class="pre">ElementType.metalloid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.noble_gas"><code class="docutils literal notranslate"><span class="pre">ElementType.noble_gas</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.p_block"><code class="docutils literal notranslate"><span class="pre">ElementType.p_block</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.post_transition_metal"><code class="docutils literal notranslate"><span class="pre">ElementType.post_transition_metal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.quadrupolar"><code class="docutils literal notranslate"><span class="pre">ElementType.quadrupolar</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.radioactive"><code class="docutils literal notranslate"><span class="pre">ElementType.radioactive</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.rare_earth_metal"><code class="docutils literal notranslate"><span class="pre">ElementType.rare_earth_metal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.s_block"><code class="docutils literal notranslate"><span class="pre">ElementType.s_block</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.ElementType.transition_metal"><code class="docutils literal notranslate"><span class="pre">ElementType.transition_metal</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Specie"><code class="docutils literal notranslate"><span class="pre">Specie</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species"><code class="docutils literal notranslate"><span class="pre">Species</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.STRING_MODE"><code class="docutils literal notranslate"><span class="pre">Species.STRING_MODE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.as_dict"><code class="docutils literal notranslate"><span class="pre">Species.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.electronic_structure"><code class="docutils literal notranslate"><span class="pre">Species.electronic_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.element"><code class="docutils literal notranslate"><span class="pre">Species.element</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.from_dict"><code class="docutils literal notranslate"><span class="pre">Species.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.from_str"><code class="docutils literal notranslate"><span class="pre">Species.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.full_electronic_structure"><code class="docutils literal notranslate"><span class="pre">Species.full_electronic_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.get_crystal_field_spin"><code class="docutils literal notranslate"><span class="pre">Species.get_crystal_field_spin()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment"><code class="docutils literal notranslate"><span class="pre">Species.get_nmr_quadrupole_moment()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.get_shannon_radius"><code class="docutils literal notranslate"><span class="pre">Species.get_shannon_radius()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.ionic_radius"><code class="docutils literal notranslate"><span class="pre">Species.ionic_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.n_electrons"><code class="docutils literal notranslate"><span class="pre">Species.n_electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.oxi_state"><code class="docutils literal notranslate"><span class="pre">Species.oxi_state</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.spin"><code class="docutils literal notranslate"><span class="pre">Species.spin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.to_pretty_string"><code class="docutils literal notranslate"><span class="pre">Species.to_pretty_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.Species.valence"><code class="docutils literal notranslate"><span class="pre">Species.valence</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.periodic_table.get_el_sp"><code class="docutils literal notranslate"><span class="pre">get_el_sp()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.sites">pymatgen.core.sites module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite"><code class="docutils literal notranslate"><span class="pre">PeriodicSite</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.a"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.as_dict"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.b"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.b</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.c"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.coords"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.distance"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.distance()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.distance_and_image"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.distance_and_image()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.distance_and_image_from_frac_coords"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.distance_and_image_from_frac_coords()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.frac_coords"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.frac_coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.from_dict"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.is_periodic_image"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.is_periodic_image()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.lattice"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.to_unit_cell"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.to_unit_cell()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.x"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.x</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.y"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.y</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite.z"><code class="docutils literal notranslate"><span class="pre">PeriodicSite.z</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site"><code class="docutils literal notranslate"><span class="pre">Site</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.as_dict"><code class="docutils literal notranslate"><span class="pre">Site.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.distance"><code class="docutils literal notranslate"><span class="pre">Site.distance()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.distance_from_point"><code class="docutils literal notranslate"><span class="pre">Site.distance_from_point()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.from_dict"><code class="docutils literal notranslate"><span class="pre">Site.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.is_ordered"><code class="docutils literal notranslate"><span class="pre">Site.is_ordered</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.label"><code class="docutils literal notranslate"><span class="pre">Site.label</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.position_atol"><code class="docutils literal notranslate"><span class="pre">Site.position_atol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.specie"><code class="docutils literal notranslate"><span class="pre">Site.specie</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.species"><code class="docutils literal notranslate"><span class="pre">Site.species</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.species_string"><code class="docutils literal notranslate"><span class="pre">Site.species_string</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.x"><code class="docutils literal notranslate"><span class="pre">Site.x</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.y"><code class="docutils literal notranslate"><span class="pre">Site.y</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.sites.Site.z"><code class="docutils literal notranslate"><span class="pre">Site.z</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.spectrum">pymatgen.core.spectrum module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.spectrum.Spectrum"><code class="docutils literal notranslate"><span class="pre">Spectrum</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.spectrum.Spectrum.XLABEL"><code class="docutils literal notranslate"><span class="pre">Spectrum.XLABEL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.spectrum.Spectrum.YLABEL"><code class="docutils literal notranslate"><span class="pre">Spectrum.YLABEL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.spectrum.Spectrum.copy"><code class="docutils literal notranslate"><span class="pre">Spectrum.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.spectrum.Spectrum.get_interpolated_value"><code class="docutils literal notranslate"><span class="pre">Spectrum.get_interpolated_value()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.spectrum.Spectrum.normalize"><code class="docutils literal notranslate"><span class="pre">Spectrum.normalize()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.spectrum.Spectrum.smear"><code class="docutils literal notranslate"><span class="pre">Spectrum.smear()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.spectrum.lorentzian"><code class="docutils literal notranslate"><span class="pre">lorentzian()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.structure">pymatgen.core.structure module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule"><code class="docutils literal notranslate"><span class="pre">IMolecule</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.as_dict"><code class="docutils literal notranslate"><span class="pre">IMolecule.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.break_bond"><code class="docutils literal notranslate"><span class="pre">IMolecule.break_bond()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.center_of_mass"><code class="docutils literal notranslate"><span class="pre">IMolecule.center_of_mass</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.charge"><code class="docutils literal notranslate"><span class="pre">IMolecule.charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.copy"><code class="docutils literal notranslate"><span class="pre">IMolecule.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.from_dict"><code class="docutils literal notranslate"><span class="pre">IMolecule.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.from_file"><code class="docutils literal notranslate"><span class="pre">IMolecule.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.from_sites"><code class="docutils literal notranslate"><span class="pre">IMolecule.from_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.from_str"><code class="docutils literal notranslate"><span class="pre">IMolecule.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.get_boxed_structure"><code class="docutils literal notranslate"><span class="pre">IMolecule.get_boxed_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.get_centered_molecule"><code class="docutils literal notranslate"><span class="pre">IMolecule.get_centered_molecule()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds"><code class="docutils literal notranslate"><span class="pre">IMolecule.get_covalent_bonds()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.get_distance"><code class="docutils literal notranslate"><span class="pre">IMolecule.get_distance()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.get_neighbors"><code class="docutils literal notranslate"><span class="pre">IMolecule.get_neighbors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell"><code class="docutils literal notranslate"><span class="pre">IMolecule.get_neighbors_in_shell()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere"><code class="docutils literal notranslate"><span class="pre">IMolecule.get_sites_in_sphere()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.get_zmatrix"><code class="docutils literal notranslate"><span class="pre">IMolecule.get_zmatrix()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.nelectrons"><code class="docutils literal notranslate"><span class="pre">IMolecule.nelectrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.spin_multiplicity"><code class="docutils literal notranslate"><span class="pre">IMolecule.spin_multiplicity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IMolecule.to"><code class="docutils literal notranslate"><span class="pre">IMolecule.to()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure"><code class="docutils literal notranslate"><span class="pre">IStructure</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.CellType"><code class="docutils literal notranslate"><span class="pre">IStructure.CellType</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.as_dataframe"><code class="docutils literal notranslate"><span class="pre">IStructure.as_dataframe()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.as_dict"><code class="docutils literal notranslate"><span class="pre">IStructure.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.charge"><code class="docutils literal notranslate"><span class="pre">IStructure.charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.copy"><code class="docutils literal notranslate"><span class="pre">IStructure.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.density"><code class="docutils literal notranslate"><span class="pre">IStructure.density</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.distance_matrix"><code class="docutils literal notranslate"><span class="pre">IStructure.distance_matrix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.frac_coords"><code class="docutils literal notranslate"><span class="pre">IStructure.frac_coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">IStructure.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_file"><code class="docutils literal notranslate"><span class="pre">IStructure.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_id"><code class="docutils literal notranslate"><span class="pre">IStructure.from_id()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_magnetic_spacegroup()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_sites"><code class="docutils literal notranslate"><span class="pre">IStructure.from_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_spacegroup()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_str"><code class="docutils literal notranslate"><span class="pre">IStructure.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_all_neighbors"><code class="docutils literal notranslate"><span class="pre">IStructure.get_all_neighbors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old"><code class="docutils literal notranslate"><span class="pre">IStructure.get_all_neighbors_old()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py"><code class="docutils literal notranslate"><span class="pre">IStructure.get_all_neighbors_py()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_distance"><code class="docutils literal notranslate"><span class="pre">IStructure.get_distance()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes"><code class="docutils literal notranslate"><span class="pre">IStructure.get_miller_index_from_site_indexes()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_neighbor_list"><code class="docutils literal notranslate"><span class="pre">IStructure.get_neighbor_list()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_neighbors"><code class="docutils literal notranslate"><span class="pre">IStructure.get_neighbors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell"><code class="docutils literal notranslate"><span class="pre">IStructure.get_neighbors_in_shell()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_neighbors_old"><code class="docutils literal notranslate"><span class="pre">IStructure.get_neighbors_old()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_orderings"><code class="docutils literal notranslate"><span class="pre">IStructure.get_orderings()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_primitive_structure"><code class="docutils literal notranslate"><span class="pre">IStructure.get_primitive_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_reduced_structure"><code class="docutils literal notranslate"><span class="pre">IStructure.get_reduced_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere"><code class="docutils literal notranslate"><span class="pre">IStructure.get_sites_in_sphere()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_sorted_structure"><code class="docutils literal notranslate"><span class="pre">IStructure.get_sorted_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_space_group_info"><code class="docutils literal notranslate"><span class="pre">IStructure.get_space_group_info()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list"><code class="docutils literal notranslate"><span class="pre">IStructure.get_symmetric_neighbor_list()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.get_symmetry_dataset"><code class="docutils literal notranslate"><span class="pre">IStructure.get_symmetry_dataset()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.interpolate"><code class="docutils literal notranslate"><span class="pre">IStructure.interpolate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.is_3d_periodic"><code class="docutils literal notranslate"><span class="pre">IStructure.is_3d_periodic</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.lattice"><code class="docutils literal notranslate"><span class="pre">IStructure.lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.matches"><code class="docutils literal notranslate"><span class="pre">IStructure.matches()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.pbc"><code class="docutils literal notranslate"><span class="pre">IStructure.pbc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.properties"><code class="docutils literal notranslate"><span class="pre">IStructure.properties</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.to"><code class="docutils literal notranslate"><span class="pre">IStructure.to()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.to_cell"><code class="docutils literal notranslate"><span class="pre">IStructure.to_cell()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.to_conventional"><code class="docutils literal notranslate"><span class="pre">IStructure.to_conventional()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.to_primitive"><code class="docutils literal notranslate"><span class="pre">IStructure.to_primitive()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.unset_charge"><code class="docutils literal notranslate"><span class="pre">IStructure.unset_charge()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.volume"><code class="docutils literal notranslate"><span class="pre">IStructure.volume</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule"><code class="docutils literal notranslate"><span class="pre">Molecule</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.append"><code class="docutils literal notranslate"><span class="pre">Molecule.append()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.apply_operation"><code class="docutils literal notranslate"><span class="pre">Molecule.apply_operation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.calculate"><code class="docutils literal notranslate"><span class="pre">Molecule.calculate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.insert"><code class="docutils literal notranslate"><span class="pre">Molecule.insert()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.perturb"><code class="docutils literal notranslate"><span class="pre">Molecule.perturb()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.relax"><code class="docutils literal notranslate"><span class="pre">Molecule.relax()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.remove_sites"><code class="docutils literal notranslate"><span class="pre">Molecule.remove_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.remove_species"><code class="docutils literal notranslate"><span class="pre">Molecule.remove_species()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.rotate_sites"><code class="docutils literal notranslate"><span class="pre">Molecule.rotate_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.set_charge_and_spin"><code class="docutils literal notranslate"><span class="pre">Molecule.set_charge_and_spin()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.substitute"><code class="docutils literal notranslate"><span class="pre">Molecule.substitute()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Molecule.translate_sites"><code class="docutils literal notranslate"><span class="pre">Molecule.translate_sites()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.structure.Neighbor"><code class="docutils literal notranslate"><span class="pre">Neighbor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.structure.Neighbor.as_dict"><code class="docutils literal notranslate"><span class="pre">Neighbor.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Neighbor.from_dict"><code class="docutils literal notranslate"><span class="pre">Neighbor.from_dict()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor"><code class="docutils literal notranslate"><span class="pre">PeriodicNeighbor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor.as_dict"><code class="docutils literal notranslate"><span class="pre">PeriodicNeighbor.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor.coords"><code class="docutils literal notranslate"><span class="pre">PeriodicNeighbor.coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor.from_dict"><code class="docutils literal notranslate"><span class="pre">PeriodicNeighbor.from_dict()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection"><code class="docutils literal notranslate"><span class="pre">SiteCollection</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.DISTANCE_TOLERANCE"><code class="docutils literal notranslate"><span class="pre">SiteCollection.DISTANCE_TOLERANCE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element"><code class="docutils literal notranslate"><span class="pre">SiteCollection.add_oxidation_state_by_element()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess"><code class="docutils literal notranslate"><span class="pre">SiteCollection.add_oxidation_state_by_guess()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site"><code class="docutils literal notranslate"><span class="pre">SiteCollection.add_oxidation_state_by_site()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.add_site_property"><code class="docutils literal notranslate"><span class="pre">SiteCollection.add_site_property()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.add_spin_by_element"><code class="docutils literal notranslate"><span class="pre">SiteCollection.add_spin_by_element()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.add_spin_by_site"><code class="docutils literal notranslate"><span class="pre">SiteCollection.add_spin_by_site()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.alphabetical_formula"><code class="docutils literal notranslate"><span class="pre">SiteCollection.alphabetical_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.atomic_numbers"><code class="docutils literal notranslate"><span class="pre">SiteCollection.atomic_numbers</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.cart_coords"><code class="docutils literal notranslate"><span class="pre">SiteCollection.cart_coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.charge"><code class="docutils literal notranslate"><span class="pre">SiteCollection.charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.chemical_system"><code class="docutils literal notranslate"><span class="pre">SiteCollection.chemical_system</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.chemical_system_set"><code class="docutils literal notranslate"><span class="pre">SiteCollection.chemical_system_set</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.composition"><code class="docutils literal notranslate"><span class="pre">SiteCollection.composition</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.copy"><code class="docutils literal notranslate"><span class="pre">SiteCollection.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.distance_matrix"><code class="docutils literal notranslate"><span class="pre">SiteCollection.distance_matrix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.elements"><code class="docutils literal notranslate"><span class="pre">SiteCollection.elements</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.extract_cluster"><code class="docutils literal notranslate"><span class="pre">SiteCollection.extract_cluster()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.formula"><code class="docutils literal notranslate"><span class="pre">SiteCollection.formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms"><code class="docutils literal notranslate"><span class="pre">SiteCollection.from_ase_atoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.from_file"><code class="docutils literal notranslate"><span class="pre">SiteCollection.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.from_str"><code class="docutils literal notranslate"><span class="pre">SiteCollection.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.get_angle"><code class="docutils literal notranslate"><span class="pre">SiteCollection.get_angle()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.get_dihedral"><code class="docutils literal notranslate"><span class="pre">SiteCollection.get_dihedral()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.get_distance"><code class="docutils literal notranslate"><span class="pre">SiteCollection.get_distance()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.group_by_types"><code class="docutils literal notranslate"><span class="pre">SiteCollection.group_by_types()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.indices_from_symbol"><code class="docutils literal notranslate"><span class="pre">SiteCollection.indices_from_symbol()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.is_ordered"><code class="docutils literal notranslate"><span class="pre">SiteCollection.is_ordered</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.is_valid"><code class="docutils literal notranslate"><span class="pre">SiteCollection.is_valid()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.labels"><code class="docutils literal notranslate"><span class="pre">SiteCollection.labels</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.n_elems"><code class="docutils literal notranslate"><span class="pre">SiteCollection.n_elems</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.ntypesp"><code class="docutils literal notranslate"><span class="pre">SiteCollection.ntypesp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.num_sites"><code class="docutils literal notranslate"><span class="pre">SiteCollection.num_sites</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.reduced_formula"><code class="docutils literal notranslate"><span class="pre">SiteCollection.reduced_formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.relabel_sites"><code class="docutils literal notranslate"><span class="pre">SiteCollection.relabel_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.remove_oxidation_states"><code class="docutils literal notranslate"><span class="pre">SiteCollection.remove_oxidation_states()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.remove_site_property"><code class="docutils literal notranslate"><span class="pre">SiteCollection.remove_site_property()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.remove_spin"><code class="docutils literal notranslate"><span class="pre">SiteCollection.remove_spin()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.replace_species"><code class="docutils literal notranslate"><span class="pre">SiteCollection.replace_species()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.site_properties"><code class="docutils literal notranslate"><span class="pre">SiteCollection.site_properties</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.sites"><code class="docutils literal notranslate"><span class="pre">SiteCollection.sites</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.species"><code class="docutils literal notranslate"><span class="pre">SiteCollection.species</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.species_and_occu"><code class="docutils literal notranslate"><span class="pre">SiteCollection.species_and_occu</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.symbol_set"><code class="docutils literal notranslate"><span class="pre">SiteCollection.symbol_set</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.to"><code class="docutils literal notranslate"><span class="pre">SiteCollection.to()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms"><code class="docutils literal notranslate"><span class="pre">SiteCollection.to_ase_atoms()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.to_file"><code class="docutils literal notranslate"><span class="pre">SiteCollection.to_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.types_of_specie"><code class="docutils literal notranslate"><span class="pre">SiteCollection.types_of_specie</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.SiteCollection.types_of_species"><code class="docutils literal notranslate"><span class="pre">SiteCollection.types_of_species</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure"><code class="docutils literal notranslate"><span class="pre">Structure</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.append"><code class="docutils literal notranslate"><span class="pre">Structure.append()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.apply_operation"><code class="docutils literal notranslate"><span class="pre">Structure.apply_operation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.apply_strain"><code class="docutils literal notranslate"><span class="pre">Structure.apply_strain()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.calculate"><code class="docutils literal notranslate"><span class="pre">Structure.calculate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.from_prototype"><code class="docutils literal notranslate"><span class="pre">Structure.from_prototype()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.insert"><code class="docutils literal notranslate"><span class="pre">Structure.insert()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.lattice"><code class="docutils literal notranslate"><span class="pre">Structure.lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.make_supercell"><code class="docutils literal notranslate"><span class="pre">Structure.make_supercell()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.merge_sites"><code class="docutils literal notranslate"><span class="pre">Structure.merge_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.perturb"><code class="docutils literal notranslate"><span class="pre">Structure.perturb()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.relax"><code class="docutils literal notranslate"><span class="pre">Structure.relax()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.remove_sites"><code class="docutils literal notranslate"><span class="pre">Structure.remove_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.remove_species"><code class="docutils literal notranslate"><span class="pre">Structure.remove_species()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.replace"><code class="docutils literal notranslate"><span class="pre">Structure.replace()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.rotate_sites"><code class="docutils literal notranslate"><span class="pre">Structure.rotate_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.scale_lattice"><code class="docutils literal notranslate"><span class="pre">Structure.scale_lattice()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.set_charge"><code class="docutils literal notranslate"><span class="pre">Structure.set_charge()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.sort"><code class="docutils literal notranslate"><span class="pre">Structure.sort()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.substitute"><code class="docutils literal notranslate"><span class="pre">Structure.substitute()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.structure.Structure.translate_sites"><code class="docutils literal notranslate"><span class="pre">Structure.translate_sites()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.structure.StructureError"><code class="docutils literal notranslate"><span class="pre">StructureError</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.surface">pymatgen.core.surface module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.surface.ReconstructionGenerator"><code class="docutils literal notranslate"><span class="pre">ReconstructionGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.surface.ReconstructionGenerator.slabgen_params"><code class="docutils literal notranslate"><span class="pre">ReconstructionGenerator.slabgen_params</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.ReconstructionGenerator.trans_matrix"><code class="docutils literal notranslate"><span class="pre">ReconstructionGenerator.trans_matrix</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.ReconstructionGenerator.reconstruction_json"><code class="docutils literal notranslate"><span class="pre">ReconstructionGenerator.reconstruction_json</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.ReconstructionGenerator.build_slabs"><code class="docutils literal notranslate"><span class="pre">ReconstructionGenerator.build_slabs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs"><code class="docutils literal notranslate"><span class="pre">ReconstructionGenerator.get_unreconstructed_slabs()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab"><code class="docutils literal notranslate"><span class="pre">Slab</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.add_adsorbate_atom"><code class="docutils literal notranslate"><span class="pre">Slab.add_adsorbate_atom()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.as_dict"><code class="docutils literal notranslate"><span class="pre">Slab.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.center_of_mass"><code class="docutils literal notranslate"><span class="pre">Slab.center_of_mass</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.copy"><code class="docutils literal notranslate"><span class="pre">Slab.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.dipole"><code class="docutils literal notranslate"><span class="pre">Slab.dipole</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.from_dict"><code class="docutils literal notranslate"><span class="pre">Slab.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.get_orthogonal_c_slab"><code class="docutils literal notranslate"><span class="pre">Slab.get_orthogonal_c_slab()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.get_sorted_structure"><code class="docutils literal notranslate"><span class="pre">Slab.get_sorted_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.get_surface_sites"><code class="docutils literal notranslate"><span class="pre">Slab.get_surface_sites()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.get_symmetric_site"><code class="docutils literal notranslate"><span class="pre">Slab.get_symmetric_site()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.get_tasker2_slabs"><code class="docutils literal notranslate"><span class="pre">Slab.get_tasker2_slabs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.is_polar"><code class="docutils literal notranslate"><span class="pre">Slab.is_polar()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.is_symmetric"><code class="docutils literal notranslate"><span class="pre">Slab.is_symmetric()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.normal"><code class="docutils literal notranslate"><span class="pre">Slab.normal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.surface_area"><code class="docutils literal notranslate"><span class="pre">Slab.surface_area</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.symmetrically_add_atom"><code class="docutils literal notranslate"><span class="pre">Slab.symmetrically_add_atom()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.Slab.symmetrically_remove_atoms"><code class="docutils literal notranslate"><span class="pre">Slab.symmetrically_remove_atoms()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator"><code class="docutils literal notranslate"><span class="pre">SlabGenerator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.oriented_unit_cell"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.oriented_unit_cell</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.parent"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.parent</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.lll_reduce"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.lll_reduce</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.center_slab"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.center_slab</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.slab_scale_factor"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.slab_scale_factor</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.miller_index"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.miller_index</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.min_slab_size"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.min_slab_size</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.min_vac_size"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.min_vac_size</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.get_slab"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.get_slab()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.get_slabs"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.get_slabs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.move_to_other_side"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.move_to_other_side()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.nonstoichiometric_symmetrized_slab()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.SlabGenerator.repair_broken_bonds"><code class="docutils literal notranslate"><span class="pre">SlabGenerator.repair_broken_bonds()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.surface.center_slab"><code class="docutils literal notranslate"><span class="pre">center_slab()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.generate_all_slabs"><code class="docutils literal notranslate"><span class="pre">generate_all_slabs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.get_d"><code class="docutils literal notranslate"><span class="pre">get_d()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.get_slab_regions"><code class="docutils literal notranslate"><span class="pre">get_slab_regions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.get_symmetrically_distinct_miller_indices"><code class="docutils literal notranslate"><span class="pre">get_symmetrically_distinct_miller_indices()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.get_symmetrically_equivalent_miller_indices"><code class="docutils literal notranslate"><span class="pre">get_symmetrically_equivalent_miller_indices()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.hkl_transformation"><code class="docutils literal notranslate"><span class="pre">hkl_transformation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.surface.miller_index_from_sites"><code class="docutils literal notranslate"><span class="pre">miller_index_from_sites()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.tensors">pymatgen.core.tensors module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor"><code class="docutils literal notranslate"><span class="pre">SquareTensor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor.det"><code class="docutils literal notranslate"><span class="pre">SquareTensor.det</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor.get_scaled"><code class="docutils literal notranslate"><span class="pre">SquareTensor.get_scaled()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor.inv"><code class="docutils literal notranslate"><span class="pre">SquareTensor.inv</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor.is_rotation"><code class="docutils literal notranslate"><span class="pre">SquareTensor.is_rotation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor.polar_decomposition"><code class="docutils literal notranslate"><span class="pre">SquareTensor.polar_decomposition()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor.principal_invariants"><code class="docutils literal notranslate"><span class="pre">SquareTensor.principal_invariants</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor.refine_rotation"><code class="docutils literal notranslate"><span class="pre">SquareTensor.refine_rotation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor.trans"><code class="docutils literal notranslate"><span class="pre">SquareTensor.trans</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor"><code class="docutils literal notranslate"><span class="pre">Tensor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.as_dict"><code class="docutils literal notranslate"><span class="pre">Tensor.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.average_over_unit_sphere"><code class="docutils literal notranslate"><span class="pre">Tensor.average_over_unit_sphere()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.convert_to_ieee"><code class="docutils literal notranslate"><span class="pre">Tensor.convert_to_ieee()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.einsum_sequence"><code class="docutils literal notranslate"><span class="pre">Tensor.einsum_sequence()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.fit_to_structure"><code class="docutils literal notranslate"><span class="pre">Tensor.fit_to_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.from_dict"><code class="docutils literal notranslate"><span class="pre">Tensor.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.from_values_indices"><code class="docutils literal notranslate"><span class="pre">Tensor.from_values_indices()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.from_voigt"><code class="docutils literal notranslate"><span class="pre">Tensor.from_voigt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.get_grouped_indices"><code class="docutils literal notranslate"><span class="pre">Tensor.get_grouped_indices()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.get_ieee_rotation"><code class="docutils literal notranslate"><span class="pre">Tensor.get_ieee_rotation()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.get_symbol_dict"><code class="docutils literal notranslate"><span class="pre">Tensor.get_symbol_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.get_voigt_dict"><code class="docutils literal notranslate"><span class="pre">Tensor.get_voigt_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.is_fit_to_structure"><code class="docutils literal notranslate"><span class="pre">Tensor.is_fit_to_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.is_symmetric"><code class="docutils literal notranslate"><span class="pre">Tensor.is_symmetric()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.is_voigt_symmetric"><code class="docutils literal notranslate"><span class="pre">Tensor.is_voigt_symmetric()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.populate"><code class="docutils literal notranslate"><span class="pre">Tensor.populate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.project"><code class="docutils literal notranslate"><span class="pre">Tensor.project()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.rotate"><code class="docutils literal notranslate"><span class="pre">Tensor.rotate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.round"><code class="docutils literal notranslate"><span class="pre">Tensor.round()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.structure_transform"><code class="docutils literal notranslate"><span class="pre">Tensor.structure_transform()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.symbol"><code class="docutils literal notranslate"><span class="pre">Tensor.symbol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.symmetrized"><code class="docutils literal notranslate"><span class="pre">Tensor.symmetrized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.transform"><code class="docutils literal notranslate"><span class="pre">Tensor.transform()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.voigt"><code class="docutils literal notranslate"><span class="pre">Tensor.voigt</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.voigt_symmetrized"><code class="docutils literal notranslate"><span class="pre">Tensor.voigt_symmetrized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.Tensor.zeroed"><code class="docutils literal notranslate"><span class="pre">Tensor.zeroed()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection"><code class="docutils literal notranslate"><span class="pre">TensorCollection</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.as_dict"><code class="docutils literal notranslate"><span class="pre">TensorCollection.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.convert_to_ieee"><code class="docutils literal notranslate"><span class="pre">TensorCollection.convert_to_ieee()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.fit_to_structure"><code class="docutils literal notranslate"><span class="pre">TensorCollection.fit_to_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.from_dict"><code class="docutils literal notranslate"><span class="pre">TensorCollection.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.from_voigt"><code class="docutils literal notranslate"><span class="pre">TensorCollection.from_voigt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.is_fit_to_structure"><code class="docutils literal notranslate"><span class="pre">TensorCollection.is_fit_to_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.is_symmetric"><code class="docutils literal notranslate"><span class="pre">TensorCollection.is_symmetric()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.is_voigt_symmetric"><code class="docutils literal notranslate"><span class="pre">TensorCollection.is_voigt_symmetric()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.ranks"><code class="docutils literal notranslate"><span class="pre">TensorCollection.ranks</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.rotate"><code class="docutils literal notranslate"><span class="pre">TensorCollection.rotate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.round"><code class="docutils literal notranslate"><span class="pre">TensorCollection.round()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.symmetrized"><code class="docutils literal notranslate"><span class="pre">TensorCollection.symmetrized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.transform"><code class="docutils literal notranslate"><span class="pre">TensorCollection.transform()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.voigt"><code class="docutils literal notranslate"><span class="pre">TensorCollection.voigt</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.voigt_symmetrized"><code class="docutils literal notranslate"><span class="pre">TensorCollection.voigt_symmetrized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorCollection.zeroed"><code class="docutils literal notranslate"><span class="pre">TensorCollection.zeroed()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorMapping"><code class="docutils literal notranslate"><span class="pre">TensorMapping</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorMapping.items"><code class="docutils literal notranslate"><span class="pre">TensorMapping.items()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.TensorMapping.values"><code class="docutils literal notranslate"><span class="pre">TensorMapping.values()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.tensors.get_uvec"><code class="docutils literal notranslate"><span class="pre">get_uvec()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.tensors.symmetry_reduce"><code class="docutils literal notranslate"><span class="pre">symmetry_reduce()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.trajectory">pymatgen.core.trajectory module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory"><code class="docutils literal notranslate"><span class="pre">Trajectory</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.as_dict"><code class="docutils literal notranslate"><span class="pre">Trajectory.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.extend"><code class="docutils literal notranslate"><span class="pre">Trajectory.extend()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.from_ase"><code class="docutils literal notranslate"><span class="pre">Trajectory.from_ase()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.from_file"><code class="docutils literal notranslate"><span class="pre">Trajectory.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.from_molecules"><code class="docutils literal notranslate"><span class="pre">Trajectory.from_molecules()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.from_structures"><code class="docutils literal notranslate"><span class="pre">Trajectory.from_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.get_molecule"><code class="docutils literal notranslate"><span class="pre">Trajectory.get_molecule()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.get_structure"><code class="docutils literal notranslate"><span class="pre">Trajectory.get_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.to_ase"><code class="docutils literal notranslate"><span class="pre">Trajectory.to_ase()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.to_displacements"><code class="docutils literal notranslate"><span class="pre">Trajectory.to_displacements()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.to_positions"><code class="docutils literal notranslate"><span class="pre">Trajectory.to_positions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory.write_Xdatcar"><code class="docutils literal notranslate"><span class="pre">Trajectory.write_Xdatcar()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.units">pymatgen.core.units module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit"><code class="docutils literal notranslate"><span class="pre">ArrayWithUnit</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit.as_base_units"><code class="docutils literal notranslate"><span class="pre">ArrayWithUnit.as_base_units</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit.conversions"><code class="docutils literal notranslate"><span class="pre">ArrayWithUnit.conversions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit.supported_units"><code class="docutils literal notranslate"><span class="pre">ArrayWithUnit.supported_units</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit.to"><code class="docutils literal notranslate"><span class="pre">ArrayWithUnit.to()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit.unit"><code class="docutils literal notranslate"><span class="pre">ArrayWithUnit.unit</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit.unit_type"><code class="docutils literal notranslate"><span class="pre">ArrayWithUnit.unit_type</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.units.Charge"><code class="docutils literal notranslate"><span class="pre">Charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.Energy"><code class="docutils literal notranslate"><span class="pre">Energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit"><code class="docutils literal notranslate"><span class="pre">FloatWithUnit</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit.as_base_units"><code class="docutils literal notranslate"><span class="pre">FloatWithUnit.as_base_units</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit.from_str"><code class="docutils literal notranslate"><span class="pre">FloatWithUnit.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit.supported_units"><code class="docutils literal notranslate"><span class="pre">FloatWithUnit.supported_units</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit.to"><code class="docutils literal notranslate"><span class="pre">FloatWithUnit.to()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit.unit"><code class="docutils literal notranslate"><span class="pre">FloatWithUnit.unit</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit.unit_type"><code class="docutils literal notranslate"><span class="pre">FloatWithUnit.unit_type</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.units.Length"><code class="docutils literal notranslate"><span class="pre">Length</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.Mass"><code class="docutils literal notranslate"><span class="pre">Mass</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.Memory"><code class="docutils literal notranslate"><span class="pre">Memory</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.Temp"><code class="docutils literal notranslate"><span class="pre">Temp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.Time"><code class="docutils literal notranslate"><span class="pre">Time</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.Unit"><code class="docutils literal notranslate"><span class="pre">Unit</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.units.Unit.as_base_units"><code class="docutils literal notranslate"><span class="pre">Unit.as_base_units</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.Unit.get_conversion_factor"><code class="docutils literal notranslate"><span class="pre">Unit.get_conversion_factor()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.units.UnitError"><code class="docutils literal notranslate"><span class="pre">UnitError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.obj_with_unit"><code class="docutils literal notranslate"><span class="pre">obj_with_unit()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.units.unitized"><code class="docutils literal notranslate"><span class="pre">unitized()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.core.xcfunc">pymatgen.core.xcfunc module</a><ul>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc"><code class="docutils literal notranslate"><span class="pre">XcFunc</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc"><code class="docutils literal notranslate"><span class="pre">XcFunc.abinitixc_to_libxc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.aliases"><code class="docutils literal notranslate"><span class="pre">XcFunc.aliases()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.as_dict"><code class="docutils literal notranslate"><span class="pre">XcFunc.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.asxc"><code class="docutils literal notranslate"><span class="pre">XcFunc.asxc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.defined_aliases"><code class="docutils literal notranslate"><span class="pre">XcFunc.defined_aliases</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.from_abinit_ixc"><code class="docutils literal notranslate"><span class="pre">XcFunc.from_abinit_ixc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.from_dict"><code class="docutils literal notranslate"><span class="pre">XcFunc.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.from_name"><code class="docutils literal notranslate"><span class="pre">XcFunc.from_name()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.from_type_name"><code class="docutils literal notranslate"><span class="pre">XcFunc.from_type_name()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.name"><code class="docutils literal notranslate"><span class="pre">XcFunc.name()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.type"><code class="docutils literal notranslate"><span class="pre">XcFunc.type()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.type_name"><code class="docutils literal notranslate"><span class="pre">XcFunc.type_name</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.type_name.name"><code class="docutils literal notranslate"><span class="pre">XcFunc.type_name.name</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.type_name.type"><code class="docutils literal notranslate"><span class="pre">XcFunc.type_name.type</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.xcf"><code class="docutils literal notranslate"><span class="pre">XcFunc.xcf</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
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<section id="module-pymatgen.core">
<span id="pymatgen-core-package"></span><h1>pymatgen.core package<a class="headerlink" href="#module-pymatgen.core" title="Link to this heading"></a></h1>
<p>This package contains core modules and classes for representing structures and operations on them.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.core.bonds">
<span id="pymatgen-core-bonds-module"></span><h2>pymatgen.core.bonds module<a class="headerlink" href="#module-pymatgen.core.bonds" title="Link to this heading"></a></h2>
<p>This module implements definitions for various kinds of bonds. Typically used in
Molecule analysis.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/bonds.py#L36-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond" title="Link 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 covalent bond between two sites.</p>
<p>Initialize a covalent bond between two sites.</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>site1</strong> (<a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><em>Site</em></a>) – First site.</p></li>
<li><p><strong>site2</strong> (<a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><em>Site</em></a>) – Second site.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond.get_bond_order">
<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/bonds.py#L57-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.get_bond_order" title="Link to this definition"></a></dt>
<dd><p>The bond order according the distance between the two sites.</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>tol</strong> (<em>float</em>) – Relative tolerance to test.
(1 + tol) * the longest bond distance is considered
to be the threshold length for a bond to exist.
(1 - tol) * the shortest bond distance is considered
to be the shortest possible bond length
Defaults to 0.2.</p></li>
<li><p><strong>default_bl</strong> – If a particular type of bond does not exist,
use this bond length as a default value
(bond order = 1). If None, a ValueError will be thrown.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>value of bond order. E.g. 1.7 for C-C bond in benzene.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond.is_bonded">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_bonded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/bonds.py#L83-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.is_bonded" title="Link to this definition"></a></dt>
<dd><p>Check if two sites are bonded, up to a certain limit.</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>site1</strong> (<a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><em>Site</em></a>) – First site</p></li>
<li><p><strong>site2</strong> (<a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><em>Site</em></a>) – Second site</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Relative tolerance to test. Basically, the code
checks if the distance between the sites is less than (1 +
tol) * typical bond distances. Defaults to 0.2, i.e.,
20% longer.</p></li>
<li><p><strong>bond_order</strong> – Bond order to test. If None, the code simply checks
against all possible bond data. Defaults to None.</p></li>
<li><p><strong>default_bl</strong> – If a particular type of bond does not exist, use this
bond length. If None, a ValueError will be thrown.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if two sites are bonded.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond.length">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">length</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/bonds.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.length" title="Link to this definition"></a></dt>
<dd><p>Length of the bond.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.bonds.get_bond_length">
<span class="sig-name descname"><span class="pre">get_bond_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/bonds.py#L200-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_length" title="Link to this definition"></a></dt>
<dd><p>Get the bond length between two species.</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>sp1</strong> (<a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a>) – First specie.</p></li>
<li><p><strong>sp2</strong> (<a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a>) – Second specie.</p></li>
<li><p><strong>bond_order</strong> – For species with different possible bond orders,
this allows one to obtain the bond length for a particular bond
order. For example, to get the C=C bond length instead of the
C-C bond length, this should be set to 2. Defaults to 1.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Bond length in Angstrom. If no data is available,</dt><dd><p>the sum of the atomic radius is used.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.bonds.get_bond_order">
<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/bonds.py#L154-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_order" title="Link to this definition"></a></dt>
<dd><p>Calculate the bond order given the distance of 2 species.</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>sp1</strong> (<a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a>) – First specie.</p></li>
<li><p><strong>sp2</strong> (<a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a>) – Second specie.</p></li>
<li><p><strong>dist</strong> (<em>float</em>) – Distance in angstrom</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Relative tolerance to test. Basically, the code
checks if the distance between the sites is larger than
(1 + tol) * the longest bond distance or smaller than
(1 - tol) * the shortest bond distance to determine if
they are bonded or the distance is too short.
Defaults to 0.2.</p></li>
<li><p><strong>default_bl</strong> – If a particular type of bond does not exist, use this
bond length (bond order = 1). If None, a ValueError will be thrown.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Bond order. For example, 1.7 for C-C bond in benzene.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.bonds.obtain_all_bond_lengths">
<span class="sig-name descname"><span class="pre">obtain_all_bond_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/bonds.py#L122-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.obtain_all_bond_lengths" title="Link to this definition"></a></dt>
<dd><p>Obtain bond lengths for all bond orders from bond length database.</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>sp1</strong> (<a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a>) – First specie.</p></li>
<li><p><strong>sp2</strong> (<a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a>) – Second specie.</p></li>
<li><p><strong>default_bl</strong> – If a particular type of bond does not exist, use this
bond length as a default value (bond order = 1).
If None, a ValueError will be thrown.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>mapping bond order to bond length in Angstrom.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[float, float]</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.composition">
<span id="pymatgen-core-composition-module"></span><h2>pymatgen.core.composition module<a class="headerlink" href="#module-pymatgen.core.composition" title="Link to this heading"></a></h2>
<p>This module implements a Composition class to represent compositions,
and a ChemicalPotential class to represent potentials.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.composition.ChemicalPotential">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L1384-L1442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Represent set of chemical potentials.</p>
<dl class="simple">
<dt>Can be:</dt><dd><ul class="simple">
<li><p>multiplied/divided by a Number</p></li>
<li><p>multiplied by a Composition (returns an energy)</p></li>
<li><p>added/subtracted with other ChemicalPotentials</p></li>
</ul>
</dd>
</dl>
<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>*args</strong> – any valid dict init arguments</p></li>
<li><p><strong>**kwargs</strong> – any valid dict init arguments.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.ChemicalPotential.get_energy">
<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L1433-L1442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential.get_energy" title="Link to this definition"></a></dt>
<dd><p>Calculate the energy of a composition.</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>composition</strong> (<a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – input composition</p></li>
<li><p><strong>strict</strong> (<em>bool</em>) – Whether all potentials must be specified</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L37-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Hashable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
<p>Represents a <cite>Composition</cite>, a mapping of {element/species: amount} with
enhanced functionality tailored for handling chemical compositions. The class
is immutable, hashable, and designed for robust usage in material science
and chemistry computations.</p>
<dl>
<dt>Key Features:</dt><dd><ul class="simple">
<li><p>Supports both <cite>Element</cite> and <cite>Species</cite> as keys, with differentiation</p></li>
</ul>
<p>between oxidation states (e.g., Fe2+ and Fe3+ are distinct keys).
- Behaves like a dictionary but returns 0 for missing keys, making it
similar to a <cite>defaultdict</cite> while remaining immutable.
- Provides numerous utility methods for chemical computations, such as
calculating fractions, weights, and formula representations.</p>
</dd>
<dt>Highlights:</dt><dd><ul class="simple">
<li><p><strong>Input Flexibility</strong>: Accepts formulas as strings, dictionaries, or</p></li>
</ul>
<p>keyword arguments for construction.
- <strong>Convenience Methods</strong>: Includes <cite>get_fraction</cite>, <cite>reduced_formula</cite>,
and weight-related utilities.
- <strong>Enhanced Formula Representation</strong>: Supports reduced, normalized, and
IUPAC-sorted formulas.</p>
</dd>
</dl>
<p class="rubric">Examples</p>
<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">comp</span> <span class="o">=</span> <span class="n">Composition</span><span class="p">(</span><span class="s2">"LiFePO4"</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">comp</span><span class="o">.</span><span class="n">get_atomic_fraction</span><span class="p">(</span><span class="n">Element</span><span class="p">(</span><span class="s2">"Li"</span><span class="p">))</span>
<span class="go">0.14285714285714285</span>
<span class="gp">>>> </span><span class="n">comp</span><span class="o">.</span><span class="n">num_atoms</span>
<span class="go">7.0</span>
<span class="gp">>>> </span><span class="n">comp</span><span class="o">.</span><span class="n">reduced_formula</span>
<span class="go">'LiFePO4'</span>
<span class="gp">>>> </span><span class="n">comp</span><span class="o">.</span><span class="n">formula</span>
<span class="go">'Li1 Fe1 P1 O4'</span>
<span class="gp">>>> </span><span class="n">comp</span><span class="o">.</span><span class="n">get_wt_fraction</span><span class="p">(</span><span class="n">Element</span><span class="p">(</span><span class="s2">"Li"</span><span class="p">))</span>
<span class="go">0.04399794666951898</span>
<span class="gp">>>> </span><span class="n">comp</span><span class="o">.</span><span class="n">num_atoms</span>
<span class="go">7.0</span>
</pre></div>
</div>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">-</span> <span class="pre">`amount_tolerance`</span></span></dt>
<dd><p>Tolerance for distinguishing composition</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">amounts.</span> <span class="pre">Default</span> <span class="pre">is</span> <span class="pre">1e-8</span> <span class="pre">to</span> <span class="pre">minimize</span> <span class="pre">floating-point</span> <span class="pre">errors.</span></span></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">-</span> <span class="pre">`charge_balanced_tolerance`</span></span></dt>
<dd><p>Tolerance for verifying charge balance.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">-</span> <span class="pre">`special_formulas`</span></span></dt>
<dd><p>Custom formula mappings for specific compounds</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">(e.g.,</span> <span class="pre">`"LiO"`</span> <span class="pre">→</span> <span class="pre">`"Li2O2"`).</span></span></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">-</span> <span class="pre">`oxi_prob`</span></span></dt>
<dd><p>Prior probabilities of oxidation states, used</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict or None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">for</span> <span class="pre">oxidation</span> <span class="pre">state</span> <span class="pre">guessing.</span></span></dt>
<dd></dd></dl>
<dl>
<dt>Functionality:</dt><dd><ul class="simple">
<li><p>Arithmetic Operations: Add, subtract, multiply, or divide compositions.</p></li>
</ul>
<dl>
<dt>For example:</dt><dd><div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">comp1</span> <span class="o">=</span> <span class="n">Composition</span><span class="p">(</span><span class="s2">"Fe2O3"</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">comp2</span> <span class="o">=</span> <span class="n">Composition</span><span class="p">(</span><span class="s2">"FeO"</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">result</span> <span class="o">=</span> <span class="n">comp1</span> <span class="o">+</span> <span class="n">comp2</span> <span class="c1"># Produces "Fe3O4"</span>
</pre></div>
</div>
</dd>
</dl>
<ul class="simple">
<li><dl class="simple">
<dt>Representation:</dt><dd><ul>
<li><p><cite>formula</cite>: Full formula string with elements sorted by electronegativity.</p></li>
<li><p><cite>reduced_formula</cite>: Simplified formula with minimal ratios.</p></li>
<li><p><cite>hill_formula</cite>: Hill notation (C and H prioritized, others alphabetically sorted).</p></li>
</ul>
</dd>
</dl>
</li>
<li><dl class="simple">
<dt>Utilities:</dt><dd><ul>
<li><p><cite>get_atomic_fraction</cite>: Returns the atomic fraction of a given element/species.</p></li>
<li><p><cite>get_wt_fraction</cite>: Returns the weight fraction of a given element/species.</p></li>
<li><p><cite>is_element</cite>: Checks if the composition is a pure element.</p></li>
<li><p><cite>reduced_composition</cite>: Normalizes the composition by the greatest common denominator.</p></li>
<li><p><cite>fractional_composition</cite>: Returns the normalized composition where sums equal 1.</p></li>
</ul>
</dd>
</dl>
</li>
<li><dl class="simple">
<dt>Oxidation State Handling:</dt><dd><ul>
<li><p><cite>oxi_state_guesses</cite>: Suggests charge-balanced oxidation states.</p></li>
<li><p><cite>charge_balanced</cite>: Checks if the composition is charge balanced.</p></li>
<li><p><cite>add_charges_from_oxi_state_guesses</cite>: Assigns oxidation states based on guesses.</p></li>
</ul>
</dd>
</dl>
</li>
<li><dl class="simple">
<dt>Validation:</dt><dd><ul>
<li><p><cite>valid</cite>: Ensures all elements/species are valid.</p></li>
</ul>
</dd>
</dl>
</li>
</ul>
</dd>
</dl>
<p class="rubric">Notes</p>
<ul class="simple">
<li><p>When constructing from strings, both <cite>Element</cite> and <cite>Species</cite> types are</p></li>
</ul>
<dl class="simple">
<dt>handled. For example:</dt><dd><ul class="simple">
<li><p><cite>Composition(“Fe2+”)</cite> differentiates Fe2+ from Fe3+.</p></li>
<li><p><cite>Composition(“Fe2O3”)</cite> auto-parses standard formulas.</p></li>
</ul>
</dd>
</dl>
<p>Very flexible Composition construction, similar to the built-in Python
dict(). Also extended to allow simple string init.</p>
<p>Takes any inputs supported by the Python built-in dict function.</p>
<ol class="arabic">
<li><p>A dict of either {Element/Species: amount},</p>
<blockquote>
<div><p>{string symbol:amount}, or {atomic number:amount} or any mixture
of these. e.g. {Element(“Li”): 2, Element(“O”): 1},
{“Li”:2, “O”:1}, {3: 2, 8: 1} all result in a Li2O composition.</p>
</div></blockquote>
</li>
<li><p>Keyword arg initialization, similar to a dict, e.g.</p>
<blockquote>
<div><p>Composition(Li = 2, O = 1)</p>
</div></blockquote>
</li>
</ol>
<p>In addition, the Composition constructor also allows a single
string as an input formula. e.g. Composition(“Li2O”).</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>*args</strong> – Any number of 2-tuples as key-value pairs.</p></li>
<li><p><strong>strict</strong> (<em>bool</em>) – Only allow valid Elements and Species in the Composition. Defaults to False.</p></li>
<li><p><strong>allow_negative</strong> (<em>bool</em>) – Whether to allow negative compositions. Defaults to False.</p></li>
<li><p><strong>**kwargs</strong> – Additional kwargs supported by the dict() constructor.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses">
<span class="sig-name descname"><span class="pre">add_charges_from_oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L949-L999"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses" title="Link to this definition"></a></dt>
<dd><p>Assign oxidation states based on guessed oxidation states.</p>
<p>See <cite>oxi_state_guesses</cite> for an explanation of how oxidation states are
guessed. This operation uses the set of oxidation states for each site
that were determined to be most likely from the oxidation state guessing
routine.</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>oxi_states_override</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>list</em><em>[</em><em>float</em><em>]</em><em>]</em>) – Override an
element’s common oxidation states, e.g. {“V”: [2, 3, 4, 5]}</p></li>
<li><p><strong>target_charge</strong> (<em>float</em>) – the desired total charge on the structure.
Default is 0 signifying charge balance.</p></li>
<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – if True, all oxidation states of an element, even rare ones, are used in the search
for guesses. However, the full oxidation state list is <em>very</em> inclusive and can produce nonsensical
results. If False, the icsd_oxidation_states list is used when present, or the common_oxidation_states
is used when icsd_oxidation_states is not present. These oxidation states lists comprise more
commonly occurring oxidation states and results in more reliable guesses, albeit at the cost of
missing some uncommon situations. The default is False.</p></li>
<li><p><strong>max_sites</strong> (<em>int</em>) – If possible, will reduce Compositions to at most
this many sites to speed up oxidation state guesses. If the
composition cannot be reduced to this many sites a ValueError
will be raised. Set to -1 to just reduce fully. If set to a
number less than -1, the formula will be fully reduced but a
ValueError will be thrown if the number of atoms in the reduced
formula is greater than abs(max_sites).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Composition, where the elements are assigned oxidation states based
on the results form guessing oxidation states. If no oxidation state
is possible, returns a Composition where all oxidation states are 0.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.almost_equals">
<span class="sig-name descname"><span class="pre">almost_equals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L334-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.almost_equals" title="Link to this definition"></a></dt>
<dd><p>Get true if compositions are equal within a tolerance.</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>other</strong> (<a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Other composition to check</p></li>
<li><p><strong>rtol</strong> (<em>float</em>) – Relative tolerance</p></li>
<li><p><strong>atol</strong> (<em>float</em>) – Absolute tolerance</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.alphabetical_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.alphabetical_formula" title="Link to this definition"></a></dt>
<dd><p>A formula string, with elements sorted by alphabetically
e.g. Fe4 Li4 O16 P4.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.amount_tolerance">
<span class="sig-name descname"><span class="pre">amount_tolerance</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.amount_tolerance" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.anonymized_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.anonymized_formula" title="Link to this definition"></a></dt>
<dd><p>An anonymized formula. Unique species are arranged in ordering of
increasing amounts and assigned ascending alphabets. Useful for
prototyping formulas. For example, all stoichiometric perovskites have
anonymized_formula ABC3.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L764-L775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.as_dict" title="Link to this definition"></a></dt>
<dd><p>Subtly different from get_el_amt_dict in that they keys here are str(Element)
instead of Element.symbol.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>element symbol and (unreduced) amount. E.g.</dt><dd><p>{“Fe”: 4.0, “O”: 6.0} or {“Fe3+”: 4.0, “O2-”: 6.0}</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[str, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.average_electroneg">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_electroneg</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.average_electroneg" title="Link to this definition"></a></dt>
<dd><p>Average electronegativity of the composition.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.charge">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge" title="Link to this definition"></a></dt>
<dd><p>Total charge based on oxidation states. If any oxidation states
are None or they’re all 0, returns None. Use add_charges_from_oxi_state_guesses to
assign oxidation states to elements based on charge balancing.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.charge_balanced">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_balanced</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced" title="Link to this definition"></a></dt>
<dd><p>True if composition is charge balanced, False otherwise. If any oxidation states
are None, returns None. Use add_charges_from_oxi_state_guesses to assign oxidation
states to elements.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.charge_balanced_tolerance">
<span class="sig-name descname"><span class="pre">charge_balanced_tolerance</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced_tolerance" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.chemical_system">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system" title="Link to this definition"></a></dt>
<dd><p>The chemical system of a Composition, for example “O-Si” for
SiO2. Chemical system is a string of a list of elements
sorted alphabetically and joined by dashes, by convention for use
in database keys.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.chemical_system_set">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system_set" title="Link to this definition"></a></dt>
<dd><p>The set of elements in the Composition. E.g. {“O”, “Si”} for SiO2.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.contains_element_type">
<span class="sig-name descname"><span class="pre">contains_element_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">category</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L576-L596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.contains_element_type" title="Link to this definition"></a></dt>
<dd><p>Check if Composition contains any elements matching a given category.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>category</strong> (<em>str</em>) – one of “noble_gas”, “transition_metal”,
“post_transition_metal”, “rare_earth_metal”, “metal”, “metalloid”,
“alkali”, “alkaline”, “halogen”, “chalcogen”, “lanthanoid”,
“actinoid”, “radioactive”, “quadrupolar”, “s-block”, “p-block”, “d-block”, “f-block”.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if any elements in Composition match category.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L361-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.copy" title="Link to this definition"></a></dt>
<dd><p>A copy of the composition.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.element_composition">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.element_composition" title="Link to this definition"></a></dt>
<dd><p>The composition replacing any species by the corresponding element.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.elements">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.elements" title="Link to this definition"></a></dt>
<dd><p>List of elements in Composition.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.formula" title="Link to this definition"></a></dt>
<dd><p>A formula string, with elements sorted by electronegativity,
e.g. Li4 Fe4 P4 O16.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.fractional_composition">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fractional_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.fractional_composition" title="Link to this definition"></a></dt>
<dd><p>The normalized composition in which the amounts of each species sum to
1.
E.g. “Fe2 O3”.fractional_composition = “Fe0.4 O0.6”.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L680-L691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_dict" title="Link to this definition"></a></dt>
<dd><p>Create a composition from a dict generated by as_dict(). Strictly not
necessary given that the standard constructor already takes in such an
input, but this method preserves the standard pymatgen API of having
from_dict methods to reconstitute objects generated by as_dict(). Allows
for easier introspection.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – {symbol: amount} dict.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.from_weight_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_weight_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L693-L717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_weight_dict" title="Link to this definition"></a></dt>
<dd><p>Create a Composition based on a dict of atomic fractions calculated
from a dict of weight fractions. Allows for quick creation of the class
from weight-based notations commonly used in the industry, such as
Ti6V4Al and Ni60Ti40.</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>weight_dict</strong> (<em>dict</em>) – {symbol: weight_fraction} dict.</p></li>
<li><p><strong>strict</strong> (<em>bool</em>) – Only allow valid Elements and Species in the Composition. Defaults to True.</p></li>
<li><p><strong>**kwargs</strong> – Additional kwargs supported by the dict() constructor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Composition in molar fractions.</p>
</dd>
</dl>
<p class="rubric">Examples</p>
<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">Composition</span><span class="o">.</span><span class="n">from_weights</span><span class="p">({</span><span class="s2">"Fe"</span><span class="p">:</span> <span class="mf">0.5</span><span class="p">,</span> <span class="s2">"Ni"</span><span class="p">:</span> <span class="mf">0.5</span><span class="p">})</span>
<span class="go">Composition('Fe0.512434 Ni0.487566')</span>
<span class="gp">>>> </span><span class="n">Composition</span><span class="o">.</span><span class="n">from_weights</span><span class="p">({</span><span class="s2">"Ti"</span><span class="p">:</span> <span class="mi">60</span><span class="p">,</span> <span class="s2">"Ni"</span><span class="p">:</span> <span class="mi">40</span><span class="p">})</span>
<span class="go">Composition('Ti0.647796 Ni0.352204')</span>
</pre></div>
</div>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.from_weights">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_weights</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L719-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_weights" title="Link to this definition"></a></dt>
<dd><p>Create a Composition from a weight-based formula.</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>*args</strong> – Any number of 2-tuples as key-value pairs.</p></li>
<li><p><strong>strict</strong> (<em>bool</em>) – Only allow valid Elements and Species in the Composition. Defaults to False.</p></li>
<li><p><strong>allow_negative</strong> (<em>bool</em>) – Whether to allow negative compositions. Defaults to False.</p></li>
<li><p><strong>**kwargs</strong> – Additional kwargs supported by the dict() constructor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Composition in molar fractions.</p>
</dd>
</dl>
<p class="rubric">Examples</p>
<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">Composition</span><span class="o">.</span><span class="n">from_weights</span><span class="p">(</span><span class="s2">"Fe50Ti50"</span><span class="p">)</span>
<span class="go">Composition('Fe0.461538 Ti0.538462')</span>
<span class="gp">>>> </span><span class="n">Composition</span><span class="o">.</span><span class="n">from_weights</span><span class="p">({</span><span class="s2">"Fe"</span><span class="p">:</span> <span class="mf">0.5</span><span class="p">,</span> <span class="s2">"Ni"</span><span class="p">:</span> <span class="mf">0.5</span><span class="p">})</span>
<span class="go">Composition('Fe0.512434 Ni0.487566')</span>
</pre></div>
</div>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_atomic_fraction">
<span class="sig-name descname"><span class="pre">get_atomic_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L553-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_atomic_fraction" title="Link to this definition"></a></dt>
<dd><p>Calculate atomic fraction of an Element or Species.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>el</strong> (<em>SpeciesLike</em>) – Element or Species to get fraction for.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Atomic fraction for element el in Composition</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_el_amt_dict">
<span class="sig-name descname"><span class="pre">get_el_amt_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L753-L762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_el_amt_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>element symbol and (unreduced) amount. E.g.</dt><dd><p>{“Fe”: 4.0, “O”: 6.0}.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[str, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_integer_formula_and_factor">
<span class="sig-name descname"><span class="pre">get_integer_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L459-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_integer_formula_and_factor" title="Link to this definition"></a></dt>
<dd><p>Calculate an integer formula and factor.</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>max_denominator</strong> (<em>int</em>) – all amounts in the el_amt dict are
first converted to a Fraction with this maximum denominator.</p></li>
<li><p><strong>iupac_ordering</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to order the
formula by the IUPAC “electronegativity” series, defined in
Table VI of “Nomenclature of Inorganic Chemistry (IUPAC
Recommendations 2005)”. This ordering effectively follows
the groups and rows of the periodic table, except the
Lanthanides, Actinides and hydrogen. Note that polyanions
will still be determined based on the true electronegativity of
the elements.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A normalized formula and a multiplicative factor, i.e.,
“Li0.5O0.25” returns (Li2O, 0.25). “O0.25” returns (O2, 0.125)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_reduced_composition_and_factor">
<span class="sig-name descname"><span class="pre">get_reduced_composition_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L417-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_composition_and_factor" title="Link to this definition"></a></dt>
<dd><p>Calculate a reduced composition and factor.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Normalized Composition and multiplicative factor,
i.e. “Li4Fe4P4O16” returns (Composition(“LiFePO4”), 4).</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple[<a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition">Composition</a>, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_reduced_formula_and_factor">
<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L427-L457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
<dd><p>Calculate a reduced formula and factor.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>iupac_ordering</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to order the
formula by the IUPAC “electronegativity” series, defined in
Table VI of “Nomenclature of Inorganic Chemistry (IUPAC
Recommendations 2005)”. This ordering effectively follows
the groups and rows of the periodic table, except for
Lanthanides, Actinides and hydrogen. Note that polyanions
will still be determined based on the true electronegativity of
the elements.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Normalized formula and multiplicative factor,</dt><dd><p>i.e., “Li4Fe4P4O16” returns (LiFePO4, 4).</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_wt_fraction">
<span class="sig-name descname"><span class="pre">get_wt_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L564-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_wt_fraction" title="Link to this definition"></a></dt>
<dd><p>Calculate weight fraction of an Element or Species.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>el</strong> (<a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><em>Element</em></a><em> | </em><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a>) – Element or Species to get fraction for.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Weight fraction for element el in Composition.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.hill_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hill_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.hill_formula" title="Link to this definition"></a></dt>
<dd><p>The Hill system (or Hill notation) is a system of writing empirical chemical
formulas, molecular chemical formulas and components of a condensed formula such
that the number of carbon atoms in a molecule is indicated first, the number of
hydrogen atoms next, and then the number of all other chemical elements
subsequently, in alphabetical order of the chemical symbols. When the formula
contains no carbon, all the elements, including hydrogen, are listed
alphabetically.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.is_element">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.is_element" title="Link to this definition"></a></dt>
<dd><p>True if composition is an element.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.items">
<span class="sig-name descname"><span class="pre">items</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ItemsView</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L206-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.items" title="Link to this definition"></a></dt>
<dd><p>Returns Dict.items() for the Composition dict.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.iupac_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.iupac_formula" title="Link to this definition"></a></dt>
<dd><p>A formula string, with elements sorted by the IUPAC
electronegativity ordering defined in Table VI of “Nomenclature of
Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering
effectively follows the groups and rows of the periodic table, except
the Lanthanides, Actinides and hydrogen. Polyanions are still determined
based on the true electronegativity of the elements.
e.g. CH2(SO4)2.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.num_atoms">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.num_atoms" title="Link to this definition"></a></dt>
<dd><p>Total number of atoms in Composition. For negative amounts, sum
of absolute values.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.oxi_prob">
<span class="sig-name descname"><span class="pre">oxi_prob</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_prob" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.oxi_state_guesses">
<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L853-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_state_guesses" title="Link to this definition"></a></dt>
<dd><p>Check if the composition is charge-balanced and returns back all
charge-balanced oxidation state combinations. Composition must have
integer values. Note that more num_atoms in the composition gives
more degrees of freedom. e.g. if possible oxidation states of
element X are [2,4] and Y are [-3], then XY is not charge balanced
but X2Y2 is. Results are returned from most to least probable based
on ICSD statistics. Use max_sites to improve performance if needed.</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>oxi_states_override</strong> (<em>dict</em>) – dict of str->list to override an
element’s common oxidation states, e.g. {“V”: [2,3,4,5]}</p></li>
<li><p><strong>target_charge</strong> (<em>int</em>) – the desired total charge on the structure.
Default is 0 signifying charge balance.</p></li>
<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – if True, all oxidation states of an element, even rare ones, are used in the search
for guesses. However, the full oxidation state list is <em>very</em> inclusive and can produce nonsensical
results. If False, the icsd_oxidation_states list is used when present, or the common_oxidation_states
is used when icsd_oxidation_states is not present. These oxidation states lists comprise more
commonly occurring oxidation states and results in more reliable guesses, albeit at the cost of
missing some uncommon situations. The default is False.</p></li>
<li><p><strong>max_sites</strong> (<em>int</em>) – if possible, will reduce Compositions to at most
this many sites to speed up oxidation state guesses. If the
composition cannot be reduced to this many sites a ValueError
will be raised. Set to -1 to just reduce fully. If set to a
number less than -1, the formula will be fully reduced but a
ValueError will be thrown if the number of atoms in the reduced
formula is greater than abs(max_sites).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>each dict reports an element symbol and average</dt><dd><p>oxidation state across all sites in that composition. If the
composition is not charge balanced, an empty list is returned.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[dict]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranked_compositions_from_indeterminate_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fuzzy_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lock_if_strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L1149-L1185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula" title="Link to this definition"></a></dt>
<dd><p>Takes in a formula where capitalization might not be correctly entered,
and suggests a ranked list of potential Composition matches.
Author: Anubhav Jain.</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>fuzzy_formula</strong> (<em>str</em>) – A formula string, such as “co2o3” or “MN”,
that may or may not have multiple interpretations</p></li>
<li><p><strong>lock_if_strict</strong> (<em>bool</em>) – If true, a properly entered formula will
only return the one correct interpretation. For example,
“Co1” will only return “Co1” if true, but will return both
“Co1” and “C1 O1” if false.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A ranked list of potential Composition matches</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.reduced_composition">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_composition" title="Link to this definition"></a></dt>
<dd><p>The reduced composition, i.e. amounts normalized by greatest common denominator.
E.g. “Fe4 P4 O16”.reduced_composition = “Fe P O4”.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.reduced_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_formula" title="Link to this definition"></a></dt>
<dd><p>A normalized formula, i.e., “LiFePO4” instead of
“Li4Fe4P4O16”.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.remove_charges">
<span class="sig-name descname"><span class="pre">remove_charges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L1001-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.remove_charges" title="Link to this definition"></a></dt>
<dd><p>Get a new Composition with charges from each Species removed.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Composition object without charge decoration, for example
{“Fe3+”: 2.0, “O2-“:3.0} becomes {“Fe”: 2.0, “O”:3.0}</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.replace">
<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elem_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L896-L947"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.replace" title="Link to this definition"></a></dt>
<dd><p>Replace elements in a composition. Returns a new Composition, leaving the old one unchanged.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>elem_map</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em> | </em><em>dict</em><em>[</em><em>str</em><em>, </em><em>float</em><em>]</em><em>]</em>) – dict of elements or species to swap. E.g.
{“Li”: “Na”} performs a Li for Na substitution. The target can be a {species: factor} dict. For
example, in Fe2O3 you could map {“Fe”: {“Mg”: 0.5, “Cu”:0.5}} to obtain MgCuO3.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>New object with elements remapped according to elem_map.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition">Composition</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.special_formulas">
<span class="sig-name descname"><span class="pre">special_formulas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Cl':</span> <span class="pre">'Cl2',</span> <span class="pre">'CsO':</span> <span class="pre">'Cs2O2',</span> <span class="pre">'F':</span> <span class="pre">'F2',</span> <span class="pre">'H':</span> <span class="pre">'H2',</span> <span class="pre">'HO':</span> <span class="pre">'H2O2',</span> <span class="pre">'KO':</span> <span class="pre">'K2O2',</span> <span class="pre">'LiO':</span> <span class="pre">'Li2O2',</span> <span class="pre">'N':</span> <span class="pre">'N2',</span> <span class="pre">'NaO':</span> <span class="pre">'Na2O2',</span> <span class="pre">'O':</span> <span class="pre">'O2',</span> <span class="pre">'RbO':</span> <span class="pre">'Rb2O2'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.special_formulas" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_data_dict">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_data_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'reduced_cell_composition'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'unit_cell_composition'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'reduced_cell_formula'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'elements'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'nelements'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_data_dict" title="Link to this definition"></a></dt>
<dd><p>Returns:
dict with the following keys:</p>
<blockquote>
<div><ul class="simple">
<li><p>reduced_cell_composition</p></li>
<li><p>unit_cell_composition</p></li>
<li><p>reduced_cell_formula</p></li>
<li><p>elements</p></li>
<li><p>nelements.</p></li>
</ul>
</div></blockquote>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_pretty_string">
<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L317-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_pretty_string" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Same output as __str__() but without spaces.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_reduced_dict">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_reduced_dict" title="Link to this definition"></a></dt>
<dd><p>Returns:
dict[str, float]: element symbols mapped to reduced amount e.g. {“Fe”: 2.0, “O”:3.0}.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_weight_dict">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_weight_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_weight_dict" title="Link to this definition"></a></dt>
<dd><p>Returns:
dict[str, float]: weight fractions of each component, e.g. {“Ti”: 0.90, “V”: 0.06, “Al”: 0.04}.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.total_electrons">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.total_electrons" title="Link to this definition"></a></dt>
<dd><p>Total number of electrons in composition.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.valid">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.valid" title="Link to this definition"></a></dt>
<dd><p>True if Composition contains valid elements or species and
False if the Composition contains any dummy species.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.composition.Composition.weight">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.weight" title="Link to this definition"></a></dt>
<dd><p>Total molecular weight of Composition.</p>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.core.composition.CompositionError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L1380-L1381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.CompositionError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Composition exceptions.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.composition.reduce_formula">
<span class="sig-name descname"><span class="pre">reduce_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sym_amt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/composition.py#L1329-L1377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.reduce_formula" title="Link to this definition"></a></dt>
<dd><p>Helper function to reduce a symbol-amount mapping.</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>sym_amt</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>float</em><em>]</em>) – Symbol to amount mapping.</p></li>
<li><p><strong>iupac_ordering</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to order the
formula by the IUPAC “electronegativity” series, defined in
Table VI of “Nomenclature of Inorganic Chemistry (IUPAC
Recommendations 2005)”. This ordering effectively follows
the groups and rows of the periodic table, except for
Lanthanides, Actinides and hydrogen. Note that polyanions
will still be determined based on the true electronegativity of
the elements.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>reduced formula and factor.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, int]</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.interface">
<span id="pymatgen-core-interface-module"></span><h2>pymatgen.core.interface module<a class="headerlink" href="#module-pymatgen.core.interface" title="Link to this heading"></a></h2>
<p>This module provides classes to store, generate,
and manipulate interfaces, including grain boundaries.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gb_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">join_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/interface.py#L50-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
<p>Representation of grain boundary (GB). Implements additional
attributes pertaining to GBs, but the init method does not actually implement any
algorithm that creates a GB. This is a DUMMY class who’s init method only holds
information about the GB. Also has additional methods that returns other information
about a GB such as sigma value.</p>
<p>Note that all GBs have their surface normal oriented in the c-direction. This means
the lattice vectors a and b are in the GB surface plane (at least for one grain) and
the c vector is out of the surface plane (though not necessarily perpendicular to the
surface).</p>
<p>A Structure with additional information and methods pertaining to GBs.</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>lattice</strong> (<a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a><em> | </em><em>np.ndarray</em>) – The lattice, either as an instance or
a 3x3 array. Each row should correspond to a lattice vector.</p></li>
<li><p><strong>species</strong> (<em>[</em><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a><em>]</em>) – <p>Sequence of species on each site. Can take in
flexible input, including:</p>
<ol class="lowerroman simple">
<li><p>A sequence of element / species specified either as string
symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g. (3, 56, …) or actual Element or Species objects.</p></li>
<li><p>List of dict of elements/species and occupancies, e.g.
[{“Fe” : 0.5, “Mn”:0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> (<em>Nx3 array</em>) – list of fractional/cartesian coordinates for each species.</p></li>
<li><p><strong>rotation_axis</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – Rotation axis of GB in the form of a list of integers, e.g. [1, 1, 0].</p></li>
<li><p><strong>rotation_angle</strong> (<em>float</em><em>, </em><em>in unit</em><em> of </em><em>degree</em>) – rotation angle of GB.</p></li>
<li><p><strong>gb_plane</strong> (<em>list</em>) – Grain boundary plane in the form of a list of integers
e.g.: [1, 2, 3].</p></li>
<li><p><strong>join_plane</strong> (<em>list</em>) – Joining plane of the second grain in the form of a list of
integers. e.g.: [1, 2, 3].</p></li>
<li><p><strong>init_cell</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – initial bulk structure to form the GB.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as a
dict of sequences, The sequences have to be the same length as
the atomic species and fractional_coords. For GB, you should
have the ‘grain_label’ properties to classify the sites as ‘top’,
‘bottom’, ‘top_incident’, or ‘bottom_incident’.</p></li>
<li><p><strong>vacuum_thickness</strong> (<em>float in angstrom</em>) – The thickness of vacuum inserted
between two grains of the GB.</p></li>
<li><p><strong>ab_shift</strong> (<em>list</em><em> of </em><em>float</em><em>, </em><em>in unit</em><em> of </em><em>crystal vector a</em><em>, </em><em>b</em>) – The relative
shift along a, b vectors.</p></li>
<li><p><strong>oriented_unit_cell</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – oriented unit cell of the bulk init_cell.
Helps to accurately calculate the bulk properties that are consistent
with GB calculations.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 0.01 Ang apart. Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – dictionary containing properties associated
with the whole GrainBoundary.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L263-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.as_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Dictionary representation of GrainBoundary object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.bottom_grain">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bottom_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.bottom_grain" title="Link to this definition"></a></dt>
<dd><p>The bottom grain (Structure) of the GB.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.coincidents">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coincidents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.coincidents" title="Link to this definition"></a></dt>
<dd><p>A list of coincident sites.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L168-L183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.copy" title="Link to this definition"></a></dt>
<dd><p>Make a copy of the GrainBoundary.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L282-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.from_dict" title="Link to this definition"></a></dt>
<dd><p>Generate GrainBoundary from a dict created by as_dict().</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – dict</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>GrainBoundary object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.get_sorted_structure">
<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L185-L217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.get_sorted_structure" title="Link to this definition"></a></dt>
<dd><p>Get a sorted copy of the Structure. The parameters have the same
meaning as in list.sort. By default, sites are sorted by the
electronegativity of the species. Note that Slab has to override this
because of the different __init__ args.</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>key</strong> – Specifies a function of one argument that is used to extract
a comparison key from each list element: key=str.lower. The
default value is None (compare the elements directly).</p></li>
<li><p><strong>reverse</strong> (<em>bool</em>) – If set to True, then the list elements are sorted
as if each comparison were reversed.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.sigma">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma" title="Link to this definition"></a></dt>
<dd><p>The sigma value of the GB. If using ‘quick_gen’ to generate GB, this value is not valid.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.sigma_from_site_prop">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma_from_site_prop</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma_from_site_prop" title="Link to this definition"></a></dt>
<dd><p>The sigma value of the GB from site properties.
If the GB structure merge some atoms due to the atoms too close with
each other, this property will not work.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.top_grain">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">top_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.top_grain" title="Link to this definition"></a></dt>
<dd><p>The top grain (Structure) of the GB.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L312-L2377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator" title="Link 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>Generate grain boundaries (GBs) from bulk conventional cell (FCC, BCC can
from the primitive cell), and works for Cubic, Tetragonal, Orthorhombic,
Rhombohedral, and Hexagonal systems. It generate GBs from given parameters,
which includes GB plane, rotation axis, rotation angle.</p>
<p>This class works for any general GB, including twist, tilt and mixed GBs.
The three parameters, rotation axis, GB plane and rotation angle, are
sufficient to identify one unique GB. While sometimes, users may not be able
to tell what exactly rotation angle is but prefer to use sigma as an parameter,
this class also provides the function that is able to return all possible
rotation angles for a specific sigma value.
The same sigma value (with rotation axis fixed) can correspond to
multiple rotation angles.</p>
<p>Users can use structure matcher in pymatgen to get rid of the redundant structures.</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>initial_structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Initial input structure. It can
be conventional or primitive cell (primitive cell works for bcc and fcc).
For fcc and bcc, using conventional cell can lead to a non-primitive
grain boundary structure.
This code supplies Cubic, Tetragonal, Orthorhombic, Rhombohedral, and
Hexagonal systems.</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – Tolerance for symmetry finding. Defaults to 0.1 (the value used
in Materials Project), which is for structures with slight deviations
from their proper atomic positions (e.g., structures relaxed with
electronic structure codes).
A smaller value of 0.01 is often used for properly refined
structures with atoms in the proper symmetry coordinates.
User should make sure the symmetry is what you want.</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – Angle tolerance for symmetry finding.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_possible_plane_cubic">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_possible_plane_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Twist'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Symmetric</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Normal</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Mixed'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L1901-L1968"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_possible_plane_cubic" title="Link to this definition"></a></dt>
<dd><p>Find all possible plane combinations for GBs given a rotation axis and angle for
cubic system, and classify them to different categories, including “Twist”,
“Symmetric tilt”, “Normal tilt”, “Mixed” GBs.</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>plane_cutoff</strong> (<em>int</em>) – the cutoff of plane miller index.</p></li>
<li><p><strong>r_axis</strong> (<em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>w</em><em>]</em><em>)</em>) – the rotation axis of the grain boundary.</p></li>
<li><p><strong>r_angle</strong> (<em>float</em>) – rotation angle of the GBs.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>all combinations with keys as GB type, e.g. “Twist”, “Symmetric tilt”, etc.</dt><dd><p>and values as the combination of the two plane miller index (GB plane and joining plane).</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_cubic">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L1343-L1414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_cubic" title="Link to this definition"></a></dt>
<dd><p>Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in cubic system.
The algorithm for this code is from reference, Acta Cryst, A40,108(1984).</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>cutoff</strong> (<em>int</em>) – the cutoff of sigma values.</p></li>
<li><p><strong>r_axis</strong> (<em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>w</em><em>)</em>) – the rotation axis of the grain boundary.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>sigmas dictionary with keys as the possible integer sigma values</dt><dd><p>and values as list of the possible rotation angles to the
corresponding sigma values. e.g. the format as
{sigma1: [angle11,angle12,…], sigma2: [angle21, angle22,…],…}
Note: the angles are the rotation angles of one grain respect to
the other grain.
When generating the microstructures of the grain boundary using these angles,
you need to analyze the symmetry of the structure. Different angles may
result in equivalent microstructures.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_hex">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_hex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L1416-L1530"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_hex" title="Link to this definition"></a></dt>
<dd><p>Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in hexagonal system.
The algorithm for this code is from reference, Acta Cryst, A38,550(1982).</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>cutoff</strong> (<em>int</em>) – the cutoff of sigma values.</p></li>
<li><p><strong>r_axis</strong> (<em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>w</em><em>) or </em><em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>t</em><em>, </em><em>w</em><em>)</em>) – the rotation axis of the grain boundary.</p></li>
<li><p><strong>c2_a2_ratio</strong> (<em>(</em><em>mu</em><em>, </em><em>mv</em><em>)</em>) – mu/mv is the square of the hexagonal axial ratio,
which is rational number. If irrational, set c2_a2_ratio = None</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>sigmas dictionary with keys as the possible integer sigma values</dt><dd><p>and values as list of the possible rotation angles to the
corresponding sigma values. e.g. the format as
{sigma1: [angle11, angle12, …], sigma2: [angle21, angle22, …], …}
Note: the angles are the rotation angles of one grain respect to
the other grain.
When generating the microstructures of the grain boundary using these angles,
you need to analyze the symmetry of the structure. Different angles may
result in equivalent microstructures.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_ort">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_ort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_b2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Floats</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L1763-L1899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_ort" title="Link to this definition"></a></dt>
<dd><p>Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in orthorhombic system.</p>
<p>Reference: Scipta Metallurgica 27, 291(1992).</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>cutoff</strong> (<em>int</em>) – the cutoff of sigma values.</p></li>
<li><p><strong>r_axis</strong> (<em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>w</em><em>)</em>) – the rotation axis of the grain boundary.</p></li>
<li><p><strong>c2_b2_a2_ratio</strong> (<em>(</em><em>mu</em><em>, </em><em>lambda</em><em>, </em><em>mv</em><em>)</em>) – mu:lam:mv is the square of the orthorhombic axial ratio with rational
numbers. If irrational for one axis, set it to None.
e.g. mu:lam:mv = c2,None,a2, means b2 is irrational.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>sigmas dictionary with keys as the possible integer sigma values</dt><dd><p>and values as list of the possible rotation angles to the
corresponding sigma values. e.g. the format as
{sigma1: [angle11,angle12,…], sigma2: [angle21, angle22,…],…}
Note: the angles are the rotation angle of one grain respect to the
other grain.
When generating the microstructure of the grain boundary using these
angles, you need to analyze the symmetry of the structure. Different
angles may result in equivalent microstructures.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_rho">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_rho</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L1532-L1659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_rho" title="Link to this definition"></a></dt>
<dd><p>Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in rhombohedral system.
The algorithm for this code is from reference, Acta Cryst, A45,505(1989).</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>cutoff</strong> (<em>int</em>) – the cutoff of sigma values.</p></li>
<li><p><strong>r_axis</strong> (<em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>w</em><em>) or </em><em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>t</em><em>, </em><em>w</em><em>)</em>) – the rotation axis of the grain boundary.</p></li>
<li><p><strong>ratio_alpha</strong> (<em>tuple</em><em> of </em><em>two integers</em><em>, </em><em>e.g. mu</em><em>, </em><em>mv</em>) – mu/mv is the ratio of (1+2*cos(alpha))/cos(alpha) with rational number.
If irrational, set ratio_alpha = None.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>keys are possible integer sigma values</dt><dd><p>and values are lists of possible rotation angles to the
{sigma1: [angle11, angle12,…], sigma2: [angle21, angle22,…],…}
Note: the angles are the rotation angle of one grain respect to the
other grain.
When generating the microstructure of the grain boundary using these
angles, you need to analyze the symmetry of the structure. Different
angles may result in equivalent microstructures.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[int, list[float]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_tet">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_tet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L1661-L1761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_tet" title="Link to this definition"></a></dt>
<dd><p>Find all possible sigma values and corresponding rotation angles
within a sigma value cutoff with known rotation axis in tetragonal system.
The algorithm for this code is from reference, Acta Cryst, B46,117(1990).</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>cutoff</strong> (<em>int</em>) – the cutoff of sigma values.</p></li>
<li><p><strong>r_axis</strong> (<em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>w</em><em>)</em>) – the rotation axis of the grain boundary.</p></li>
<li><p><strong>c2_a2_ratio</strong> (<em>(</em><em>mu</em><em>, </em><em>mv</em><em>)</em>) – mu/mv is the square of the tetragonal axial
ratio with rational number. If irrational, set c2_a2_ratio = None.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>sigmas dictionary with keys as the possible integer sigma values</dt><dd><p>and values as list of the possible rotation angles to the
corresponding sigma values. e.g. the format as
{sigma1: [angle11, angle12, …], sigma2: [angle21, angle22, …], …}
Note: the angles are the rotation angle of one grain respect to the
other grain.
When generating the microstructure of the grain boundary using these
angles, you need to analyze the symmetry of the structure. Different
angles may result in equivalent microstructures.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.gb_from_parameters">
<span class="sig-name descname"><span class="pre">gb_from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary" title="pymatgen.core.interface.GrainBoundary"><span class="pre">GrainBoundary</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L391-L822"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.gb_from_parameters" title="Link 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"><ul class="simple">
<li><p><strong>rotation_axis</strong> (<em>tuple</em><em> of </em><em>3</em>) – Rotation axis of GB e.g.: (1, 1, 0).</p></li>
<li><p><strong>rotation_angle</strong> (<em>float</em><em>, </em><em>in unit</em><em> of </em><em>degree</em>) – rotation angle used to generate GB.
Make sure the angle is accurate enough. You can use the enum* functions
in this class to extract the accurate angle.
e.g.: The rotation angle of sigma 3 twist GB with the rotation axis
(1, 1, 1) and GB plane (1, 1, 1) can be 60 degree.
If you do not know the rotation angle, but know the sigma value, we have
provide the function get_rotation_angle_from_sigma which is able to return
all the rotation angles of sigma value you provided.</p></li>
<li><p><strong>expand_times</strong> (<em>int</em>) – The multiple times used to expand one unit grain to larger grain.
This is used to tune the grain length of GB to warrant that the two GBs in one
cell do not interact with each other. Default set to 4.</p></li>
<li><p><strong>vacuum_thickness</strong> (<em>float</em><em>, </em><em>in angstrom</em>) – The thickness of vacuum that you want to insert
between two grains of the GB. Default to 0.</p></li>
<li><p><strong>ab_shift</strong> (<em>list</em><em> of </em><em>float</em><em>, </em><em>in unit</em><em> of </em><em>a</em><em>, </em><em>b vectors</em><em> of </em><em>Gb</em>) – in plane shift of two grains</p></li>
<li><p><strong>normal</strong> (<em>bool</em>) – determine if need to require the c axis of top grain (first transformation matrix)
perpendicular to the surface or not.
default to false.</p></li>
<li><p><strong>ratio</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – lattice axial ratio.
For cubic system, ratio is not needed.
For tetragonal system, ratio = [mu, mv], list of two integers,
that is, mu/mv = c2/a2. If it is irrational, set it to none.
For orthorhombic system, ratio = [mu, lam, mv], list of 3 integers,
that is, mu:lam:mv = c2:b2:a2. If irrational for one axis, set it to None.
e.g. mu:lam:mv = c2,None,a2, means b2 is irrational.
For rhombohedral system, ratio = [mu, mv], list of two integers,
that is, mu/mv is the ratio of (1+2*cos(alpha))/cos(alpha).
If irrational, set it to None.
For hexagonal system, ratio = [mu, mv], list of two integers,
that is, mu/mv = c2/a2. If it is irrational, set it to none.
This code also supplies a class method to generate the ratio from the
structure (get_ratio). User can also make their own approximation and
input the ratio directly.</p></li>
<li><p><strong>plane</strong> (<em>tuple</em><em> of </em><em>3</em>) – Grain boundary plane. If none, we set it as twist GB.
The plane will be perpendicular to the rotation axis.</p></li>
<li><p><strong>max_search</strong> (<em>int</em>) – max search for the GB lattice vectors that give the smallest GB
lattice. If normal is true, also max search the GB c vector that perpendicular
to the plane. For complex GB, if you want to speed up, you can reduce this value.
But too small of this value may lead to error.</p></li>
<li><p><strong>tol_coi</strong> (<em>float</em>) – tolerance to find the coincidence sites. When making approximations to
the ratio needed to generate the GB, you probably need to increase this tolerance to
obtain the correct number of coincidence sites. To check the number of coincidence
sites are correct or not, you can compare the generated Gb object’s sigma_from_site_prop
with enum* sigma values (what user expected by input).</p></li>
<li><p><strong>rm_ratio</strong> (<em>float</em>) – the criteria to remove the atoms which are too close with each other.
rm_ratio*bond_length of bulk system is the criteria of bond length, below which the atom
will be removed. Default to 0.7.</p></li>
<li><p><strong>quick_gen</strong> (<em>bool</em>) – whether to quickly generate a supercell, if set to true, no need to
find the smallest cell.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>GrainBoundary object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.get_ratio">
<span class="sig-name descname"><span class="pre">get_ratio</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_none</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L824-L891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_ratio" title="Link to this definition"></a></dt>
<dd><p>Find the axial ratio needed for GB generator input.</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>max_denominator</strong> (<em>int</em>) – the maximum denominator for
the computed ratio, default to be 5.</p></li>
<li><p><strong>index_none</strong> (<em>int</em>) – specify the irrational axis.
0-a, 1-b, 2-c. Only may be needed for orthorhombic system.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>axial ratio needed for GB generator (list of integers).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.get_rotation_angle_from_sigma">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_rotation_angle_from_sigma</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L1970-L2080"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_rotation_angle_from_sigma" title="Link to this definition"></a></dt>
<dd><p>Find all possible rotation angles for the given sigma value.</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>sigma</strong> (<em>int</em>) – sigma value provided</p></li>
<li><p><strong>r_axis</strong> (<em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>w</em><em>) or </em><em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>t</em><em>, </em><em>w</em><em>) </em><em>for hex/rho systems</em>) – the
rotation axis of the grain boundary.</p></li>
<li><p><strong>lat_type</strong> (<em>str</em>) – one character to specify the lattice type. Defaults to ‘c’ for cubic.
‘c’ or ‘C’: cubic system
‘t’ or ‘T’: tetragonal system
‘o’ or ‘O’: orthorhombic system
‘h’ or ‘H’: hexagonal system
‘r’ or ‘R’: rhombohedral system</p></li>
<li><p><strong>ratio</strong> (<em>tuple</em><em>[</em><em>int</em><em>, </em><em>...</em><em>]</em>) – lattice axial ratio.
For cubic system, ratio is not needed.
For tetragonal system, ratio = (mu, mv), tuple of two integers,
that is, mu/mv = c2/a2. If it is irrational, set it to none.
For orthorhombic system, ratio = (mu, lam, mv), tuple of 3 integers,
that is, mu:lam:mv = c2:b2:a2. If irrational for one axis, set it to None.
e.g. mu:lam:mv = c2,None,a2, means b2 is irrational.
For rhombohedral system, ratio = (mu, mv), tuple of two integers,
that is, mu/mv is the ratio of (1+2*cos(alpha)/cos(alpha).
If irrational, set it to None.
For hexagonal system, ratio = (mu, mv), tuple of two integers,
that is, mu/mv = c2/a2. If it is irrational, set it to none.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>rotation_angles corresponding to the provided sigma value.
If the sigma value is not correct, return the rotation angle corresponding
to the correct possible sigma value right smaller than the wrong sigma value provided.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.get_trans_mat">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_trans_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L893-L1341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_trans_mat" title="Link to this definition"></a></dt>
<dd><p>Find the two transformation matrix for each grain from given rotation axis,
GB plane, rotation angle and corresponding ratio (see explanation for ratio
below).
The structure of each grain can be obtained by applying the corresponding
transformation matrix to the conventional cell.
The algorithm for this code is from reference, Acta Cryst, A32,783(1976).</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>r_axis</strong> (<em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>w</em><em>) or </em><em>(</em><em>u</em><em>, </em><em>v</em><em>, </em><em>t</em><em>, </em><em>w</em><em>) </em><em>for hex/rho systems</em>) – the rotation axis of the grain boundary.</p></li>
<li><p><strong>angle</strong> (<em>float</em><em>, </em><em>in unit</em><em> of </em><em>degree</em>) – the rotation angle of the grain boundary</p></li>
<li><p><strong>normal</strong> (<em>bool</em>) – determine if need to require the c axis of one grain associated with
the first transformation matrix perpendicular to the surface or not.
default to false.</p></li>
<li><p><strong>trans_cry</strong> (<em>NDArray</em>) – shape 3x3. If the structure given are primitive cell in cubic system, e.g.
bcc or fcc system, trans_cry is the transformation matrix from its
conventional cell to the primitive cell.</p></li>
<li><p><strong>lat_type</strong> (<em>str</em>) – one character to specify the lattice type. Defaults to ‘c’ for cubic.
‘c’ or ‘C’: cubic system
‘t’ or ‘T’: tetragonal system
‘o’ or ‘O’: orthorhombic system
‘h’ or ‘H’: hexagonal system
‘r’ or ‘R’: rhombohedral system</p></li>
<li><p><strong>ratio</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – lattice axial ratio.
For cubic system, ratio is not needed.
For tetragonal system, ratio = [mu, mv], list of two integers, that is, mu/mv = c2/a2. If it is
irrational, set it to none.
For orthorhombic system, ratio = [mu, lam, mv], list of 3 integers, that is, mu:lam:mv = c2:b2:a2.
If irrational for one axis, set it to None. e.g. mu:lam:mv = c2,None,a2, means b2 is irrational.
For rhombohedral system, ratio = [mu, mv], list of two integers,
that is, mu/mv is the ratio of (1+2*cos(alpha)/cos(alpha).
If irrational, set it to None.
For hexagonal system, ratio = [mu, mv], list of two integers,
that is, mu/mv = c2/a2. If it is irrational, set it to none.</p></li>
<li><p><strong>surface</strong> (<em>(</em><em>h</em><em>, </em><em>k</em><em>, </em><em>l</em><em>) or </em><em>(</em><em>h</em><em>, </em><em>k</em><em>, </em><em>i</em><em>, </em><em>l</em><em>) </em><em>for hex/rho systems</em>) – The
miller index of grain boundary plane, with the format of (h, k, l) if surface
is not given, the default is perpendicular to r_axis, which is a twist grain boundary.</p></li>
<li><p><strong>max_search</strong> (<em>int</em>) – max search for the GB lattice vectors that give the smallest GB
lattice. If normal is true, also max search the GB c vector that perpendicular
to the plane.</p></li>
<li><p><strong>quick_gen</strong> (<em>bool</em>) – whether to quickly generate a supercell, if set to true, no need to
find the smallest cell.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The transformation array for one grain.
t2 (3 by 3 integer array): The transformation array for the other grain</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>t1 (3 by 3 integer array)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.reduce_mat">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduce_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2305-L2340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.reduce_mat" title="Link to this definition"></a></dt>
<dd><p>Reduce integer array mat’s determinant mag times by linear combination
of its row vectors, so that the new array after rotation (r_matrix) is
still an integer array.</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>mat</strong> (<em>3 by 3 array</em>) – input matrix</p></li>
<li><p><strong>mag</strong> (<em>int</em>) – reduce times for the determinant</p></li>
<li><p><strong>r_matrix</strong> (<em>3 by 3 array</em>) – rotation matrix</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>the reduced integer array</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.slab_from_csl">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">slab_from_csl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">csl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Matrix3D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2082-L2303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.slab_from_csl" title="Link to this definition"></a></dt>
<dd><p>By linear operation of csl lattice vectors to get the best corresponding
slab lattice. That is the area of a,b vectors (within the surface plane)
is the smallest, the c vector first, has shortest length perpendicular
to surface [h,k,l], second, has shortest length itself.</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>csl</strong> (<em>3 by 3 integer array</em>) – input csl lattice.</p></li>
<li><p><strong>surface</strong> (<em>(</em><em>h</em><em>, </em><em>k</em><em>, </em><em>l</em><em>)</em>) – the miller index of the surface.
determine if the c vector needs to perpendicular to surface.</p></li>
<li><p><strong>normal</strong> (<em>bool</em>) – search the GB c vector that is perpendicular to the plane.</p></li>
<li><p><strong>trans_cry</strong> (<em>3 by 3 array</em>) – transform matrix from crystal system to orthogonal system.</p></li>
<li><p><strong>max_search</strong> (<em>int</em>) – max search for the GB lattice vectors that give the smallest GB
lattice. If normal is True, also max search the GB c vector that is perpendicular
to the plane.</p></li>
<li><p><strong>quick_gen</strong> (<em>bool</em>) – whether to quickly generate a supercell, no need to find the smallest
cell if set to true.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a slab lattice (3 by 3 integer array)</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>t_matrix</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.vec_to_surface">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vec_to_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2342-L2377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.vec_to_surface" title="Link to this definition"></a></dt>
<dd><p>Transform a float vector to a surface miller index with integers.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vec</strong> (<em>Vector3D</em>) – input float vector</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>the surface miller index of the input vector.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Interface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/interface.py#L2454-L2873"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
<p>Store data for defining an interface between two Structures.</p>
<p>Make an Interface, a Structure with additional information
and methods pertaining to interfaces.</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>lattice</strong> (<a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a><em> | </em><em>np.ndarray</em>) – The lattice, either as a pymatgen.core.Lattice
or a 3x3 array. Each row should correspond to a lattice
vector. e.g. [[10,0,0], [20,10,0], [0,0,30]] specifies a
lattice with lattice vectors [10,0,0], [20,10,0] and [0,0,30].</p></li>
<li><p><strong>species</strong> (<em>[</em><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a><em>]</em>) – <p>Sequence of species on each site. Can take in
flexible input, including:</p>
<ol class="lowerroman simple">
<li><p>A sequence of element / species specified either as string
symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g. (3, 56, …) or actual Element or Species objects.</p></li>
<li><p>List of dict of elements/species and occupancies, e.g.
[{“Fe” : 0.5, “Mn”:0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> (<em>Nx3 array</em>) – list of fractional/cartesian coordinates of
each species.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 0.01 Ang apart. Defaults to False.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Whether to translate sites into the unit cell.
Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as a
dict of sequences, e.g. {“magmom”:[5,5,5,5]}. The sequences
have to be the same length as the atomic species and
fractional_coords. Defaults to None for no properties.</p></li>
<li><p><strong>in_plane_offset</strong> – fractional shift in plane for the film with respect
to the substrate</p></li>
<li><p><strong>gap</strong> – gap between substrate and film in Angstroms; zero corresponds to
the original distance between substrate and film sites</p></li>
<li><p><strong>vacuum_over_film</strong> – vacuum space above the film in Angstroms. Defaults to 0.</p></li>
<li><p><strong>interface_properties</strong> – properties associated with the Interface. Defaults to None.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2718-L2726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2605-L2607"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.copy" title="Link to this definition"></a></dt>
<dd><p>Make a copy of the Interface.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film" title="Link to this definition"></a></dt>
<dd><p>A Structure for just the film.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_indices">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_indices" title="Link to this definition"></a></dt>
<dd><p>Site indices of the film sites.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_layers">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_layers" title="Link to this definition"></a></dt>
<dd><p>Number of layers of the minimum element in the film composition.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_sites">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_sites" title="Link to this definition"></a></dt>
<dd><p>The film sites of the interface.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_termination">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_termination" title="Link to this definition"></a></dt>
<dd><p>Label for the film termination chemistry.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2728-L2753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_dict" title="Link 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>dct</strong> – dict.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Creates slab from dict.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.from_slabs">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2755-L2873"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_slabs" title="Link to this definition"></a></dt>
<dd><p>Make an Interface by merging a substrate and film slabs
The film a- and b-vectors will be forced to be the substrate slab’s
a- and b-vectors.</p>
<p>For now, it’s suggested to use a factory method that will ensure the
appropriate Interface is already met.</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>substrate_slab</strong> (<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><em>Slab</em></a>) – slab for the substrate.</p></li>
<li><p><strong>film_slab</strong> (<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><em>Slab</em></a>) – slab for the film.</p></li>
<li><p><strong>in_plane_offset</strong> (<em>tuple</em>) – fractional shift in plane for the film with
respect to the substrate. For example, (0.5, 0.5) will shift the
film by half the substrate’s a- and b-vectors. Defaults to (0, 0).</p></li>
<li><p><strong>gap</strong> (<em>float</em>) – gap between substrate and film in Angstroms. Defaults to 1.6.</p></li>
<li><p><strong>vacuum_over_film</strong> (<em>float</em>) – vacuum space above the film in Angstroms.
Defaults to 0.</p></li>
<li><p><strong>interface_properties</strong> (<em>dict</em>) – misc properties to assign to the Interface.
Defaults to None.</p></li>
<li><p><strong>center_slab</strong> (<em>bool</em>) – center the slab. Defaults to True.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.gap">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.gap" title="Link to this definition"></a></dt>
<dd><p>The gap in Cartesian units between the film and the substrate.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites">
<span class="sig-name descname"><span class="pre">get_shifts_based_on_adsorbate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2629-L2668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites" title="Link to this definition"></a></dt>
<dd><p>Compute possible in-plane shifts based on an adsorbate site algorithm.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tolerance</strong> – tolerance for “uniqueness” for shifts in Cartesian unit
This is usually Angstroms.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.get_sorted_structure">
<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2609-L2627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_sorted_structure" title="Link to this definition"></a></dt>
<dd><p>Get a sorted structure for the Interface. The parameters have the same
meaning as in list.sort. By default, sites are sorted by the
electronegativity of the species.</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>key</strong> – Specifies a function of one argument that is used to extract
a comparison key from each list element: key=str.lower. The
default value is None (compare the elements directly).</p></li>
<li><p><strong>reverse</strong> (<em>bool</em>) – If set to True, then the list elements are sorted
as if each comparison were reversed.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.in_plane_offset">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">in_plane_offset</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.in_plane_offset" title="Link to this definition"></a></dt>
<dd><p>The shift between the film and substrate in fractional coordinates.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate" title="Link to this definition"></a></dt>
<dd><p>A Structure for just the substrate.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_indices">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_indices" title="Link to this definition"></a></dt>
<dd><p>Site indices for the substrate atoms.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_layers">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_layers" title="Link to this definition"></a></dt>
<dd><p>Number of layers of the minimum element in the substrate composition.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_sites">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_sites" title="Link to this definition"></a></dt>
<dd><p>The site objects in the substrate.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_termination">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_termination" title="Link to this definition"></a></dt>
<dd><p>Label for the substrate termination chemistry.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.interface.Interface.vacuum_over_film">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vacuum_over_film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.vacuum_over_film" title="Link to this definition"></a></dt>
<dd><p>The vacuum space over the film in Cartesian units.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.interface.count_layers">
<span class="sig-name descname"><span class="pre">count_layers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2926-L2956"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.count_layers" title="Link to this definition"></a></dt>
<dd><p>Count the number of layers along the c-axis.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.interface.fix_pbc">
<span class="sig-name descname"><span class="pre">fix_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2380-L2407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.fix_pbc" title="Link to this definition"></a></dt>
<dd><p>Wrap all frac_coords of the input structure within [0, 1].</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>structure</strong> (<em>pymatgen structure object</em>) – input structure</p></li>
<li><p><strong>matrix</strong> (<em>lattice matrix</em><em>, </em><em>3 by 3 array/matrix</em>) – new structure’s lattice matrix,
If None, use input structure’s matrix.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>new structure with fixed frac_coords and lattice matrix</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.interface.label_termination">
<span class="sig-name descname"><span class="pre">label_termination</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2876-L2923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.label_termination" title="Link to this definition"></a></dt>
<dd><p>Label the slab surface termination.</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>slab</strong> (<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><em>Slab</em></a>) – film or substrate slab to label termination for</p></li>
<li><p><strong>ftol</strong> (<em>float</em>) – tolerance for terminating position hierarchical clustering</p></li>
<li><p><strong>t_idx</strong> (<em>None</em><em> | </em><em>int</em>) – if not None, adding an extra index to the termination label output</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.interface.symm_group_cubic">
<span class="sig-name descname"><span class="pre">symm_group_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/interface.py#L2410-L2451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.symm_group_cubic" title="Link to this definition"></a></dt>
<dd><p>Obtain cubic symmetric equivalents of the list of vectors.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mat</strong> (<em>np.ndarray</em>) – n x 3 lattice matrix</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>cubic symmetric equivalents of the list of vectors.</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.ion">
<span id="pymatgen-core-ion-module"></span><h2>pymatgen.core.ion module<a class="headerlink" href="#module-pymatgen.core.ion" title="Link to this heading"></a></h2>
<p>Module containing class to create an ion.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py#L18-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><code class="xref py py-class docutils literal notranslate"><span class="pre">Composition</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
<p>Just a Composition object with an additional variable to store charge.</p>
<p>The net charge can either be represented as Mn++, Mn+2, Mn[2+], Mn[++], or
Mn[+2]. Note the order of the sign and magnitude in each representation.</p>
<p>Flexible Ion construction, similar to Composition.
For more information, please see pymatgen.core.Composition.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.alphabetical_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.alphabetical_formula" title="Link to this definition"></a></dt>
<dd><p>A formula string, with elements sorted by alphabetically and
appended charge.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.anonymized_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.anonymized_formula" title="Link to this definition"></a></dt>
<dd><p>An anonymized formula. Appends charge to the end
of anonymized composition.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py#L270-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.as_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict with composition, as well as charge.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.charge">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.charge" title="Link to this definition"></a></dt>
<dd><p>Charge of the ion.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.composition">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.composition" title="Link to this definition"></a></dt>
<dd><p>Composition of ion.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.formula" title="Link to this definition"></a></dt>
<dd><p>A formula string with appended charge. The
charge is written with the sign preceding the magnitude, e.g.
‘Ca1 +2’. Uncharged species have “(aq)” appended, e.g. “O2 (aq)”.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py#L279-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_dict" title="Link to this definition"></a></dt>
<dd><p>Generate an ion object from a dict created by as_dict().</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – {symbol: amount} dict.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.from_formula">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py#L66-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_formula" title="Link to this definition"></a></dt>
<dd><p>Create Ion from formula. The net charge can either be represented as
Mn++, Mn+2, Mn[2+], Mn[++], or Mn[+2]. Note the order of the sign and
magnitude in each representation.</p>
<p>Also note that (aq) can be included in the formula, e.g. “NaOH (aq)”.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>formula</strong> (<em>str</em>) – The formula to create ion from.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Ion</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.get_reduced_formula_and_factor">
<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hydrates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py#L126-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
<dd><p>Calculate a reduced formula and factor.</p>
<p>Similar to Composition.get_reduced_formula_and_factor except that O-H formulas
receive special handling to differentiate between hydrogen peroxide and OH-.
Formulas containing HO are written with oxygen first (e.g. ‘Fe(OH)2’ rather than
‘Fe(HO)2’), and special formulas that apply to solids (e.g. Li2O2 instead of LiO)
are not used.</p>
<p>Note that the formula returned by this method does not contain a charge.
To include charge, use formula or reduced_formula instead.</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>iupac_ordering</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to order the
formula by the IUPAC “electronegativity” series, defined in
Table VI of “Nomenclature of Inorganic Chemistry (IUPAC
Recommendations 2005)”. This ordering effectively follows
the groups and rows of the periodic table, except the
Lanthanides, Actinides and hydrogen. Note that polyanions
will still be determined based on the true electronegativity of
the elements.</p></li>
<li><p><strong>hydrates</strong> – If True (default), attempt to recognize hydrated metal
complexes and separate out the H2O in the reduced formula.
For example, Zr(OH)4 becomes ZrO2.2H2O. Applies only to
Ions containing metals.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>A pretty normalized formula and a multiplicative factor, i.e.,</dt><dd><p>H4O4 returns (‘H2O2’, 2.0).</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.oxi_state_guesses">
<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py#L307-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.oxi_state_guesses" title="Link to this definition"></a></dt>
<dd><p>Check if the composition is charge-balanced and returns all
charge-balanced oxidation state combinations. Composition must have
integer values. Note that more num_atoms in the composition gives
more degrees of freedom. e.g. if possible oxidation states of
element X are [2,4] and Y are [-3], then XY is not charge balanced
but X2Y2 is. Results are returned from most to least probable based
on ICSD statistics. Use max_sites to improve performance if needed.</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>oxi_states_override</strong> (<em>dict</em>) – dict of str->list to override an
element’s common oxidation states, e.g. {“V”: [2,3,4,5]}</p></li>
<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – if True, an element defaults to
all oxidation states in pymatgen Element.icsd_oxidation_states.
Otherwise, default is Element.common_oxidation_states. Note
that the full oxidation state list is <em>very</em> inclusive and
can produce nonsensical results.</p></li>
<li><p><strong>max_sites</strong> (<em>int</em>) – if possible, will reduce Compositions to at most
this many sites to speed up oxidation state guesses. If the
composition cannot be reduced to this many sites a ValueError
will be raised. Set to -1 to just reduce fully. If set to a
number less than -1, the formula will be fully reduced but a
ValueError will be thrown if the number of atoms in the reduced
formula is greater than abs(max_sites).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>A list of dicts - each dict reports an element symbol and average</dt><dd><p>oxidation state across all sites in that composition. If the
composition is not charge balanced, an empty list is returned.</p>
</dd>
</dl>
</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.reduced_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.reduced_formula" title="Link to this definition"></a></dt>
<dd><p>A reduced formula string with appended charge. The
charge is placed in brackets with the sign preceding the magnitude, e.g.
‘Ca[+2]’. Uncharged species have “(aq)” appended, e.g. “O2(aq)”.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.to_pretty_string">
<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py#L344-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_pretty_string" title="Link to this definition"></a></dt>
<dd><p>Pretty string with proper superscripts.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.ion.Ion.to_reduced_dict">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_reduced_dict" title="Link to this definition"></a></dt>
<dd><p>Returns:
dict with element symbol and reduced amount e.g.</p>
<blockquote>
<div><p>{“Fe”: 2.0, “O”:3.0}.</p>
</div></blockquote>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.lattice">
<span id="pymatgen-core-lattice-module"></span><h2>pymatgen.core.lattice module<a class="headerlink" href="#module-pymatgen.core.lattice" title="Link to this heading"></a></h2>
<p>This module defines the Lattice class, the fundamental class for representing
periodic crystals. It is essentially a matrix with some extra methods and attributes.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L39-L1758"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Essentially a matrix with conversion matrices. In general,
it is assumed that lengths are in Angstrom and angles are in
degrees unless otherwise stated.</p>
<p>Properties lazily generated for efficiency.</p>
<p>Create a lattice from any sequence of 9 numbers. Note that the sequence
is assumed to be read one row at a time. Each row represents one
lattice vector.</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>matrix</strong> – Sequence of numbers in any form. Examples of acceptable
input.
i) An actual numpy array.
ii) [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
iii) [1, 0, 0 , 0, 1, 0, 0, 0, 1]
iv) (1, 0, 0, 0, 1, 0, 0, 0, 1)
Each row should correspond to a lattice vector.
e.g. [[10, 0, 0], [20, 10, 0], [0, 0, 30]] specifies a lattice
with lattice vectors [10, 0, 0], [20, 10, 0] and [0, 0, 30].</p></li>
<li><p><strong>pbc</strong> – a tuple defining the periodic boundary conditions along the three
axis of the lattice.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.a">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.a" title="Link to this definition"></a></dt>
<dd><p><em>a</em> lattice parameter.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.abc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.abc" title="Link to this definition"></a></dt>
<dd><p>Lengths of the lattice vectors, i.e. (a, b, c).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.alpha">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.alpha" title="Link to this definition"></a></dt>
<dd><p>Angle alpha of lattice in degrees.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.angles">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angles</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.angles" title="Link to this definition"></a></dt>
<dd><p>Lattice angles.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The angles (alpha, beta, gamma) of the lattice.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L903-L920"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict representation of the Lattice.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>verbosity</strong> (<em>int</em>) – Default of 0 only includes the matrix representation.
Set to 1 to include the lattice parameters.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.b">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.b" title="Link to this definition"></a></dt>
<dd><p><em>b</em> lattice parameter.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.beta">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.beta" title="Link to this definition"></a></dt>
<dd><p>Angle beta of lattice in degrees.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.c">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.c" title="Link to this definition"></a></dt>
<dd><p><em>c</em> lattice parameter.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L206-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.copy" title="Link to this definition"></a></dt>
<dd><p>Make a copy of this lattice.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.cubic">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L267-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.cubic" title="Link to this definition"></a></dt>
<dd><p>Convenience constructor for a cubic lattice.</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>a</strong> (<em>float</em>) – The <em>a</em> lattice parameter of the cubic cell.</p></li>
<li><p><strong>pbc</strong> (<em>tuple</em>) – a tuple defining the periodic boundary conditions along the three
axis of the lattice. If None periodic in all directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Cubic lattice of dimensions (a x a x a).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.d_hkl">
<span class="sig-name descname"><span class="pre">d_hkl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L254-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.d_hkl" title="Link to this definition"></a></dt>
<dd><p>Get the distance between the hkl plane and the origin.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>miller_index</strong> (<em>MillerIndex</em>) – Miller index of plane</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>distance between hkl plane and origin</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.dot">
<span class="sig-name descname"><span class="pre">dot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1333-L1364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.dot" title="Link to this definition"></a></dt>
<dd><p>Compute the scalar product of vector(s).</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>coords_a</strong> – Array-like coordinates.</p></li>
<li><p><strong>coords_b</strong> – Array-like coordinates.</p></li>
<li><p><strong>frac_coords</strong> (<em>bool</em>) – True if the vectors are fractional (as opposed to Cartesian) coordinates.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>one-dimensional <cite>numpy</cite> array.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.find_all_mappings">
<span class="sig-name descname"><span class="pre">find_all_mappings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L922-L989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_all_mappings" title="Link to this definition"></a></dt>
<dd><p>Find all mappings between current lattice and another lattice.</p>
<dl class="field-list">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>other_lattice</strong> (<a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – Another lattice that is equivalent to this one.</p></li>
<li><p><strong>ltol</strong> (<em>float</em>) – Tolerance for matching lengths. Defaults to 1e-5.</p></li>
<li><p><strong>atol</strong> (<em>float</em>) – Tolerance for matching angles. Defaults to 1.</p></li>
<li><p><strong>skip_rotation_matrix</strong> (<em>bool</em>) – Whether to skip calculation of the
rotation matrix</p></li>
</ul>
</dd>
<dt class="field-even">Yields<span class="colon">:</span></dt>
<dd class="field-even"><p>(aligned_lattice, rotation_matrix, scale_matrix) if a mapping is
found. aligned_lattice is a rotated version of other_lattice that
has the same lattice parameters, but which is aligned in the
coordinate system of this lattice so that translational points
match up in 3D. rotation_matrix is the rotation that has to be
applied to other_lattice to obtain aligned_lattice, i.e.,
aligned_matrix = np.inner(other_lattice, rotation_matrix) and
op = SymmOp.from_rotation_and_translation(rotation_matrix)
aligned_matrix = op.operate_multi(latt.matrix)
Finally, scale_matrix is the integer matrix that expresses
aligned_matrix as a linear combination of this
lattice, i.e., aligned_matrix = np.dot(scale_matrix, self.matrix)</p>
<p>None is returned if no matches are found.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.find_mapping">
<span class="sig-name descname"><span class="pre">find_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L991-L1030"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_mapping" title="Link to this definition"></a></dt>
<dd><p>Find a mapping between current lattice and another lattice. There
are an infinite number of choices of basis vectors for two entirely
equivalent lattices. This method returns a mapping that maps
other_lattice to this lattice.</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>other_lattice</strong> (<a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – Another lattice that is equivalent to
this one.</p></li>
<li><p><strong>ltol</strong> (<em>float</em>) – Tolerance for matching lengths. Defaults to 1e-5.</p></li>
<li><p><strong>atol</strong> (<em>float</em>) – Tolerance for matching angles. Defaults to 1.</p></li>
<li><p><strong>skip_rotation_matrix</strong> (<em>bool</em>) – Whether to skip calculation of the rotation matrix.
Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>(aligned_lattice, rotation_matrix, scale_matrix)
if a mapping is found. aligned_lattice is a rotated version of other_lattice that
has the same lattice parameters, but which is aligned in the
coordinate system of this lattice so that translational points
match up in 3D. rotation_matrix is the rotation that has to be
applied to other_lattice to obtain aligned_lattice, i.e.,
aligned_matrix = np.inner(other_lattice, rotation_matrix) and
op = SymmOp.from_rotation_and_translation(rotation_matrix)
aligned_matrix = op.operate_multi(latt.matrix)
Finally, scale_matrix is the integer matrix that expresses
aligned_matrix as a linear combination of this
lattice, i.e., aligned_matrix = np.dot(scale_matrix, self.matrix)</p>
<p>None is returned if no matches are found.</p>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[<a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice">Lattice</a>, np.ndarray, np.ndarray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L440-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_dict" title="Link to this definition"></a></dt>
<dd><p>Create a Lattice from a dictionary.</p>
<p>If fmt is None, the dict should contain the a, b, c,
alpha, beta, and gamma parameters.</p>
<p>If fmt == “abivars”, the function build a <cite>Lattice</cite> object from a
dictionary with the Abinit variables <cite>acell</cite> and <cite>rprim</cite> in Bohr.
If acell is not given, the Abinit default is used i.e. [1,1,1] Bohr</p>
<p class="rubric">Example</p>
<p>Lattice.from_dict(fmt=”abivars”, acell=3*[10], rprim=np.eye(3))</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.from_parameters">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vesta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L384-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_parameters" title="Link to this definition"></a></dt>
<dd><p>Create a Lattice using unit cell lengths (in Angstrom) and angles (in degrees).</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>a</strong> (<em>float</em>) – <em>a</em> lattice parameter.</p></li>
<li><p><strong>b</strong> (<em>float</em>) – <em>b</em> lattice parameter.</p></li>
<li><p><strong>c</strong> (<em>float</em>) – <em>c</em> lattice parameter.</p></li>
<li><p><strong>alpha</strong> (<em>float</em>) – <em>alpha</em> angle in degrees.</p></li>
<li><p><strong>beta</strong> (<em>float</em>) – <em>beta</em> angle in degrees.</p></li>
<li><p><strong>gamma</strong> (<em>float</em>) – <em>gamma</em> angle in degrees.</p></li>
<li><p><strong>vesta</strong> (<em>bool</em>) – True if you import Cartesian coordinates from VESTA.</p></li>
<li><p><strong>pbc</strong> (<em>tuple</em>) – a tuple defining the periodic boundary conditions along the three
axis of the lattice. If None periodic in all directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Lattice with the specified lattice parameters.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.gamma">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.gamma" title="Link to this definition"></a></dt>
<dd><p>Angle gamma of lattice in degrees.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_all_distances">
<span class="sig-name descname"><span class="pre">get_all_distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1604-L1626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_all_distances" title="Link to this definition"></a></dt>
<dd><p>Get the distances between two lists of coordinates taking into
account periodic boundary conditions and the lattice. Note that this
computes an MxN array of distances (i.e. the distance between each
point in frac_coords1 and every coordinate in frac_coords2). This is
different functionality from pbc_diff.</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>frac_coords1</strong> – First set of fractional coordinates. e.g. [0.5, 0.6,
0.7] or [[1.1, 1.2, 4.3], [0.5, 0.6, 0.7]]. It can be a single
coord or any array of coords.</p></li>
<li><p><strong>frac_coords2</strong> – Second set of fractional coordinates.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>2d array of Cartesian distances. E.g the distance between
frac_coords1[i] and frac_coords2[j] is distances[i,j]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_brillouin_zone">
<span class="sig-name descname"><span class="pre">get_brillouin_zone</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1321-L1331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_brillouin_zone" title="Link to this definition"></a></dt>
<dd><p>Get the Wigner-Seitz cell for the reciprocal lattice, aka the
Brillouin Zone.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A list of list of coordinates.
Each element in the list is a “facet” of the boundary of the
Brillouin Zone. For instance, a list of four coordinates will
represent a square facet.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_cartesian_coords">
<span class="sig-name descname"><span class="pre">get_cartesian_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fractional_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L210-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_cartesian_coords" title="Link to this definition"></a></dt>
<dd><p>Get the Cartesian coordinates given fractional coordinates.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>fractional_coords</strong> (<em>3x1 array</em>) – Fractional coords.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Cartesian coordinates</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_distance_and_image">
<span class="sig-name descname"><span class="pre">get_distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1657-L1693"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_distance_and_image" title="Link to this definition"></a></dt>
<dd><p>Get distance between two frac_coords assuming periodic boundary
conditions. If the index jimage is not specified it selects the j
image nearest to the i atom and returns the distance and jimage
indices in terms of lattice vector translations. If the index jimage
is specified it returns the distance between the frac_coords1 and
the specified jimage of frac_coords2, and the given jimage is also
returned.</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>frac_coords1</strong> (<em>3x1 array</em>) – Reference frac_coords to get distance from.</p></li>
<li><p><strong>frac_coords2</strong> (<em>3x1 array</em>) – frac_coords to get distance from.</p></li>
<li><p><strong>jimage</strong> (<em>3x1 array</em>) – Specific periodic image in terms of
lattice translations, e.g. [1,0,0] implies to take periodic
image that is one a-lattice vector away. If jimage is None,
the image that is nearest to the site is found.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>distance and periodic lattice translations (jimage)</dt><dd><p>of the other site for which the distance applies. This means that
the distance between frac_coords1 and (jimage + frac_coords2) is
equal to distance.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[float, np.ndarray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_frac_coords_from_lll">
<span class="sig-name descname"><span class="pre">get_frac_coords_from_lll</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lll_frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1130-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_frac_coords_from_lll" title="Link to this definition"></a></dt>
<dd><p>Given fractional coordinates in the lll basis, returns corresponding
fractional coordinates in the lattice basis.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_fractional_coords">
<span class="sig-name descname"><span class="pre">get_fractional_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L221-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_fractional_coords" title="Link to this definition"></a></dt>
<dd><p>Get the fractional coordinates given Cartesian coordinates.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>cart_coords</strong> (<em>3x1 array</em>) – Cartesian coords.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Fractional coordinates.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_lll_frac_coords">
<span class="sig-name descname"><span class="pre">get_lll_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1124-L1128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_frac_coords" title="Link to this definition"></a></dt>
<dd><p>Given fractional coordinates in the lattice basis, returns corresponding
fractional coordinates in the lll basis.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_lll_reduced_lattice">
<span class="sig-name descname"><span class="pre">get_lll_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1032-L1043"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_reduced_lattice" title="Link to this definition"></a></dt>
<dd><p>Lenstra-Lenstra-Lovasz lattice basis reduction.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>delta</strong> – Delta parameter.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>LLL reduced</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice">Lattice</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_miller_index_from_coords">
<span class="sig-name descname"><span class="pre">get_miller_index_from_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1695-L1734"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_miller_index_from_coords" title="Link to this definition"></a></dt>
<dd><p>Get the Miller index of a plane from a list of site coordinates.</p>
<p>A minimum of 3 sets of coordinates are required. If more than 3 sets of
coordinates are given, the best plane that minimises the distance to all
points will be calculated.</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>coords</strong> (<em>iterable</em>) – A list or numpy array of coordinates. Can be
Cartesian or fractional coordinates. If more than three sets of
coordinates are provided, the best plane that minimises the
distance to all sites will be calculated.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether the coordinates are
in Cartesian space. If using fractional coordinates set to
False.</p></li>
<li><p><strong>round_dp</strong> (<em>int</em><em>, </em><em>optional</em>) – The number of decimal places to round the
miller index to.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to print warnings.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The Miller index.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice">
<span class="sig-name descname"><span class="pre">get_niggli_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1136-L1274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice" title="Link to this definition"></a></dt>
<dd><p>Get the Niggli reduced lattice using the numerically stable algo
proposed by R. W. Grosse-Kunstleve, N. K. Sauter, & P. D. Adams,
Acta Crystallographica Section A Foundations of Crystallography, 2003,
60(1), 1-6. doi:10.1107/S010876730302186X.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tol</strong> (<em>float</em>) – The numerical tolerance. The default of 1e-5 should
result in stable behavior for most cases.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Niggli-reduced lattice.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice">Lattice</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere">
<span class="sig-name descname"><span class="pre">get_points_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1381-L1445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere" title="Link to this definition"></a></dt>
<dd><p>Find all points within a sphere from the point taking into account
periodic boundary conditions. This includes sites in other periodic images.</p>
<p>Algorithm:</p>
<ol class="arabic">
<li><p>place sphere of radius r in crystal and determine minimum supercell
(parallelepiped) which would contain a sphere of radius r. for this
we need the projection of a_1 on a unit vector perpendicular
to a_2 & a_3 (i.e. the unit vector in the direction b_1) to
determine how many a_1’s it will take to contain the sphere.</p>
<p>Nxmax = r * length_of_b_1 / (2 Pi)</p>
</li>
<li><p>keep points falling within r.</p></li>
</ol>
<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>frac_points</strong> – All points in the lattice in fractional coordinates.</p></li>
<li><p><strong>center</strong> – Cartesian coordinates of center of sphere.</p></li>
<li><p><strong>r</strong> – radius of sphere.</p></li>
<li><p><strong>zip_results</strong> (<em>bool</em>) – Whether to zip the results together to group by
point, or return the raw frac_coord, dist, index arrays</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>[(frac_coord, dist, index, supercell_image) …] since most of the time, subsequent</dt><dd><p>processing requires the distance, index number of the atom, or index of the image</p>
</dd>
<dt>else:</dt><dd><p>frac_coords, dists, inds, image</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>if zip_results</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere_old">
<span class="sig-name descname"><span class="pre">get_points_in_sphere_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1500-L1602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_old" title="Link to this definition"></a></dt>
<dd><p>Find all points within a sphere from the point taking into account
periodic boundary conditions. This includes sites in other periodic
images. Does not support partial periodic boundary conditions.</p>
<p>Algorithm:</p>
<ol class="arabic">
<li><p>place sphere of radius r in crystal and determine minimum supercell
(parallelepiped) which would contain a sphere of radius r. for this
we need the projection of a_1 on a unit vector perpendicular
to a_2 & a_3 (i.e. the unit vector in the direction b_1) to
determine how many a_1’s it will take to contain the sphere.</p>
<p>Nxmax = r * length_of_b_1 / (2 Pi)</p>
</li>
<li><p>keep points falling within r.</p></li>
</ol>
<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>frac_points</strong> – All points in the lattice in fractional coordinates.</p></li>
<li><p><strong>center</strong> – Cartesian coordinates of center of sphere.</p></li>
<li><p><strong>r</strong> – radius of sphere.</p></li>
<li><p><strong>zip_results</strong> (<em>bool</em>) – Whether to zip the results together to group by
point, or return the raw frac_coord, dist, index arrays</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>[(frac_coord, dist, index, supercell_image) …] since most of the time, subsequent</dt><dd><p>processing requires the distance, index number of the atom, or index of the image</p>
</dd>
<dt>else:</dt><dd><p>frac_coords, dists, inds, image</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>if zip_results</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere_py">
<span class="sig-name descname"><span class="pre">get_points_in_sphere_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1447-L1498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_py" title="Link to this definition"></a></dt>
<dd><p>Find all points within a sphere from the point taking into account
periodic boundary conditions. This includes sites in other periodic
images.</p>
<p>Algorithm:</p>
<ol class="arabic">
<li><p>place sphere of radius r in crystal and determine minimum supercell
(parallelepiped) which would contain a sphere of radius r. for this
we need the projection of a_1 on a unit vector perpendicular
to a_2 & a_3 (i.e. the unit vector in the direction b_1) to
determine how many a_1’s it will take to contain the sphere.</p>
<p>Nxmax = r * length_of_b_1 / (2 Pi)</p>
</li>
<li><p>keep points falling within r.</p></li>
</ol>
<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>frac_points</strong> – All points in the lattice in fractional coordinates.</p></li>
<li><p><strong>center</strong> – Cartesian coordinates of center of sphere.</p></li>
<li><p><strong>r</strong> – radius of sphere.</p></li>
<li><p><strong>zip_results</strong> (<em>bool</em>) – Whether to zip the results together to group by
point, or return the raw frac_coord, dist, index arrays</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>[(frac_coord, dist, index, supercell_image) …] since most of the time, subsequent</dt><dd><p>processing requires the distance, index number of the atom, or index of the image</p>
</dd>
<dt>else:</dt><dd><p>frac_coords, dists, inds, image</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>if zip_results</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_recp_symmetry_operation">
<span class="sig-name descname"><span class="pre">get_recp_symmetry_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1736-L1758"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_recp_symmetry_operation" title="Link to this definition"></a></dt>
<dd><p>Find the symmetric operations of the reciprocal lattice,
to be used for hkl transformations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>symprec</strong> – default is 0.001.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions">
<span class="sig-name descname"><span class="pre">get_vector_along_lattice_directions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L232-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions" title="Link to this definition"></a></dt>
<dd><p>Get the coordinates along lattice directions given Cartesian coordinates.</p>
<p>Note, this is different than a projection of the Cartesian vector along the
lattice parameters. It is simply the fractional coordinates multiplied by the
lattice vector magnitudes.</p>
<p>For example, this method is helpful when analyzing the dipole moment (in
units of electron Angstroms) of a ferroelectric crystal. See the <cite>Polarization</cite>
class in <cite>pymatgen.analysis.ferroelectricity.polarization</cite>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>cart_coords</strong> (<em>3x1 array</em>) – Cartesian coords.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Lattice coordinates.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_wigner_seitz_cell">
<span class="sig-name descname"><span class="pre">get_wigner_seitz_cell</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1298-L1319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_wigner_seitz_cell" title="Link to this definition"></a></dt>
<dd><p>Get the Wigner-Seitz cell for the given lattice.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A list of list of coordinates.
Each element in the list is a “facet” of the boundary of the
Wigner Seitz cell. For instance, a list of four coordinates will
represent a square facet.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.hexagonal">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L349-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.hexagonal" title="Link to this definition"></a></dt>
<dd><p>Convenience constructor for a hexagonal lattice.</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>a</strong> (<em>float</em>) – <em>a</em> lattice parameter of the hexagonal cell.</p></li>
<li><p><strong>c</strong> (<em>float</em>) – <em>c</em> lattice parameter of the hexagonal cell.</p></li>
<li><p><strong>pbc</strong> (<em>tuple</em>) – a tuple defining the periodic boundary conditions along the three
axis of the lattice. If None periodic in all directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Hexagonal lattice of dimensions (a x a x c).</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.inv_matrix">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.inv_matrix" title="Link to this definition"></a></dt>
<dd><p>Inverse of lattice matrix.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.is_3d_periodic">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_3d_periodic" title="Link to this definition"></a></dt>
<dd><p>True if the Lattice is periodic in all directions.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.is_hexagonal">
<span class="sig-name descname"><span class="pre">is_hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hex_angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hex_length_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1628-L1655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_hexagonal" title="Link 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"><ul class="simple">
<li><p><strong>hex_angle_tol</strong> – Angle tolerance</p></li>
<li><p><strong>hex_length_tol</strong> – Length tolerance.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Whether lattice corresponds to hexagonal lattice.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.is_orthogonal">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_orthogonal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_orthogonal" title="Link to this definition"></a></dt>
<dd><p>Whether all angles are 90 degrees.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lengths">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lengths</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lengths" title="Link to this definition"></a></dt>
<dd><p>Lattice lengths.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The lengths (a, b, c) of the lattice.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lll_inverse">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_inverse" title="Link to this definition"></a></dt>
<dd><p>Inverse of self.lll_mapping.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lll_mapping">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_mapping</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_mapping" title="Link to this definition"></a></dt>
<dd><p>The mapping between the LLL reduced lattice and the original lattice.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lll_matrix">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_matrix" title="Link to this definition"></a></dt>
<dd><p>The matrix for LLL reduction.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.matrix">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.matrix" title="Link to this definition"></a></dt>
<dd><p>Copy of matrix representing the Lattice.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.metric_tensor">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.metric_tensor" title="Link to this definition"></a></dt>
<dd><p>The metric tensor of the lattice.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.monoclinic">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monoclinic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L323-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.monoclinic" title="Link to this definition"></a></dt>
<dd><p>Convenience constructor for a monoclinic lattice.</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>a</strong> (<em>float</em>) – <em>a</em> lattice parameter of the monoclinic cell.</p></li>
<li><p><strong>b</strong> (<em>float</em>) – <em>b</em> lattice parameter of the monoclinic cell.</p></li>
<li><p><strong>c</strong> (<em>float</em>) – <em>c</em> lattice parameter of the monoclinic cell.</p></li>
<li><p><strong>beta</strong> (<em>float</em>) – <em>beta</em> angle between lattice vectors b and c in
degrees.</p></li>
<li><p><strong>pbc</strong> (<em>tuple</em>) – a tuple defining the periodic boundary conditions along the three
axis of the lattice. If None periodic in all directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Monoclinic lattice of dimensions (a x b x c) with non</dt><dd><p>right-angle beta between lattice vectors a and c.</p>
</dd>
</dl>
</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.norm">
<span class="sig-name descname"><span class="pre">norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1366-L1379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.norm" title="Link to this definition"></a></dt>
<dd><p>Compute the norm of vector(s).</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>coords</strong> – Array-like object with the coordinates.</p></li>
<li><p><strong>frac_coords</strong> – Boolean stating whether the vector corresponds to fractional or
Cartesian coordinates.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>one-dimensional <cite>numpy</cite> array.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.orthorhombic">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orthorhombic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L301-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.orthorhombic" title="Link to this definition"></a></dt>
<dd><p>Convenience constructor for an orthorhombic lattice.</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>a</strong> (<em>float</em>) – <em>a</em> lattice parameter of the orthorhombic cell.</p></li>
<li><p><strong>b</strong> (<em>float</em>) – <em>b</em> lattice parameter of the orthorhombic cell.</p></li>
<li><p><strong>c</strong> (<em>float</em>) – <em>c</em> lattice parameter of the orthorhombic cell.</p></li>
<li><p><strong>pbc</strong> (<em>tuple</em>) – a tuple defining the periodic boundary conditions along the three
axis of the lattice. If None periodic in all directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Orthorhombic lattice of dimensions (a x b x c).</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.parameters">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.parameters" title="Link to this definition"></a></dt>
<dd><p>6-tuple of floats (a, b, c, alpha, beta, gamma).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.params_dict">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.params_dict" title="Link to this definition"></a></dt>
<dd><p>Dictionary of lattice parameters.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.pbc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.pbc" title="Link to this definition"></a></dt>
<dd><p>Tuple defining the periodicity of the Lattice.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.reciprocal_lattice">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice" title="Link to this definition"></a></dt>
<dd><p>The reciprocal lattice. Note that this is the standard
reciprocal lattice used for solid state physics with a factor of 2 *
pi. If you are looking for the crystallographic reciprocal lattice,
use the reciprocal_lattice_crystallographic property.
The property is lazily generated for efficiency.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice_crystallographic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic" title="Link to this definition"></a></dt>
<dd><p>The <em>crystallographic</em> reciprocal lattice, i.e. no factor of 2 * pi.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.rhombohedral">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rhombohedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L364-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.rhombohedral" title="Link to this definition"></a></dt>
<dd><p>Convenience constructor for a rhombohedral lattice.</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>a</strong> (<em>float</em>) – <em>a</em> lattice parameter of the rhombohedral cell.</p></li>
<li><p><strong>alpha</strong> (<em>float</em>) – Angle for the rhombohedral lattice in degrees.</p></li>
<li><p><strong>pbc</strong> (<em>tuple</em>) – a tuple defining the periodic boundary conditions along the three
axis of the lattice. If None periodic in all directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Rhombohedral lattice of dimensions (a x a x a).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.scale">
<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1276-L1296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.scale" title="Link to this definition"></a></dt>
<dd><p>Return a new Lattice with volume new_volume by performing a
scaling of the lattice vectors so that length proportions and angles
are preserved.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>new_volume</strong> – New volume to scale to.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>New lattice with desired volume.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.selling_dist">
<span class="sig-name descname"><span class="pre">selling_dist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L640-L901"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_dist" title="Link to this definition"></a></dt>
<dd><p>Get the minimum Selling distance between two lattices.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.selling_vector">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selling_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_vector" title="Link to this definition"></a></dt>
<dd><p>The (1,6) array of Selling Scalars.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.tetragonal">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tetragonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L281-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.tetragonal" title="Link to this definition"></a></dt>
<dd><p>Convenience constructor for a tetragonal lattice.</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>a</strong> (<em>float</em>) – <em>a</em> lattice parameter of the tetragonal cell.</p></li>
<li><p><strong>c</strong> (<em>float</em>) – <em>c</em> lattice parameter of the tetragonal cell.</p></li>
<li><p><strong>pbc</strong> (<em>tuple</em>) – The periodic boundary conditions along the three
axis of the lattice. If None periodic in all directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Tetragonal lattice of dimensions (a x a x c).</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.volume">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.volume" title="Link to this definition"></a></dt>
<dd><p>Volume of the unit cell in Angstrom^3.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.lattice.find_neighbors">
<span class="sig-name descname"><span class="pre">find_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ny</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1989-L2010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.find_neighbors" title="Link to this definition"></a></dt>
<dd><p>Given a cube index, find the neighbor cube indices.</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>label</strong> – (array) (n,) or (n x 3) indice array</p></li>
<li><p><strong>nx</strong> – (int) number of cells in y direction</p></li>
<li><p><strong>ny</strong> – (int) number of cells in y direction</p></li>
<li><p><strong>nz</strong> – (int) number of cells in z direction</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Neighbor cell indices.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.lattice.get_integer_index">
<span class="sig-name descname"><span class="pre">get_integer_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1761-L1813"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_integer_index" title="Link to this definition"></a></dt>
<dd><p>Attempt to convert a vector of floats to whole numbers.</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>miller_index</strong> (<em>MillerIndex</em>) – Miller index.</p></li>
<li><p><strong>round_dp</strong> (<em>int</em><em>, </em><em>optional</em>) – The number of decimal places to round the
miller index to.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to print warnings.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The Miller index.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>MillerIndex</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.lattice.get_points_in_spheres">
<span class="sig-name descname"><span class="pre">get_points_in_spheres</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/lattice.py#L1816-L1946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_points_in_spheres" title="Link to this definition"></a></dt>
<dd><p>For each point in <cite>center_coords</cite>, get all the neighboring points
in <cite>all_coords</cite> that are within the cutoff radius <cite>r</cite>.</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>all_coords</strong> – (list of Cartesian coordinates) all available points</p></li>
<li><p><strong>center_coords</strong> – (list of Cartesian coordinates) all centering points</p></li>
<li><p><strong>r</strong> – (float) cutoff radius</p></li>
<li><p><strong>pbc</strong> – (bool or a list of bool) whether to set periodic boundaries</p></li>
<li><p><strong>numerical_tol</strong> – (float) numerical tolerance</p></li>
<li><p><strong>lattice</strong> – (Lattice) lattice to consider when PBC is enabled</p></li>
<li><p><strong>return_fcoords</strong> – (bool) whether to return fractional coords when pbc is set.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List[List[Tuple[coords, distance, index, image]]]</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.libxcfunc">
<span id="pymatgen-core-libxcfunc-module"></span><h2>pymatgen.core.libxcfunc module<a class="headerlink" href="#module-pymatgen.core.libxcfunc" title="Link to this heading"></a></h2>
<p>Enumerator with the libxc identifiers.
This is a low level object, client code should not interact with LibxcFunc directly
but use the API provided by the Xcfunc object defined in core.xcfunc.py.
Part of this module is automatically generated so be careful when refactoring stuff.
Use the script ~pymatgen/dev_scripts/regen_libxcfunc.py to regenerate the enum values.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LibxcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</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/v2025.1.24/src/pymatgen/core/libxcfunc.py#L34-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enumerator with the identifiers. This object is used by Xcfunc
declared in xcfunc.py to create an internal representation of the XC functional.
This is a low level object, client code should not interact with LibxcFunc directly
but use the API provided by Xcfunc.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>_num</strong> – Number for the xc.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_AM05">
<span class="sig-name descname"><span class="pre">GGA_C_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">135</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_AM05" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_APBE">
<span class="sig-name descname"><span class="pre">GGA_C_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">186</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_APBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_BGCP">
<span class="sig-name descname"><span class="pre">GGA_C_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">39</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_BGCP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_FT97">
<span class="sig-name descname"><span class="pre">GGA_C_FT97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">88</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_FT97" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_GAM">
<span class="sig-name descname"><span class="pre">GGA_C_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">33</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_GAM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_HCTH_A">
<span class="sig-name descname"><span class="pre">GGA_C_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">97</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_HCTH_A" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LM">
<span class="sig-name descname"><span class="pre">GGA_C_LM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">137</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LYP">
<span class="sig-name descname"><span class="pre">GGA_C_LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">131</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12">
<span class="sig-name descname"><span class="pre">GGA_C_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">80</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12_SX">
<span class="sig-name descname"><span class="pre">GGA_C_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">79</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12_SX" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OPTC">
<span class="sig-name descname"><span class="pre">GGA_C_OPTC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">200</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OPTC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_B88">
<span class="sig-name descname"><span class="pre">GGA_C_OP_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">87</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_B88" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_G96">
<span class="sig-name descname"><span class="pre">GGA_C_OP_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">85</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_G96" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PBE">
<span class="sig-name descname"><span class="pre">GGA_C_OP_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">86</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PW91">
<span class="sig-name descname"><span class="pre">GGA_C_OP_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">262</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PW91" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_XALPHA">
<span class="sig-name descname"><span class="pre">GGA_C_OP_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">84</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_XALPHA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_P86">
<span class="sig-name descname"><span class="pre">GGA_C_P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">132</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_P86" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE">
<span class="sig-name descname"><span class="pre">GGA_C_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">130</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEFE">
<span class="sig-name descname"><span class="pre">GGA_C_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">258</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEFE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEINT">
<span class="sig-name descname"><span class="pre">GGA_C_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">62</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEINT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBELOC">
<span class="sig-name descname"><span class="pre">GGA_C_PBELOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">246</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBELOC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_JRGX">
<span class="sig-name descname"><span class="pre">GGA_C_PBE_JRGX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">138</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_JRGX" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_SOL">
<span class="sig-name descname"><span class="pre">GGA_C_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">133</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_SOL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PW91">
<span class="sig-name descname"><span class="pre">GGA_C_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">134</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PW91" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_Q2D">
<span class="sig-name descname"><span class="pre">GGA_C_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">47</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_Q2D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REGTPSS">
<span class="sig-name descname"><span class="pre">GGA_C_REGTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">83</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REGTPSS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REVTCA">
<span class="sig-name descname"><span class="pre">GGA_C_REVTCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">99</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REVTCA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_RGE2">
<span class="sig-name descname"><span class="pre">GGA_C_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">143</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_RGE2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11">
<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">152</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11_X">
<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">159</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11_X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SPBE">
<span class="sig-name descname"><span class="pre">GGA_C_SPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">89</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SPBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_TCA">
<span class="sig-name descname"><span class="pre">GGA_C_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_TCA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI">
<span class="sig-name descname"><span class="pre">GGA_C_WI</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">148</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI0">
<span class="sig-name descname"><span class="pre">GGA_C_WI0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">153</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI0" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WL">
<span class="sig-name descname"><span class="pre">GGA_C_WL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">147</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_XPBE">
<span class="sig-name descname"><span class="pre">GGA_C_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">136</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_XPBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBEINT">
<span class="sig-name descname"><span class="pre">GGA_C_ZPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">61</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBEINT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBESOL">
<span class="sig-name descname"><span class="pre">GGA_C_ZPBESOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">63</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBESOL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP1">
<span class="sig-name descname"><span class="pre">GGA_K_ABSP1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">506</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP2">
<span class="sig-name descname"><span class="pre">GGA_K_ABSP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">507</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBE">
<span class="sig-name descname"><span class="pre">GGA_K_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">185</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBEINT">
<span class="sig-name descname"><span class="pre">GGA_K_APBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">54</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBEINT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_BALTIN">
<span class="sig-name descname"><span class="pre">GGA_K_BALTIN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">504</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_BALTIN" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_DK">
<span class="sig-name descname"><span class="pre">GGA_K_DK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">516</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_DK" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ERNZERHOF">
<span class="sig-name descname"><span class="pre">GGA_K_ERNZERHOF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">520</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ERNZERHOF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_B88">
<span class="sig-name descname"><span class="pre">GGA_K_FR_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">514</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_B88" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_PW86">
<span class="sig-name descname"><span class="pre">GGA_K_FR_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">515</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_PW86" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GE2">
<span class="sig-name descname"><span class="pre">GGA_K_GE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">501</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GE2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GOLDEN">
<span class="sig-name descname"><span class="pre">GGA_K_GOLDEN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">502</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GOLDEN" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GP85">
<span class="sig-name descname"><span class="pre">GGA_K_GP85</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">510</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GP85" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GR">
<span class="sig-name descname"><span class="pre">GGA_K_GR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">508</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GR" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LC94">
<span class="sig-name descname"><span class="pre">GGA_K_LC94</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">521</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LC94" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LIEB">
<span class="sig-name descname"><span class="pre">GGA_K_LIEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">505</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LIEB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LLP">
<span class="sig-name descname"><span class="pre">GGA_K_LLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">522</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LLP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LUDENA">
<span class="sig-name descname"><span class="pre">GGA_K_LUDENA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">509</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LUDENA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_MEYER">
<span class="sig-name descname"><span class="pre">GGA_K_MEYER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">57</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_MEYER" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL1">
<span class="sig-name descname"><span class="pre">GGA_K_OL1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">512</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL2">
<span class="sig-name descname"><span class="pre">GGA_K_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">513</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PEARSON">
<span class="sig-name descname"><span class="pre">GGA_K_PEARSON</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">511</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PEARSON" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PERDEW">
<span class="sig-name descname"><span class="pre">GGA_K_PERDEW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">517</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PERDEW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBE">
<span class="sig-name descname"><span class="pre">GGA_K_REVAPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">55</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBEINT">
<span class="sig-name descname"><span class="pre">GGA_K_REVAPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">53</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBEINT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TFVW">
<span class="sig-name descname"><span class="pre">GGA_K_TFVW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">52</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TFVW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_THAKKAR">
<span class="sig-name descname"><span class="pre">GGA_K_THAKKAR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">523</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_THAKKAR" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW1">
<span class="sig-name descname"><span class="pre">GGA_K_TW1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">187</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW2">
<span class="sig-name descname"><span class="pre">GGA_K_TW2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">188</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW3">
<span class="sig-name descname"><span class="pre">GGA_K_TW3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">189</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW3" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW4">
<span class="sig-name descname"><span class="pre">GGA_K_TW4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">190</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW4" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VJKS">
<span class="sig-name descname"><span class="pre">GGA_K_VJKS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">519</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VJKS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VSK">
<span class="sig-name descname"><span class="pre">GGA_K_VSK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">518</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VSK" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VW">
<span class="sig-name descname"><span class="pre">GGA_K_VW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">500</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_YT65">
<span class="sig-name descname"><span class="pre">GGA_K_YT65</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">503</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_YT65" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_D">
<span class="sig-name descname"><span class="pre">GGA_XC_B97_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">170</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_GGA1">
<span class="sig-name descname"><span class="pre">GGA_XC_B97_GGA1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">96</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_GGA1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_EDF1">
<span class="sig-name descname"><span class="pre">GGA_XC_EDF1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">165</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_EDF1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_120">
<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_120</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">162</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_120" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_147">
<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_147</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">163</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_147" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407">
<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">164</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407P">
<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">93</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407P" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_93">
<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">161</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_93" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P14">
<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P14</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">95</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P14" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P76">
<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P76</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">94</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P76" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_KT2">
<span class="sig-name descname"><span class="pre">GGA_XC_KT2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">146</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_KT2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP">
<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">194</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP2">
<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">195</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MPWLYP1W">
<span class="sig-name descname"><span class="pre">GGA_XC_MPWLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">174</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MPWLYP1W" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OBLYP_D">
<span class="sig-name descname"><span class="pre">GGA_XC_OBLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">67</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OBLYP_D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPBE_D">
<span class="sig-name descname"><span class="pre">GGA_XC_OPBE_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">65</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPBE_D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPWLYP_D">
<span class="sig-name descname"><span class="pre">GGA_XC_OPWLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">66</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPWLYP_D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBE1W">
<span class="sig-name descname"><span class="pre">GGA_XC_PBE1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">173</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBE1W" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBELYP1W">
<span class="sig-name descname"><span class="pre">GGA_XC_PBELYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">175</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBELYP1W" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH1">
<span class="sig-name descname"><span class="pre">GGA_XC_TH1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">154</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH2">
<span class="sig-name descname"><span class="pre">GGA_XC_TH2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">155</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH3">
<span class="sig-name descname"><span class="pre">GGA_XC_TH3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">156</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH3" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH4">
<span class="sig-name descname"><span class="pre">GGA_XC_TH4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">157</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH4" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FC">
<span class="sig-name descname"><span class="pre">GGA_XC_TH_FC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">197</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCFO">
<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCFO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">198</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCFO" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCO">
<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">199</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCO" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FL">
<span class="sig-name descname"><span class="pre">GGA_XC_TH_FL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">196</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_VV10">
<span class="sig-name descname"><span class="pre">GGA_XC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">255</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_VV10" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_XLYP">
<span class="sig-name descname"><span class="pre">GGA_XC_XLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">166</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_XLYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86">
<span class="sig-name descname"><span class="pre">GGA_X_2D_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">128</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC">
<span class="sig-name descname"><span class="pre">GGA_X_2D_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">124</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88">
<span class="sig-name descname"><span class="pre">GGA_X_2D_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">127</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE">
<span class="sig-name descname"><span class="pre">GGA_X_2D_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">129</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY">
<span class="sig-name descname"><span class="pre">GGA_X_AIRY</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">192</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13">
<span class="sig-name descname"><span class="pre">GGA_X_AK13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">56</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05">
<span class="sig-name descname"><span class="pre">GGA_X_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">120</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE">
<span class="sig-name descname"><span class="pre">GGA_X_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">184</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86">
<span class="sig-name descname"><span class="pre">GGA_X_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">103</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC">
<span class="sig-name descname"><span class="pre">GGA_X_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">105</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R">
<span class="sig-name descname"><span class="pre">GGA_X_B86_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">41</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B88">
<span class="sig-name descname"><span class="pre">GGA_X_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">106</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B88" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BAYESIAN">
<span class="sig-name descname"><span class="pre">GGA_X_BAYESIAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">125</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BAYESIAN" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BGCP">
<span class="sig-name descname"><span class="pre">GGA_X_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">38</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BGCP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BPCCAC">
<span class="sig-name descname"><span class="pre">GGA_X_BPCCAC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">98</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BPCCAC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_C09X">
<span class="sig-name descname"><span class="pre">GGA_X_C09X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">158</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_C09X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_CAP">
<span class="sig-name descname"><span class="pre">GGA_X_CAP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">270</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_CAP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R1">
<span class="sig-name descname"><span class="pre">GGA_X_DK87_R1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">111</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R2">
<span class="sig-name descname"><span class="pre">GGA_X_DK87_R2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">112</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_EV93">
<span class="sig-name descname"><span class="pre">GGA_X_EV93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">35</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_EV93" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_A">
<span class="sig-name descname"><span class="pre">GGA_X_FT97_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">114</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_A" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_B">
<span class="sig-name descname"><span class="pre">GGA_X_FT97_B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">115</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_B" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96">
<span class="sig-name descname"><span class="pre">GGA_X_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">107</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM">
<span class="sig-name descname"><span class="pre">GGA_X_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">32</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A">
<span class="sig-name descname"><span class="pre">GGA_X_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">34</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN">
<span class="sig-name descname"><span class="pre">GGA_X_HERMAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">104</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88">
<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">527</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2">
<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88_V2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">46</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X">
<span class="sig-name descname"><span class="pre">GGA_X_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">528</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE">
<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">525</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL">
<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">526</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS">
<span class="sig-name descname"><span class="pre">GGA_X_HTBS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">191</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH">
<span class="sig-name descname"><span class="pre">GGA_X_ITYH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">529</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1">
<span class="sig-name descname"><span class="pre">GGA_X_KT1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">145</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG">
<span class="sig-name descname"><span class="pre">GGA_X_LAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">193</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N">
<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_CH_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">44</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N">
<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_LO_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">45</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N">
<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_OC2_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">40</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB">
<span class="sig-name descname"><span class="pre">GGA_X_LB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">160</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM">
<span class="sig-name descname"><span class="pre">GGA_X_LBM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">182</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93">
<span class="sig-name descname"><span class="pre">GGA_X_LG93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">113</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86">
<span class="sig-name descname"><span class="pre">GGA_X_LV_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">58</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MB88">
<span class="sig-name descname"><span class="pre">GGA_X_MB88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">149</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MB88" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPBE">
<span class="sig-name descname"><span class="pre">GGA_X_MPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">122</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPW91">
<span class="sig-name descname"><span class="pre">GGA_X_MPW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">119</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPW91" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_N12">
<span class="sig-name descname"><span class="pre">GGA_X_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">82</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_N12" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OL2">
<span class="sig-name descname"><span class="pre">GGA_X_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">183</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OL2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTB88_VDW">
<span class="sig-name descname"><span class="pre">GGA_X_OPTB88_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">139</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTB88_VDW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTPBE_VDW">
<span class="sig-name descname"><span class="pre">GGA_X_OPTPBE_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">141</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTPBE_VDW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTX">
<span class="sig-name descname"><span class="pre">GGA_X_OPTX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">110</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTX" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE">
<span class="sig-name descname"><span class="pre">GGA_X_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">101</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEA">
<span class="sig-name descname"><span class="pre">GGA_X_PBEA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">121</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEFE">
<span class="sig-name descname"><span class="pre">GGA_X_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">265</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEFE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT">
<span class="sig-name descname"><span class="pre">GGA_X_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">60</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW">
<span class="sig-name descname"><span class="pre">GGA_X_PBEK1_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">140</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR">
<span class="sig-name descname"><span class="pre">GGA_X_PBE_JSJR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">126</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL">
<span class="sig-name descname"><span class="pre">GGA_X_PBE_MOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">49</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R">
<span class="sig-name descname"><span class="pre">GGA_X_PBE_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">102</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL">
<span class="sig-name descname"><span class="pre">GGA_X_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">116</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA">
<span class="sig-name descname"><span class="pre">GGA_X_PBE_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">59</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86">
<span class="sig-name descname"><span class="pre">GGA_X_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">108</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91">
<span class="sig-name descname"><span class="pre">GGA_X_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">109</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D">
<span class="sig-name descname"><span class="pre">GGA_X_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">48</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2">
<span class="sig-name descname"><span class="pre">GGA_X_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">142</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE">
<span class="sig-name descname"><span class="pre">GGA_X_RPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">117</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86">
<span class="sig-name descname"><span class="pre">GGA_X_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">144</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT">
<span class="sig-name descname"><span class="pre">GGA_X_SFAT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">530</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA">
<span class="sig-name descname"><span class="pre">GGA_X_SOGGA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">150</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11">
<span class="sig-name descname"><span class="pre">GGA_X_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">151</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB">
<span class="sig-name descname"><span class="pre">GGA_X_SSB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">91</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D">
<span class="sig-name descname"><span class="pre">GGA_X_SSB_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">92</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW">
<span class="sig-name descname"><span class="pre">GGA_X_SSB_SW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">90</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE">
<span class="sig-name descname"><span class="pre">GGA_X_VMT84_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">68</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE">
<span class="sig-name descname"><span class="pre">GGA_X_VMT84_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">69</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE">
<span class="sig-name descname"><span class="pre">GGA_X_VMT_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE">
<span class="sig-name descname"><span class="pre">GGA_X_VMT_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">71</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC">
<span class="sig-name descname"><span class="pre">GGA_X_WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">118</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH">
<span class="sig-name descname"><span class="pre">GGA_X_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">524</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE">
<span class="sig-name descname"><span class="pre">GGA_X_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">123</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">416</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">417</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">412</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">402</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP5</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">475</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYPs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">459</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">403</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">401</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">407</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">408</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">266</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">410</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">414</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">413</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">435</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">436</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">470</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">455</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">433</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAP0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">477</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_EDF2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">476</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">431</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">432</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">429</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">430</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">472</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE03</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">427</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">428</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">468</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">467</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">469</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">473</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">465</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MB3LYP_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">437</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">419</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">415</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPWLYP1M</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">453</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_O3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">404</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBE0_13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">456</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">406</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_REVB3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">454</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">420</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">421</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">422</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">423</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">424</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">425</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_TUNED_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">434</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">463</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">464</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">471</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">466</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_X3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">411</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">405</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW">
<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">418</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX">
<span class="sig-name descname"><span class="pre">HYB_GGA_X_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">81</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X">
<span class="sig-name descname"><span class="pre">HYB_GGA_X_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">426</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">441</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B88B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">440</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_BB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">443</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">438</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">439</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">449</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">450</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">444</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">460</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">461</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">462</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPW1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">445</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPWB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">446</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW6B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">451</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">442</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PWB6K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">452</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_REVTPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">458</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_TPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">457</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_WB97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">531</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_X1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">447</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K">
<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_XB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">448</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF">
<span class="sig-name descname"><span class="pre">HYB_MGGA_X_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">36</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX">
<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">248</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15">
<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">268</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H">
<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MS2H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">224</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH">
<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MVSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">474</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0">
<span class="sig-name descname"><span class="pre">HYB_MGGA_X_SCAN0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">264</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_CSC">
<span class="sig-name descname"><span class="pre">LDA_C_1D_CSC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">18</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_CSC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_LOOS">
<span class="sig-name descname"><span class="pre">LDA_C_1D_LOOS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">26</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_LOOS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_AMGB">
<span class="sig-name descname"><span class="pre">LDA_C_2D_AMGB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_AMGB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_PRM">
<span class="sig-name descname"><span class="pre">LDA_C_2D_PRM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">16</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_PRM" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GL">
<span class="sig-name descname"><span class="pre">LDA_C_GL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GOMBAS">
<span class="sig-name descname"><span class="pre">LDA_C_GOMBAS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">24</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GOMBAS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_HL">
<span class="sig-name descname"><span class="pre">LDA_C_HL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_HL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML1">
<span class="sig-name descname"><span class="pre">LDA_C_ML1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">22</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML2">
<span class="sig-name descname"><span class="pre">LDA_C_ML2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">23</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW">
<span class="sig-name descname"><span class="pre">LDA_C_OB_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ">
<span class="sig-name descname"><span class="pre">LDA_C_OB_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW">
<span class="sig-name descname"><span class="pre">LDA_C_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD">
<span class="sig-name descname"><span class="pre">LDA_C_PW_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA">
<span class="sig-name descname"><span class="pre">LDA_C_PW_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">25</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ">
<span class="sig-name descname"><span class="pre">LDA_C_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD">
<span class="sig-name descname"><span class="pre">LDA_C_PZ_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04">
<span class="sig-name descname"><span class="pre">LDA_C_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">27</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA">
<span class="sig-name descname"><span class="pre">LDA_C_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN">
<span class="sig-name descname"><span class="pre">LDA_C_VWN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1">
<span class="sig-name descname"><span class="pre">LDA_C_VWN_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">28</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2">
<span class="sig-name descname"><span class="pre">LDA_C_VWN_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">29</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3">
<span class="sig-name descname"><span class="pre">LDA_C_VWN_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">30</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4">
<span class="sig-name descname"><span class="pre">LDA_C_VWN_4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">31</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA">
<span class="sig-name descname"><span class="pre">LDA_C_VWN_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER">
<span class="sig-name descname"><span class="pre">LDA_C_WIGNER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA">
<span class="sig-name descname"><span class="pre">LDA_C_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH">
<span class="sig-name descname"><span class="pre">LDA_C_vBH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">17</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP">
<span class="sig-name descname"><span class="pre">LDA_K_LP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">51</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF">
<span class="sig-name descname"><span class="pre">LDA_K_TF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_X">
<span class="sig-name descname"><span class="pre">LDA_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT">
<span class="sig-name descname"><span class="pre">LDA_XC_KSDT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">259</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93">
<span class="sig-name descname"><span class="pre">LDA_XC_TETER93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP">
<span class="sig-name descname"><span class="pre">LDA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">43</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D">
<span class="sig-name descname"><span class="pre">LDA_X_1D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">21</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D">
<span class="sig-name descname"><span class="pre">LDA_X_2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">19</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95">
<span class="sig-name descname"><span class="pre">MGGA_C_BC95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">240</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06">
<span class="sig-name descname"><span class="pre">MGGA_C_CC06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">229</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS">
<span class="sig-name descname"><span class="pre">MGGA_C_CS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">72</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF">
<span class="sig-name descname"><span class="pre">MGGA_C_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">37</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05">
<span class="sig-name descname"><span class="pre">MGGA_C_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">237</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X">
<span class="sig-name descname"><span class="pre">MGGA_C_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">238</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06">
<span class="sig-name descname"><span class="pre">MGGA_C_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">235</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X">
<span class="sig-name descname"><span class="pre">MGGA_C_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">236</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF">
<span class="sig-name descname"><span class="pre">MGGA_C_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">234</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L">
<span class="sig-name descname"><span class="pre">MGGA_C_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">233</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX">
<span class="sig-name descname"><span class="pre">MGGA_C_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">78</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO">
<span class="sig-name descname"><span class="pre">MGGA_C_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">77</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11">
<span class="sig-name descname"><span class="pre">MGGA_C_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">76</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L">
<span class="sig-name descname"><span class="pre">MGGA_C_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">75</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L">
<span class="sig-name descname"><span class="pre">MGGA_C_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">74</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX">
<span class="sig-name descname"><span class="pre">MGGA_C_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">73</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15">
<span class="sig-name descname"><span class="pre">MGGA_C_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">269</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L">
<span class="sig-name descname"><span class="pre">MGGA_C_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">261</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB">
<span class="sig-name descname"><span class="pre">MGGA_C_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">239</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS">
<span class="sig-name descname"><span class="pre">MGGA_C_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">241</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN">
<span class="sig-name descname"><span class="pre">MGGA_C_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">267</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS">
<span class="sig-name descname"><span class="pre">MGGA_C_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">231</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC">
<span class="sig-name descname"><span class="pre">MGGA_C_TPSSLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">247</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC">
<span class="sig-name descname"><span class="pre">MGGA_C_VSXC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">232</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V">
<span class="sig-name descname"><span class="pre">MGGA_XC_B97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">254</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D">
<span class="sig-name descname"><span class="pre">MGGA_XC_OTPSS_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">64</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W">
<span class="sig-name descname"><span class="pre">MGGA_XC_TPSSLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">242</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP">
<span class="sig-name descname"><span class="pre">MGGA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">42</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07">
<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">210</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10">
<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07_PRP10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">211</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06">
<span class="sig-name descname"><span class="pre">MGGA_X_BJ06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">207</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC">
<span class="sig-name descname"><span class="pre">MGGA_X_BLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">244</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89">
<span class="sig-name descname"><span class="pre">MGGA_X_BR89</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">206</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4">
<span class="sig-name descname"><span class="pre">MGGA_X_GVT4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">204</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA">
<span class="sig-name descname"><span class="pre">MGGA_X_LTA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">201</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05">
<span class="sig-name descname"><span class="pre">MGGA_X_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">214</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X">
<span class="sig-name descname"><span class="pre">MGGA_X_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">215</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06">
<span class="sig-name descname"><span class="pre">MGGA_X_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">217</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X">
<span class="sig-name descname"><span class="pre">MGGA_X_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">218</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF">
<span class="sig-name descname"><span class="pre">MGGA_X_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">216</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L">
<span class="sig-name descname"><span class="pre">MGGA_X_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">203</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX">
<span class="sig-name descname"><span class="pre">MGGA_X_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">219</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO">
<span class="sig-name descname"><span class="pre">MGGA_X_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">220</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11">
<span class="sig-name descname"><span class="pre">MGGA_X_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">225</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L">
<span class="sig-name descname"><span class="pre">MGGA_X_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">226</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF">
<span class="sig-name descname"><span class="pre">MGGA_X_MBEEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">249</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW">
<span class="sig-name descname"><span class="pre">MGGA_X_MBEEFVDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">250</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00">
<span class="sig-name descname"><span class="pre">MGGA_X_MK00</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">230</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B">
<span class="sig-name descname"><span class="pre">MGGA_X_MK00B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">243</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L">
<span class="sig-name descname"><span class="pre">MGGA_X_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">227</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L">
<span class="sig-name descname"><span class="pre">MGGA_X_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">260</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS">
<span class="sig-name descname"><span class="pre">MGGA_X_MODTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">245</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0">
<span class="sig-name descname"><span class="pre">MGGA_X_MS0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">221</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1">
<span class="sig-name descname"><span class="pre">MGGA_X_MS1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">222</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2">
<span class="sig-name descname"><span class="pre">MGGA_X_MS2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">223</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS">
<span class="sig-name descname"><span class="pre">MGGA_X_MVS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">257</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB">
<span class="sig-name descname"><span class="pre">MGGA_X_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">213</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS">
<span class="sig-name descname"><span class="pre">MGGA_X_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">212</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09">
<span class="sig-name descname"><span class="pre">MGGA_X_RPP09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">209</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN">
<span class="sig-name descname"><span class="pre">MGGA_X_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">263</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH">
<span class="sig-name descname"><span class="pre">MGGA_X_TAU_HCTH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">205</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09">
<span class="sig-name descname"><span class="pre">MGGA_X_TB09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">208</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS">
<span class="sig-name descname"><span class="pre">MGGA_X_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">202</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.all_families">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_families</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py#L423-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_families" title="Link to this definition"></a></dt>
<dd><p>List of strings with the libxc families.
Note that XC_FAMILY if removed from the string e.g. XC_FAMILY_LDA becomes LDA.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.all_kinds">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_kinds</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py#L430-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_kinds" title="Link to this definition"></a></dt>
<dd><p>List of strings with the libxc kinds.
Also in this case, the string is obtained by remove the <a href="#id12"><span class="problematic" id="id13">XC_</span></a> prefix.
XC_CORRELATION –> CORRELATION.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py#L488-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.as_dict" title="Link to this definition"></a></dt>
<dd><p>Serialize to MSONable dict representation,
e.g. to write to disk as JSON.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py#L498-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.from_dict" title="Link to this definition"></a></dt>
<dd><p>Deserialize from MSONable dict representation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.info_dict">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">info_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.info_dict" title="Link to this definition"></a></dt>
<dd><p>Dictionary with metadata. see libxc_docs.json.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_c_kind">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_c_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_c_kind" title="Link to this definition"></a></dt>
<dd><p>True if this is a correlation-only functional.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_gga_family">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_gga_family" title="Link to this definition"></a></dt>
<dd><p>True if this functional belongs to the GGA family.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family" title="Link to this definition"></a></dt>
<dd><p>True if this functional belongs to the hybrid + GGA family.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family" title="Link to this definition"></a></dt>
<dd><p>True if this functional belongs to the hybrid + meta-GGA family.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_k_kind">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_k_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_k_kind" title="Link to this definition"></a></dt>
<dd><p>True if this is a kinetic functional.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_lda_family">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lda_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_lda_family" title="Link to this definition"></a></dt>
<dd><p>True if this functional belongs to the LDA family.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family" title="Link to this definition"></a></dt>
<dd><p>True if this functional belongs to the meta-GGA family.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_x_kind">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_x_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_x_kind" title="Link to this definition"></a></dt>
<dd><p>True if this is an exchange-only functional.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_xc_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind" title="Link to this definition"></a></dt>
<dd><p>True if this is a exchange+correlation functional.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.to_json">
<span class="sig-name descname"><span class="pre">to_json</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py#L503-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.to_json" title="Link to this definition"></a></dt>
<dd><p>Get a JSON string representation of the LibxcFunc.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.molecular_orbitals">
<span id="pymatgen-core-molecular-orbitals-module"></span><h2>pymatgen.core.molecular_orbitals module<a class="headerlink" href="#module-pymatgen.core.molecular_orbitals" title="Link to this heading"></a></h2>
<p>This module implements a MolecularOrbital class to represent band character in
solids. Useful for predicting PDOS character from structural information.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MolecularOrbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/molecular_orbitals.py#L17-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals" title="Link 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>Represents the character of bands in a solid. The input is a chemical
formula, since no structural characteristics are taken into account.</p>
<p>The band character of a crystal emerges from the atomic orbitals of the
constituent ions, hybridization/covalent bonds, and the spin-orbit
interaction (ex: Fe2O3). Right now the orbitals are only built from
the uncharged atomic species. Functionality can be improved by:
1) calculate charged ion orbital energies
2) incorporate the coordination environment to account for covalent bonds</p>
<p>The atomic orbital energies are stored in pymatgen.core.periodic_table.JSON</p>
<p>MOs = MolecularOrbitals(‘SrTiO3’)
MOs.band_edges
# gives {‘HOMO’:[‘O’,’2p’,-0.338381], ‘LUMO’:[‘Ti’,’3d’,-0.17001], ‘metal’:False}</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>formula</strong> (<em>str</em>) – Chemical formula. Must have integer subscripts. Ex: ‘SrTiO3’.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.composition">
<span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.composition" title="Link to this definition"></a></dt>
<dd><p>the composition as a dictionary. Ex: {‘Sr’: 1, ‘Ti’: 1, ‘O’, 3}</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.elements">
<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elements" title="Link to this definition"></a></dt>
<dd><p>the dictionary keys for the composition</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg">
<span class="sig-name descname"><span class="pre">elec_neg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg" title="Link to this definition"></a></dt>
<dd><p>the maximum pairwise electronegativity difference</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.aos">
<span class="sig-name descname"><span class="pre">aos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos" title="Link to this definition"></a></dt>
<dd><p>the constituent atomic orbitals for each element as a dictionary</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges">
<span class="sig-name descname"><span class="pre">band_edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges" title="Link to this definition"></a></dt>
<dd><p>dictionary containing the highest occupied molecular orbital (HOMO),
lowest unoccupied molecular orbital (LUMO), and whether the material is predicted
to be a metal</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list">
<span class="sig-name descname"><span class="pre">aos_as_list</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/molecular_orbitals.py#L69-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list" title="Link to this definition"></a></dt>
<dd><p>The orbitals energies in eV are represented as
[[‘O’, ‘1s’, -18.758245], [‘O’, ‘2s’, -0.871362], [‘O’, ‘2p’, -0.338381]]
Data is obtained from
<a class="reference external" href="https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations">https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations</a>.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A list of atomic orbitals, sorted from lowest to highest energy.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity">
<span class="sig-name descname"><span class="pre">max_electronegativity</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/molecular_orbitals.py#L59-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The maximum pairwise electronegativity difference.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges">
<span class="sig-name descname"><span class="pre">obtain_band_edges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/molecular_orbitals.py#L83-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges" title="Link to this definition"></a></dt>
<dd><p>Fill up the atomic orbitals with available electrons.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>HOMO, LUMO, and whether it’s a metal.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.operations">
<span id="pymatgen-core-operations-module"></span><h2>pymatgen.core.operations module<a class="headerlink" href="#module-pymatgen.core.operations" title="Link to this heading"></a></h2>
<p>This module provides classes that operate on points or vectors in 3D space.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagSymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L505-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><code class="xref py py-class docutils literal notranslate"><span class="pre">SymmOp</span></code></a></p>
<p>Thin wrapper around SymmOp to extend it to support magnetic symmetry by including a time
reversal operator. Magnetic symmetry is similar to conventional crystal symmetry, except
symmetry is reduced by the addition of a time reversal operator which acts on an atom’s magnetic
moment.</p>
<p>Initialize the MagSymmOp from a 4x4 affine transformation matrix and time reversal
operator. In general, this constructor should not be used unless you are transferring
rotations. Use the static constructors instead to generate a SymmOp from proper rotations
and translation.</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>affine_transformation_matrix</strong> (<em>4x4 array</em>) – Representing an
affine transformation.</p></li>
<li><p><strong>time_reversal</strong> (<em>int</em>) – 1 or -1</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance for determining if matrices are equal.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L655-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.as_xyzt_str">
<span class="sig-name descname"><span class="pre">as_xyzt_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L648-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_xyzt_str" title="Link to this definition"></a></dt>
<dd><p>Get a string of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’,
‘-y+1/2, x+1/2, z+1/2, +1’, etc. Only works for integer rotation matrices.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L665-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_dict" title="Link 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>dct</strong> – dict.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>MagneticSymmOp from dict representation.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation_and_time_reversal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L603-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal" title="Link to this definition"></a></dt>
<dd><p>Create a symmetry operation from a rotation matrix, translation
vector and time reversal operator.</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>rotation_matrix</strong> (<em>3x3 array</em>) – Rotation matrix.</p></li>
<li><p><strong>translation_vec</strong> (<em>3x1 array</em>) – Translation vector.</p></li>
<li><p><strong>time_reversal</strong> (<em>int</em>) – Time reversal operator, +1 or -1.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance to determine if rotation matrix is valid.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>MagSymmOp object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_symmop">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L590-L601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_symmop" title="Link to this definition"></a></dt>
<dd><p>Initialize a MagSymmOp from a SymmOp and time reversal operator.</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>symmop</strong> (<a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><em>SymmOp</em></a>) – SymmOp</p></li>
<li><p><strong>time_reversal</strong> (<em>int</em>) – Time reversal operator, +1 or -1.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>MagSymmOp object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_xyzt_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyzt_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyzt_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L627-L646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_xyzt_str" title="Link 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>xyzt_str</strong> (<em>str</em>) – of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’,
‘-2y+1/2, 3x+1/2, z-y+1/2, +1’, etc.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>MagSymmOp object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.operate_magmom">
<span class="sig-name descname"><span class="pre">operate_magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L562-L588"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.operate_magmom" title="Link to this definition"></a></dt>
<dd><p>Apply time reversal operator on the magnetic moment. Note that
magnetic moments transform as axial vectors, not polar vectors.</p>
<p>See ‘Symmetry and magnetic structures’, Rodríguez-Carvajal and
Bourée for a good discussion. DOI: 10.1051/epjconf/20122200010</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>magmom</strong> – Magnetic moment as electronic_structure.core.Magmom</p></li>
<li><p><strong>array-like</strong> (<em>class</em><em> or </em><em>as list</em><em> or </em><em>np</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Magnetic moment after operator applied as Magmom class</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L28-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A symmetry operation in Cartesian space. Consists of a rotation plus a
translation. Implementation is as an affine transformation matrix of rank 4
for efficiency. Read: <a class="reference external" href="https://wikipedia.org/wiki/Affine_transformation">https://wikipedia.org/wiki/Affine_transformation</a>.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.affine_matrix">
<span class="sig-name descname"><span class="pre">affine_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.affine_matrix" title="Link to this definition"></a></dt>
<dd><p>A 4x4 array representing the symmetry operation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>NDArray</p>
</dd>
</dl>
</dd></dl>
<p>Initialize the SymmOp from a 4x4 affine transformation matrix.
In general, this constructor should not be used unless you are
transferring rotations. Use the static constructors instead to
generate a SymmOp from proper rotations and translation.</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>affine_transformation_matrix</strong> (<em>4x4 array</em>) – Representing an
affine transformation.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance for determining if matrices are equal. Defaults to 0.01.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – if matrix is not 4x4.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.apply_rotation_only">
<span class="sig-name descname"><span class="pre">apply_rotation_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L144-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.apply_rotation_only" title="Link to this definition"></a></dt>
<dd><p>Vectors should only be operated by the rotation matrix and not the
translation vector.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>vector</strong> (<em>3x1 array</em>) – A vector.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.are_symmetrically_related">
<span class="sig-name descname"><span class="pre">are_symmetrically_related</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L177-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related" title="Link to this definition"></a></dt>
<dd><p>Check if two points are symmetrically related.</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>point_a</strong> (<em>3x1 array</em>) – First point.</p></li>
<li><p><strong>point_b</strong> (<em>3x1 array</em>) – Second point.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Absolute tolerance for checking distance. Defaults to 0.001.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if self.operate(point_a) == point_b or vice versa.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors">
<span class="sig-name descname"><span class="pre">are_symmetrically_related_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L195-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors" title="Link to this definition"></a></dt>
<dd><p>Check if two vectors, or rather two vectors that connect two points
each are symmetrically related. r_a and r_b give the change of unit
cells. Two vectors are also considered symmetrically equivalent if starting
and end point are exchanged.</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>from_a</strong> (<em>3x1 array</em>) – Starting point of the first vector.</p></li>
<li><p><strong>to_a</strong> (<em>3x1 array</em>) – Ending point of the first vector.</p></li>
<li><p><strong>from_b</strong> (<em>3x1 array</em>) – Starting point of the second vector.</p></li>
<li><p><strong>to_b</strong> (<em>3x1 array</em>) – Ending point of the second vector.</p></li>
<li><p><strong>r_a</strong> (<em>3x1 array</em>) – Change of unit cell of the first vector.</p></li>
<li><p><strong>r_b</strong> (<em>3x1 array</em>) – Change of unit cell of the second vector.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Absolute tolerance for checking distance.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>First bool indicates if the vectors are related,</dt><dd><p>the second if the vectors are related but the starting and end point
are exchanged.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[bool, bool]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L438-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.as_xyz_str">
<span class="sig-name descname"><span class="pre">as_xyz_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L447-L459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_xyz_str" title="Link to this definition"></a></dt>
<dd><p>Get a string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-y+1/2, x+1/2, z+1/2’, etc.
Only works for integer rotation matrices.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_axis_angle_and_translation">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_axis_angle_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L258-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_axis_angle_and_translation" title="Link to this definition"></a></dt>
<dd><p>Generate a SymmOp for a rotation about a given axis plus translation.</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>axis</strong> – The axis of rotation in Cartesian space. For example,
[1, 0, 0]indicates rotation about x-axis.</p></li>
<li><p><strong>angle</strong> (<em>float</em>) – Angle of rotation.</p></li>
<li><p><strong>angle_in_radians</strong> (<em>bool</em>) – Set to True if angles are given in
radians. Or else, units of degrees are assumed.</p></li>
<li><p><strong>translation_vec</strong> – A translation vector. Defaults to zero.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>SymmOp for a rotation about given axis and translation.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L493-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_dict" title="Link 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>dct</strong> – dict.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>SymmOp from dict representation.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_origin_axis_angle">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_axis_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L300-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_origin_axis_angle" title="Link to this definition"></a></dt>
<dd><p>Generate a SymmOp for a rotation about a given axis through an
origin.</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>origin</strong> (<em>3x1 array</em>) – The origin which the axis passes through.</p></li>
<li><p><strong>axis</strong> (<em>3x1 array</em>) – The axis of rotation in Cartesian space. For
example, [1, 0, 0]indicates rotation about x-axis.</p></li>
<li><p><strong>angle</strong> (<em>float</em>) – Angle of rotation.</p></li>
<li><p><strong>angle_in_radians</strong> (<em>bool</em>) – Set to True if angles are given in
radians. Or else, units of degrees are assumed.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>SymmOp.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_rotation_and_translation">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L89-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_rotation_and_translation" title="Link to this definition"></a></dt>
<dd><p>Create a symmetry operation from a rotation matrix and a translation
vector.</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>rotation_matrix</strong> (<em>3x3 array</em>) – Rotation matrix.</p></li>
<li><p><strong>translation_vec</strong> (<em>3x1 array</em>) – Translation vector.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance to determine if rotation matrix is valid.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>SymmOp object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_xyz_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyz_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyz_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L461-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_xyz_str" title="Link 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>xyz_str</strong> (<em>str</em>) – “x, y, z”, “-x, -y, z”, “-2y+1/2, 3x+1/2, z-y+1/2”, etc.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>SymmOp</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.inverse">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inverse" title="Link to this definition"></a></dt>
<dd><p>Inverse of transformation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.inversion">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inversion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L404-L418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inversion" title="Link to this definition"></a></dt>
<dd><p>Inversion symmetry operation about axis.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>origin</strong> (<em>3x1 array</em>) – Origin of the inversion operation. Defaults
to [0, 0, 0].</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>SymmOp representing an inversion operation about the origin.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.operate">
<span class="sig-name descname"><span class="pre">operate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L119-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate" title="Link to this definition"></a></dt>
<dd><p>Apply the operation on a point.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>point</strong> – Cartesian coordinate.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Coordinates of point after operation.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.operate_multi">
<span class="sig-name descname"><span class="pre">operate_multi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L131-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate_multi" title="Link to this definition"></a></dt>
<dd><p>Apply the operation on a list of points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>points</strong> – List of Cartesian coordinates</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Numpy array of coordinates after operation</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.reflection">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L371-L402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.reflection" title="Link to this definition"></a></dt>
<dd><p>Get reflection symmetry operation.</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>normal</strong> (<em>3x1 array</em>) – Vector of the normal to the plane of
reflection.</p></li>
<li><p><strong>origin</strong> (<em>3x1 array</em>) – A point in which the mirror plane passes
through.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>SymmOp for the reflection about the plane</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.rotation_matrix">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotation_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotation_matrix" title="Link to this definition"></a></dt>
<dd><p>A 3x3 numpy.array representing the rotation matrix.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.rotoreflection">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotoreflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L420-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotoreflection" title="Link to this definition"></a></dt>
<dd><p>Get a roto-reflection symmetry operation.</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>axis</strong> (<em>3x1 array</em>) – Axis of rotation / mirror normal</p></li>
<li><p><strong>angle</strong> (<em>float</em>) – Angle in degrees</p></li>
<li><p><strong>origin</strong> (<em>3x1 array</em>) – Point left invariant by roto-reflection.
Defaults to (0, 0, 0).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Roto-reflection operation</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.transform_tensor">
<span class="sig-name descname"><span class="pre">transform_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py#L153-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.transform_tensor" title="Link to this definition"></a></dt>
<dd><p>Apply rotation portion to a tensor. Note that tensor has to be in
full form, not the Voigt form.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tensor</strong> (<em>numpy array</em>) – A rank n tensor</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Transformed tensor.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.translation_vector">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">translation_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.translation_vector" title="Link to this definition"></a></dt>
<dd><p>A rank 1 numpy.array of dim 3 representing the translation vector.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.periodic_table">
<span id="pymatgen-core-periodic-table-module"></span><h2>pymatgen.core.periodic_table module<a class="headerlink" href="#module-pymatgen.core.periodic_table" title="Link to this heading"></a></h2>
<p>Classes representing:
- Element: Element in the periodic table.
- Species: Element with optional oxidation state and spin.
- DummySpecies: Non-traditional Elements/Species (vacancies/…).
- ElementType: element types (metal/noble_gas/halogen/s_block/…).</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecie">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/periodic_table.py#L1640-L1643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecie" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><code class="xref py py-class docutils literal notranslate"><span class="pre">DummySpecies</span></code></a></p>
<p>This maps the historical grammatically inaccurate DummySpecie to DummySpecies
to maintain backwards compatibility.</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>symbol</strong> (<em>str</em>) – An assigned symbol for the dummy specie. Strict
rules are applied to the choice of the symbol. The dummy
symbol cannot have any part of first two letters that will
constitute an Element symbol. Otherwise, a composition may
be parsed wrongly. e.g. “X” is fine, but “Vac” is not
because Vac contains V, a valid Element.</p></li>
<li><p><strong>oxidation_state</strong> (<em>float</em>) – Oxidation state for dummy specie. Defaults to 0.
deprecated and retained purely for backward compatibility.</p></li>
<li><p><strong>spin</strong> – Spin associated with Species. Defaults to None.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/periodic_table.py#L1461-L1631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
<p>A special specie for representing non-traditional elements or species. For
example, representation of vacancies (charged or otherwise), or special
sites, etc.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.oxi_state">
<span class="sig-name descname"><span class="pre">oxi_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.oxi_state" title="Link to this definition"></a></dt>
<dd><p>Oxidation state associated with Species.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.Z">
<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.Z" title="Link to this definition"></a></dt>
<dd><p>DummySpecies is always assigned an atomic number equal to the hash
number of the symbol. Obviously, it makes no sense whatsoever to use
the atomic number of a Dummy specie for anything scientific. The purpose
of this is to ensure that for most use cases, a DummySpecies behaves no
differently from an Element or Species.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.A">
<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.A" title="Link to this definition"></a></dt>
<dd><p>Just as for Z, to get a DummySpecies to behave like an Element,
it needs atomic mass number A (arbitrarily set to twice Z).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.X">
<span class="sig-name descname"><span class="pre">X</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.X" title="Link to this definition"></a></dt>
<dd><p>DummySpecies is always assigned a Pauling electronegativity of 0.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<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>symbol</strong> (<em>str</em>) – An assigned symbol for the dummy specie. Strict
rules are applied to the choice of the symbol. The dummy
symbol cannot have any part of first two letters that will
constitute an Element symbol. Otherwise, a composition may
be parsed wrongly. e.g. “X” is fine, but “Vac” is not
because Vac contains V, a valid Element.</p></li>
<li><p><strong>oxidation_state</strong> (<em>float</em>) – Oxidation state for dummy specie. Defaults to 0.
deprecated and retained purely for backward compatibility.</p></li>
<li><p><strong>spin</strong> – Spin associated with Species. Defaults to None.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="id0">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">A</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
<dd><p>Atomic mass number of a DummySpecies.</p>
<p>To behave like an ElementBase object (from which Species inherits),
DummySpecies needs an atomic mass number. Consistent with the
implementation for ElementBase, this can return an int or None (default).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id1">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
<dd><p>DummySpecies is always assigned a Pauling electronegativity of 0. The effect of
this is that DummySpecies are always sorted in front of actual Species.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id2">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
<dd><p>Proton number of DummySpecies.</p>
<p>DummySpecies is always assigned an atomic number equal to the hash of
the symbol. This is necessary for the DummySpecies object to behave like
an ElementBase object (which Species inherits from).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1612-L1620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1622-L1631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_dict" title="Link 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>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>DummySpecies</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1584-L1610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_str" title="Link to this definition"></a></dt>
<dd><p>Get a Dummy from a string representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>species_string</strong> (<em>str</em>) – A string representation of a dummy
species, e.g. “X2+”, “X3+”.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A DummySpecies object.</p>
</dd>
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ValueError if species_string cannot be interpreted.</strong> – </p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id3">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
<dd><p>Oxidation state associated with DummySpecies.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.symbol">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.symbol" title="Link to this definition"></a></dt>
<dd><p>Symbol for DummySpecies.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</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/v2025.1.24/src/pymatgen/core/periodic_table.py#L901-L1026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase" title="pymatgen.core.periodic_table.ElementBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">ElementBase</span></code></a></p>
<p>Enum representing an element in the periodic table.</p>
<p>This class provides a basic, immutable representation of an element, including
all relevant chemical and physical properties. It ensures that elements are
handled as singletons, reducing redundancy and improving efficiency. Missing
data is represented by <cite>None</cite> unless otherwise specified.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Z">
<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Z" title="Link to this definition"></a></dt>
<dd><p>Atomic number of the element.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.symbol">
<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.symbol" title="Link to this definition"></a></dt>
<dd><p>Element symbol (e.g., “H”, “Fe”).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.long_name">
<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.long_name" title="Link to this definition"></a></dt>
<dd><p>Full name of the element (e.g., “Hydrogen”).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.A">
<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.A" title="Link to this definition"></a></dt>
<dd><p>Atomic mass number (sum of protons and neutrons).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.atomic_radius_calculated">
<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_radius_calculated" title="Link to this definition"></a></dt>
<dd><p>Calculated atomic radius (Å).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.van_der_waals_radius">
<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.van_der_waals_radius" title="Link to this definition"></a></dt>
<dd><p>Van der Waals radius (Å).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.mendeleev_no">
<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mendeleev_no" title="Link to this definition"></a></dt>
<dd><p>Mendeleev number based on crystal-structure maps.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.electrical_resistivity">
<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electrical_resistivity" title="Link to this definition"></a></dt>
<dd><p>Electrical resistivity (Ω·m).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.velocity_of_sound">
<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.velocity_of_sound" title="Link to this definition"></a></dt>
<dd><p>Velocity of sound (m/s).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.reflectivity">
<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.reflectivity" title="Link to this definition"></a></dt>
<dd><p>Reflectivity (%).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.refractive_index">
<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.refractive_index" title="Link to this definition"></a></dt>
<dd><p>Refractive index.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.poissons_ratio">
<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.poissons_ratio" title="Link to this definition"></a></dt>
<dd><p>Poisson’s ratio.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.molar_volume">
<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.molar_volume" title="Link to this definition"></a></dt>
<dd><p>Molar volume (cm³/mol).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.electronic_structure">
<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electronic_structure" title="Link to this definition"></a></dt>
<dd><p>Electronic structure (e.g., “[Ar].3d6.4s2”).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.atomic_orbitals">
<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals" title="Link to this definition"></a></dt>
<dd><p>Orbital energies (Hartree units).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.atomic_orbitals_eV">
<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals_eV" title="Link to this definition"></a></dt>
<dd><p>Orbital energies in electron volts (eV).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.thermal_conductivity">
<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.thermal_conductivity" title="Link to this definition"></a></dt>
<dd><p>Thermal conductivity (W/m·K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.boiling_point">
<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.boiling_point" title="Link to this definition"></a></dt>
<dd><p>Boiling point (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.melting_point">
<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.melting_point" title="Link to this definition"></a></dt>
<dd><p>Melting point (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.critical_temperature">
<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.critical_temperature" title="Link to this definition"></a></dt>
<dd><p>Critical temperature (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.superconduction_temperature">
<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.superconduction_temperature" title="Link to this definition"></a></dt>
<dd><p>Superconducting transition temperature (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.liquid_range">
<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.liquid_range" title="Link to this definition"></a></dt>
<dd><p>Temperature range for liquid phase (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.bulk_modulus">
<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.bulk_modulus" title="Link to this definition"></a></dt>
<dd><p>Bulk modulus (GPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.youngs_modulus">
<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.youngs_modulus" title="Link to this definition"></a></dt>
<dd><p>Young’s modulus (GPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.brinell_hardness">
<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.brinell_hardness" title="Link to this definition"></a></dt>
<dd><p>Brinell hardness (MPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.rigidity_modulus">
<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.rigidity_modulus" title="Link to this definition"></a></dt>
<dd><p>Rigidity modulus (GPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.mineral_hardness">
<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mineral_hardness" title="Link to this definition"></a></dt>
<dd><p>Mohs hardness.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.vickers_hardness">
<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.vickers_hardness" title="Link to this definition"></a></dt>
<dd><p>Vickers hardness (MPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.density_of_solid">
<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.density_of_solid" title="Link to this definition"></a></dt>
<dd><p>Density in solid phase (g/cm³).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.coefficient_of_linear_thermal_expansion">
<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
<dd><p>Thermal expansion coefficient (K⁻¹).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.ground_level">
<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ground_level" title="Link to this definition"></a></dt>
<dd><p>Ground energy level of the element.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.ionization_energies">
<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ionization_energies" title="Link to this definition"></a></dt>
<dd><p>Ionization energies (kJ/mol), indexed from 0.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[Optional[float]]</p>
</dd>
</dl>
</dd></dl>
<p class="rubric">Examples</p>
<dl>
<dt>Create an element instance and access its properties:</dt><dd><div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">hydrogen</span> <span class="o">=</span> <span class="n">Element</span><span class="p">(</span><span class="s2">"H"</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">hydrogen</span><span class="o">.</span><span class="n">symbol</span>
<span class="go">'H'</span>
<span class="gp">>>> </span><span class="n">hydrogen</span><span class="o">.</span><span class="n">Z</span>
<span class="go">1</span>
<span class="gp">>>> </span><span class="n">hydrogen</span><span class="o">.</span><span class="n">electronic_structure</span>
<span class="go">'1s1'</span>
</pre></div>
</div>
</dd>
<dt>Access additional attributes such as atomic radius:</dt><dd><div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">hydrogen</span><span class="o">.</span><span class="n">atomic_radius_calculated</span>
<span class="go">0.53</span>
</pre></div>
</div>
</dd>
</dl>
<p class="rubric">Notes</p>
<ul class="simple">
<li><p>This class supports handling of isotopes by incorporating named isotopes</p></li>
</ul>
<p>and their respective properties.
- Attributes are populated using a JSON file that stores data about all
known elements.
- Some attributes are calculated or derived based on predefined constants
and rules.</p>
<p class="rubric">References</p>
<ul class="simple">
<li><p>Atomic radius data: <a class="reference external" href="https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page">https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page</a>)</p></li>
<li><p>Van der Waals radius: CRC Handbook of Chemistry and Physics, 91st Ed.</p></li>
<li><p>Mendeleev number: D. G. Pettifor, “A chemical scale for crystal-structure maps,”</p></li>
</ul>
<p>Solid State Communications, 1984.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ac">
<span class="sig-name descname"><span class="pre">Ac</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ac'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ac" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ag">
<span class="sig-name descname"><span class="pre">Ag</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ag'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ag" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Al">
<span class="sig-name descname"><span class="pre">Al</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Al'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Al" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Am">
<span class="sig-name descname"><span class="pre">Am</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Am'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Am" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ar">
<span class="sig-name descname"><span class="pre">Ar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ar" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.As">
<span class="sig-name descname"><span class="pre">As</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'As'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.As" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.At">
<span class="sig-name descname"><span class="pre">At</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'At'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.At" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Au">
<span class="sig-name descname"><span class="pre">Au</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Au'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Au" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.B">
<span class="sig-name descname"><span class="pre">B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'B'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.B" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ba">
<span class="sig-name descname"><span class="pre">Ba</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ba'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ba" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Be">
<span class="sig-name descname"><span class="pre">Be</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Be'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Be" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Bh">
<span class="sig-name descname"><span class="pre">Bh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bh" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Bi">
<span class="sig-name descname"><span class="pre">Bi</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bi'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bi" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Bk">
<span class="sig-name descname"><span class="pre">Bk</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bk'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bk" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Br">
<span class="sig-name descname"><span class="pre">Br</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Br'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Br" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.C">
<span class="sig-name descname"><span class="pre">C</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'C'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.C" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ca">
<span class="sig-name descname"><span class="pre">Ca</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ca'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ca" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cd">
<span class="sig-name descname"><span class="pre">Cd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cd" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ce">
<span class="sig-name descname"><span class="pre">Ce</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ce'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ce" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cf">
<span class="sig-name descname"><span class="pre">Cf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cf" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cl">
<span class="sig-name descname"><span class="pre">Cl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cl" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cm">
<span class="sig-name descname"><span class="pre">Cm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cm" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cn">
<span class="sig-name descname"><span class="pre">Cn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cn" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Co">
<span class="sig-name descname"><span class="pre">Co</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Co'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Co" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cr">
<span class="sig-name descname"><span class="pre">Cr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cr" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cs">
<span class="sig-name descname"><span class="pre">Cs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cs" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cu">
<span class="sig-name descname"><span class="pre">Cu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cu" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.D">
<span class="sig-name descname"><span class="pre">D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'D'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.D" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Db">
<span class="sig-name descname"><span class="pre">Db</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Db'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Db" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ds">
<span class="sig-name descname"><span class="pre">Ds</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ds'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ds" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Dy">
<span class="sig-name descname"><span class="pre">Dy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Dy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Dy" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Er">
<span class="sig-name descname"><span class="pre">Er</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Er'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Er" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Es">
<span class="sig-name descname"><span class="pre">Es</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Es'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Es" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Eu">
<span class="sig-name descname"><span class="pre">Eu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Eu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Eu" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.F">
<span class="sig-name descname"><span class="pre">F</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'F'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.F" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fe">
<span class="sig-name descname"><span class="pre">Fe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fe" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fl">
<span class="sig-name descname"><span class="pre">Fl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fl" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fm">
<span class="sig-name descname"><span class="pre">Fm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fm" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fr">
<span class="sig-name descname"><span class="pre">Fr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fr" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ga">
<span class="sig-name descname"><span class="pre">Ga</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ga'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ga" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Gd">
<span class="sig-name descname"><span class="pre">Gd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Gd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Gd" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ge">
<span class="sig-name descname"><span class="pre">Ge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ge'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ge" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.H">
<span class="sig-name descname"><span class="pre">H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'H'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.H" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.He">
<span class="sig-name descname"><span class="pre">He</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'He'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.He" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Hf">
<span class="sig-name descname"><span class="pre">Hf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hf" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Hg">
<span class="sig-name descname"><span class="pre">Hg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hg" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ho">
<span class="sig-name descname"><span class="pre">Ho</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ho'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ho" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Hs">
<span class="sig-name descname"><span class="pre">Hs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hs" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.I">
<span class="sig-name descname"><span class="pre">I</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'I'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.I" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.In">
<span class="sig-name descname"><span class="pre">In</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'In'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.In" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ir">
<span class="sig-name descname"><span class="pre">Ir</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ir'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ir" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.K">
<span class="sig-name descname"><span class="pre">K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'K'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.K" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Kr">
<span class="sig-name descname"><span class="pre">Kr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Kr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Kr" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.La">
<span class="sig-name descname"><span class="pre">La</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'La'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.La" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Li">
<span class="sig-name descname"><span class="pre">Li</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Li'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Li" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Lr">
<span class="sig-name descname"><span class="pre">Lr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lr" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Lu">
<span class="sig-name descname"><span class="pre">Lu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lu" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Lv">
<span class="sig-name descname"><span class="pre">Lv</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lv'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lv" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mc">
<span class="sig-name descname"><span class="pre">Mc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mc" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Md">
<span class="sig-name descname"><span class="pre">Md</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Md'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Md" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mg">
<span class="sig-name descname"><span class="pre">Mg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mg" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mn">
<span class="sig-name descname"><span class="pre">Mn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mn" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mo">
<span class="sig-name descname"><span class="pre">Mo</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mo'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mo" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mt">
<span class="sig-name descname"><span class="pre">Mt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mt" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.N">
<span class="sig-name descname"><span class="pre">N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'N'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.N" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Na">
<span class="sig-name descname"><span class="pre">Na</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Na'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Na" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Nb">
<span class="sig-name descname"><span class="pre">Nb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nb" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Nd">
<span class="sig-name descname"><span class="pre">Nd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nd" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ne">
<span class="sig-name descname"><span class="pre">Ne</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ne'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ne" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Nh">
<span class="sig-name descname"><span class="pre">Nh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nh" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ni">
<span class="sig-name descname"><span class="pre">Ni</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ni'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ni" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.No">
<span class="sig-name descname"><span class="pre">No</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'No'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.No" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Np">
<span class="sig-name descname"><span class="pre">Np</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Np'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Np" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.O">
<span class="sig-name descname"><span class="pre">O</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.O" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Og">
<span class="sig-name descname"><span class="pre">Og</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Og'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Og" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Os">
<span class="sig-name descname"><span class="pre">Os</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Os'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Os" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.P">
<span class="sig-name descname"><span class="pre">P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'P'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.P" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pa">
<span class="sig-name descname"><span class="pre">Pa</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pa'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pa" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pb">
<span class="sig-name descname"><span class="pre">Pb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pb" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pd">
<span class="sig-name descname"><span class="pre">Pd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pd" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pm">
<span class="sig-name descname"><span class="pre">Pm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pm" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Po">
<span class="sig-name descname"><span class="pre">Po</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Po'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Po" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pr">
<span class="sig-name descname"><span class="pre">Pr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pr" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pt">
<span class="sig-name descname"><span class="pre">Pt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pt" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pu">
<span class="sig-name descname"><span class="pre">Pu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pu" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ra">
<span class="sig-name descname"><span class="pre">Ra</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ra'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ra" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rb">
<span class="sig-name descname"><span class="pre">Rb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rb" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Re">
<span class="sig-name descname"><span class="pre">Re</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Re'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Re" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rf">
<span class="sig-name descname"><span class="pre">Rf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rf" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rg">
<span class="sig-name descname"><span class="pre">Rg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rg" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rh">
<span class="sig-name descname"><span class="pre">Rh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rh" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rn">
<span class="sig-name descname"><span class="pre">Rn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rn" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ru">
<span class="sig-name descname"><span class="pre">Ru</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ru'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ru" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.S">
<span class="sig-name descname"><span class="pre">S</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.S" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sb">
<span class="sig-name descname"><span class="pre">Sb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sb" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sc">
<span class="sig-name descname"><span class="pre">Sc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sc" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Se">
<span class="sig-name descname"><span class="pre">Se</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Se'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Se" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sg">
<span class="sig-name descname"><span class="pre">Sg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sg" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Si">
<span class="sig-name descname"><span class="pre">Si</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Si'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Si" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sm">
<span class="sig-name descname"><span class="pre">Sm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sm" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sn">
<span class="sig-name descname"><span class="pre">Sn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sn" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sr">
<span class="sig-name descname"><span class="pre">Sr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sr" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.T">
<span class="sig-name descname"><span class="pre">T</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.T" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ta">
<span class="sig-name descname"><span class="pre">Ta</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ta'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ta" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tb">
<span class="sig-name descname"><span class="pre">Tb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tb" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tc">
<span class="sig-name descname"><span class="pre">Tc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tc" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Te">
<span class="sig-name descname"><span class="pre">Te</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Te'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Te" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Th">
<span class="sig-name descname"><span class="pre">Th</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Th'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Th" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ti">
<span class="sig-name descname"><span class="pre">Ti</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ti'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ti" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tl">
<span class="sig-name descname"><span class="pre">Tl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tl" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tm">
<span class="sig-name descname"><span class="pre">Tm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tm" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ts">
<span class="sig-name descname"><span class="pre">Ts</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ts'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ts" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.U">
<span class="sig-name descname"><span class="pre">U</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'U'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.U" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.V">
<span class="sig-name descname"><span class="pre">V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'V'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.V" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.W">
<span class="sig-name descname"><span class="pre">W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'W'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.W" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Xe">
<span class="sig-name descname"><span class="pre">Xe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Xe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Xe" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Y">
<span class="sig-name descname"><span class="pre">Y</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Y" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Yb">
<span class="sig-name descname"><span class="pre">Yb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Yb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Yb" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Zn">
<span class="sig-name descname"><span class="pre">Zn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zn" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Zr">
<span class="sig-name descname"><span class="pre">Zr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zr" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</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/v2025.1.24/src/pymatgen/core/periodic_table.py#L66-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Element class defined without any enum values so it can be subclassed.</p>
<p>This class provides a basic, immutable representation of an element, including
all relevant chemical and physical properties. It ensures that elements are
handled as singletons, reducing redundancy and improving efficiency. Missing
data is represented by <cite>None</cite> unless otherwise specified.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.Z">
<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.Z" title="Link to this definition"></a></dt>
<dd><p>Atomic number of the element.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.symbol">
<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.symbol" title="Link to this definition"></a></dt>
<dd><p>Element symbol (e.g., “H”, “Fe”).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.long_name">
<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.long_name" title="Link to this definition"></a></dt>
<dd><p>Full name of the element (e.g., “Hydrogen”).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.A">
<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.A" title="Link to this definition"></a></dt>
<dd><p>Atomic mass number (sum of protons and neutrons).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_radius_calculated">
<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius_calculated" title="Link to this definition"></a></dt>
<dd><p>Calculated atomic radius (Å).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.van_der_waals_radius">
<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.van_der_waals_radius" title="Link to this definition"></a></dt>
<dd><p>Van der Waals radius (Å).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.mendeleev_no">
<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mendeleev_no" title="Link to this definition"></a></dt>
<dd><p>Mendeleev number based on crystal-structure maps.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.electrical_resistivity">
<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electrical_resistivity" title="Link to this definition"></a></dt>
<dd><p>Electrical resistivity (Ω·m).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.velocity_of_sound">
<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.velocity_of_sound" title="Link to this definition"></a></dt>
<dd><p>Velocity of sound (m/s).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.reflectivity">
<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.reflectivity" title="Link to this definition"></a></dt>
<dd><p>Reflectivity (%).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.refractive_index">
<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.refractive_index" title="Link to this definition"></a></dt>
<dd><p>Refractive index.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.poissons_ratio">
<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.poissons_ratio" title="Link to this definition"></a></dt>
<dd><p>Poisson’s ratio.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.molar_volume">
<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.molar_volume" title="Link to this definition"></a></dt>
<dd><p>Molar volume (cm³/mol).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.electronic_structure">
<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electronic_structure" title="Link to this definition"></a></dt>
<dd><p>Electronic structure (e.g., “[Ar].3d6.4s2”).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_orbitals">
<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals" title="Link to this definition"></a></dt>
<dd><p>Orbital energies (Hartree units).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV">
<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV" title="Link to this definition"></a></dt>
<dd><p>Orbital energies in electron volts (eV).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.thermal_conductivity">
<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.thermal_conductivity" title="Link to this definition"></a></dt>
<dd><p>Thermal conductivity (W/m·K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.boiling_point">
<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.boiling_point" title="Link to this definition"></a></dt>
<dd><p>Boiling point (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.melting_point">
<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.melting_point" title="Link to this definition"></a></dt>
<dd><p>Melting point (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.critical_temperature">
<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.critical_temperature" title="Link to this definition"></a></dt>
<dd><p>Critical temperature (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.superconduction_temperature">
<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.superconduction_temperature" title="Link to this definition"></a></dt>
<dd><p>Superconducting transition temperature (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.liquid_range">
<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.liquid_range" title="Link to this definition"></a></dt>
<dd><p>Temperature range for liquid phase (K).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.bulk_modulus">
<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.bulk_modulus" title="Link to this definition"></a></dt>
<dd><p>Bulk modulus (GPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.youngs_modulus">
<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.youngs_modulus" title="Link to this definition"></a></dt>
<dd><p>Young’s modulus (GPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.brinell_hardness">
<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.brinell_hardness" title="Link to this definition"></a></dt>
<dd><p>Brinell hardness (MPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.rigidity_modulus">
<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.rigidity_modulus" title="Link to this definition"></a></dt>
<dd><p>Rigidity modulus (GPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.mineral_hardness">
<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mineral_hardness" title="Link to this definition"></a></dt>
<dd><p>Mohs hardness.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.vickers_hardness">
<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.vickers_hardness" title="Link to this definition"></a></dt>
<dd><p>Vickers hardness (MPa).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.density_of_solid">
<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.density_of_solid" title="Link to this definition"></a></dt>
<dd><p>Density in solid phase (g/cm³).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.coefficient_of_linear_thermal_expansion">
<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
<dd><p>Thermal expansion coefficient (K⁻¹).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ground_level">
<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_level" title="Link to this definition"></a></dt>
<dd><p>Ground energy level of the element.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float, optional</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ionization_energies">
<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energies" title="Link to this definition"></a></dt>
<dd><p>Ionization energies (kJ/mol), indexed from 0.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[Optional[float]]</p>
</dd>
</dl>
</dd></dl>
<p class="rubric">Examples</p>
<dl>
<dt>Create an element instance and access its properties:</dt><dd><div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">hydrogen</span> <span class="o">=</span> <span class="n">Element</span><span class="p">(</span><span class="s2">"H"</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">hydrogen</span><span class="o">.</span><span class="n">symbol</span>
<span class="go">'H'</span>
<span class="gp">>>> </span><span class="n">hydrogen</span><span class="o">.</span><span class="n">Z</span>
<span class="go">1</span>
<span class="gp">>>> </span><span class="n">hydrogen</span><span class="o">.</span><span class="n">electronic_structure</span>
<span class="go">'1s1'</span>
</pre></div>
</div>
</dd>
<dt>Access additional attributes such as atomic radius:</dt><dd><div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">hydrogen</span><span class="o">.</span><span class="n">atomic_radius_calculated</span>
<span class="go">0.53</span>
</pre></div>
</div>
</dd>
</dl>
<p class="rubric">Notes</p>
<ul class="simple">
<li><p>This class supports handling of isotopes by incorporating named isotopes</p></li>
</ul>
<p>and their respective properties.
- Attributes are populated using a JSON file that stores data about all
known elements.
- Some attributes are calculated or derived based on predefined constants
and rules.</p>
<p class="rubric">References</p>
<ul class="simple">
<li><p>Atomic radius data: <a class="reference external" href="https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page">https://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page</a>)</p></li>
<li><p>Van der Waals radius: CRC Handbook of Chemistry and Physics, 91st Ed.</p></li>
<li><p>Mendeleev number: D. G. Pettifor, “A chemical scale for crystal-structure maps,”</p></li>
</ul>
<p>Solid State Communications, 1984.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.X">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.X" title="Link to this definition"></a></dt>
<dd><p>Pauling electronegativity of element. Note that if an element does not
have an Pauling electronegativity, a NaN float is returned.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'element'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'@module'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'@class'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L850-L856"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.as_dict" title="Link to this definition"></a></dt>
<dd><p>Serialize to MSONable dict representation e.g. to write to disk as JSON.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_mass">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass" title="Link to this definition"></a></dt>
<dd><p>Returns:
float: The atomic mass of the element in amu.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_mass_number">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass_number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass_number" title="Link to this definition"></a></dt>
<dd><p>Returns:
float: The atomic mass of the element in amu.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id4">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
<dd><p>The LDA energies in eV for neutral atoms, by orbital.</p>
<p>This property contains the same info as <cite>self.atomic_orbitals</cite>,
but uses eV for units, per matsci issue <a class="reference external" href="https://matsci.org/t/unit-of-atomic-orbitals-energy/54325">https://matsci.org/t/unit-of-atomic-orbitals-energy/54325</a>
In short, self.atomic_orbitals was meant to be in eV all along but is now kept
as Hartree for backwards compatibility.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_radius">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius" title="Link to this definition"></a></dt>
<dd><p>Returns:
float | None: The atomic radius of the element in Ångstroms. Can be None for
some elements like noble gases.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.average_anionic_radius">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_anionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_anionic_radius" title="Link to this definition"></a></dt>
<dd><p>Average anionic radius for element (with units). The average is
taken over all negative oxidation states of the element for which
data is present.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.average_cationic_radius">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_cationic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_cationic_radius" title="Link to this definition"></a></dt>
<dd><p>Average cationic radius for element (with units). The average is
taken over all positive oxidation states of the element for which
data is present.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.average_ionic_radius">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_ionic_radius" title="Link to this definition"></a></dt>
<dd><p>Average ionic radius for element (with units). The average is taken
over all oxidation states of the element for which data is present.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.block">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">block</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.block" title="Link to this definition"></a></dt>
<dd><p>The block character “s, p, d, f”.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.common_oxidation_states">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">common_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.common_oxidation_states" title="Link to this definition"></a></dt>
<dd><p>Tuple of common oxidation states.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.data">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.data" title="Link to this definition"></a></dt>
<dd><p>Dict of data for element.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.electron_affinity">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electron_affinity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electron_affinity" title="Link to this definition"></a></dt>
<dd><p>The amount of energy released when an electron is attached to a neutral atom.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id5">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
<dd><p>Electronic structure as string, with only valence electrons. The
electrons are listed in order of increasing prinicpal quantum number</p>
<blockquote>
<div><p>(orbital number), irrespective of the actual energy level,</p>
</div></blockquote>
<p>e.g., The electronic structure for Fe is represented as ‘[Ar].3d6.4s2’
even though the 3d electrons are higher in energy than the 4s.</p>
<p class="rubric">References</p>
<p>Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
Atomic Spectra Database (ver. 5.11). <a class="reference external" href="https://physics.nist.gov/asd">https://physics.nist.gov/asd</a> [2024,
June 3]. National Institute of Standards and Technology, Gaithersburg,
MD. DOI: <a class="reference external" href="https://doi.org/10.18434/T4W30F">https://doi.org/10.18434/T4W30F</a></p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_Z">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Z</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Z</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">A</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L603-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_Z" title="Link to this definition"></a></dt>
<dd><p>Get an element from an atomic number.</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>Z</strong> (<em>int</em>) – Atomic number (number of protons)</p></li>
<li><p><strong>A</strong> (<em>int</em><em> | </em><em>None</em>) – Atomic mass number (number of protons + neutrons)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Element with atomic number Z.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_dict">
<em class="property"><span class="pre">static</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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L858-L861"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_dict" title="Link to this definition"></a></dt>
<dd><p>Deserialize from MSONable dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_name">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L621-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_name" title="Link to this definition"></a></dt>
<dd><p>Get an element from its long name.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>name</strong> – Long name of the element, e.g. ‘Hydrogen’ or ‘Iron’. Not case-sensitive.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Element with the name ‘name’</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_row_and_group">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_row_and_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">row</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L641-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_row_and_group" title="Link to this definition"></a></dt>
<dd><p>Get an element from a row and group number.</p>
<p>Important Note: For lanthanoids and actinoids, the row number must
be 8 and 9, respectively, and the group number must be
between 3 (La, Ac) and 17 (Lu, Lr). This is different than the
value for Element(symbol).row and Element(symbol).group for these
elements.</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>row</strong> (<em>int</em>) – (pseudo) row number. This is the
standard row number except for the lanthanoids
and actinoids for which it is 8 or 9, respectively.</p></li>
<li><p><strong>group</strong> (<em>int</em>) – (pseudo) group number. This is the
standard group number except for the lanthanoids
and actinoids for which it is 3 (La, Ac) to 17 (Lu, Lr).</p></li>
</ul>
</dd>
</dl>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>The 18 group number system is used, i.e. noble gases are group 18.</p>
</div>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.full_electronic_structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.full_electronic_structure" title="Link to this definition"></a></dt>
<dd><p>Full electronic structure in order of increasing
energy level (according to the Madelung rule). Therefore, the final
element in the list gives the electronic structure of the valence shell.</p>
<dl class="simple">
<dt>For example, the full electronic structure for Fe is:</dt><dd><p>[(1, “s”, 2), (2, “s”, 2), (2, “p”, 6), (3, “s”, 2), (3, “p”, 6),
(4, “s”, 2), (3, “d”, 6)].</p>
</dd>
</dl>
<p class="rubric">References</p>
<p>Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
Atomic Spectra Database (ver. 5.11). <a class="reference external" href="https://physics.nist.gov/asd">https://physics.nist.gov/asd</a> [2024,
June 3]. National Institute of Standards and Technology, Gaithersburg,
MD. DOI: <a class="reference external" href="https://doi.org/10.18434/T4W30F">https://doi.org/10.18434/T4W30F</a></p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><p>A list of tuples representing each subshell,
where each tuple contains:</p>
<blockquote>
<div><ul class="simple">
<li><p><cite>n</cite> (int): Principal quantum number.</p></li>
<li><p><cite>orbital_type</cite> (str): Orbital type (e.g., “s”, “p”, “d”, “f”).</p></li>
<li><p><cite>electron_count</cite> (int): Number of electrons in the subshell.</p></li>
</ul>
</div></blockquote>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[tuple[int, str, int]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_state_term_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol" title="Link to this definition"></a></dt>
<dd><p>Ground state term symbol.
Selected based on Hund’s Rule.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.group">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">group</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.group" title="Link to this definition"></a></dt>
<dd><p>The periodic table group of the element.
Note: For lanthanoids and actinoids, the group is always 3.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icsd_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states" title="Link to this definition"></a></dt>
<dd><p>Tuple of all oxidation states with at least 10 instances in
ICSD database AND at least 1% of entries for that element.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ionic_radii">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionic_radii" title="Link to this definition"></a></dt>
<dd><p>All ionic radii of the element as a dict of
{oxidation state: ionic radii}. Radii are given in angstrom.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ionization_energy">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionization_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energy" title="Link to this definition"></a></dt>
<dd><p>First ionization energy of element.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_actinoid">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_actinoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_actinoid" title="Link to this definition"></a></dt>
<dd><p>True if element is a actinoid.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_alkali">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkali</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkali" title="Link to this definition"></a></dt>
<dd><p>True if element is an alkali metal.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_alkaline">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkaline</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkaline" title="Link to this definition"></a></dt>
<dd><p>True if element is an alkaline earth metal (group II).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_chalcogen">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_chalcogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_chalcogen" title="Link to this definition"></a></dt>
<dd><p>True if element is a chalcogen.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_halogen">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_halogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_halogen" title="Link to this definition"></a></dt>
<dd><p>True if element is a halogen.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_lanthanoid">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lanthanoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_lanthanoid" title="Link to this definition"></a></dt>
<dd><p>True if element is a lanthanoid.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_metal">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metal" title="Link to this definition"></a></dt>
<dd><p>True if is a metal.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_metalloid">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metalloid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metalloid" title="Link to this definition"></a></dt>
<dd><p>True if element is a metalloid.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_noble_gas">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_noble_gas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_noble_gas" title="Link to this definition"></a></dt>
<dd><p>True if element is noble gas.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_post_transition_metal">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_post_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_post_transition_metal" title="Link to this definition"></a></dt>
<dd><p>True if element is a post-transition or poor metal.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_quadrupolar">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_quadrupolar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_quadrupolar" title="Link to this definition"></a></dt>
<dd><p>Check if this element can be quadrupolar.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_radioactive">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_radioactive</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_radioactive" title="Link to this definition"></a></dt>
<dd><p>True if element is radioactive.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_rare_earth">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_rare_earth</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth" title="Link to this definition"></a></dt>
<dd><p>True if element is a rare earth element, including Lanthanides (La)
series, Actinides (Ac) series, Scandium (Sc) and Yttrium (Y).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_transition_metal">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_transition_metal" title="Link to this definition"></a></dt>
<dd><p>True if element is a transition metal.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_valid_symbol">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_valid_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L678-L688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_valid_symbol" title="Link to this definition"></a></dt>
<dd><p>Check if symbol (e.g., “H”) is a valid element symbol.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>symbol</strong> (<em>str</em>) – Element symbol</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if symbol is a valid element.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.iupac_ordering">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.iupac_ordering" title="Link to this definition"></a></dt>
<dd><p>Ordering according to Table VI of “Nomenclature of Inorganic Chemistry
(IUPAC Recommendations 2005)”. This ordering effectively follows the
groups and rows of the periodic table, except the Lanthanides, Actinides
and hydrogen.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.max_oxidation_state">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.max_oxidation_state" title="Link to this definition"></a></dt>
<dd><p>Maximum oxidation state for element.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.min_oxidation_state">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">min_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.min_oxidation_state" title="Link to this definition"></a></dt>
<dd><p>Minimum oxidation state for element.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.n_electrons">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.n_electrons" title="Link to this definition"></a></dt>
<dd><p>Total number of electrons in the Element.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmr_quadrupole_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment" title="Link to this definition"></a></dt>
<dd><p>A dictionary the nuclear electric quadrupole moment in units of
e*millibarns for various isotopes.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.number">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.number" title="Link to this definition"></a></dt>
<dd><p>Alternative attribute for atomic number Z.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.oxidation_states">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.oxidation_states" title="Link to this definition"></a></dt>
<dd><p>Tuple of all known oxidation states.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.print_periodic_table">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">print_periodic_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L863-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.print_periodic_table" title="Link to this definition"></a></dt>
<dd><p>A pretty ASCII printer for the periodic table, based on some
filter_function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filter_function</strong> – A filtering function taking an Element as input
and returning a boolean. For example, setting
filter_function = lambda el: el.X > 2 will print a periodic
table containing only elements with Pauling electronegativity > 2.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.row">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">row</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.row" title="Link to this definition"></a></dt>
<dd><p>The periodic table row of the element.
Note: For lanthanoids and actinoids, the row is always 6 or 7,
respectively.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.term_symbols">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">term_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.term_symbols" title="Link to this definition"></a></dt>
<dd><p>All possible Russell-Saunders term symbol of the Element.
eg. L = 1, n_e = 2 (s2) returns [[‘1D2’], [‘3P0’, ‘3P1’, ‘3P2’], [‘1S0’]].</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.valence">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.valence" title="Link to this definition"></a></dt>
<dd><p>Valence subshell angular moment (L) and number of valence e- (v_e),
obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d,
and f orbitals, respectively.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</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/v2025.1.24/src/pymatgen/core/periodic_table.py#L1708-L1729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enum for element types.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.actinoid">
<span class="sig-name descname"><span class="pre">actinoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'actinoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.actinoid" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.alkali">
<span class="sig-name descname"><span class="pre">alkali</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkali'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkali" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.alkaline">
<span class="sig-name descname"><span class="pre">alkaline</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkaline'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkaline" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.chalcogen">
<span class="sig-name descname"><span class="pre">chalcogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'chalcogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.chalcogen" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.d_block">
<span class="sig-name descname"><span class="pre">d_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'d-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.d_block" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.f_block">
<span class="sig-name descname"><span class="pre">f_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'f-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.f_block" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.halogen">
<span class="sig-name descname"><span class="pre">halogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'halogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.halogen" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.lanthanoid">
<span class="sig-name descname"><span class="pre">lanthanoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lanthanoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.lanthanoid" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.metal">
<span class="sig-name descname"><span class="pre">metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metal" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.metalloid">
<span class="sig-name descname"><span class="pre">metalloid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metalloid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metalloid" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.noble_gas">
<span class="sig-name descname"><span class="pre">noble_gas</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'noble_gas'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.noble_gas" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.p_block">
<span class="sig-name descname"><span class="pre">p_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'p-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.p_block" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.post_transition_metal">
<span class="sig-name descname"><span class="pre">post_transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'post_transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.post_transition_metal" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.quadrupolar">
<span class="sig-name descname"><span class="pre">quadrupolar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'quadrupolar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.quadrupolar" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.radioactive">
<span class="sig-name descname"><span class="pre">radioactive</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'radioactive'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.radioactive" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.rare_earth_metal">
<span class="sig-name descname"><span class="pre">rare_earth_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'rare_earth_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.rare_earth_metal" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.s_block">
<span class="sig-name descname"><span class="pre">s_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'s-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.s_block" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.transition_metal">
<span class="sig-name descname"><span class="pre">transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.transition_metal" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Specie">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Specie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/periodic_table.py#L1634-L1637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Specie" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
<p>This maps the historical grammatically inaccurate Specie to Species
to maintain backwards compatibility.</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>symbol</strong> (<em>str</em>) – Element symbol optionally incl. oxidation state. E.g. Fe, Fe2+, O2-.</p></li>
<li><p><strong>oxidation_state</strong> (<em>float</em>) – Explicit oxidation state of element, e.g. -2, -1, 0, 1, 2, …
If oxidation state is present in symbol, this argument is ignored.</p></li>
<li><p><strong>spin</strong> – Spin associated with Species. Defaults to None.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If oxidation state passed both in symbol string and via
oxidation_state kwarg.</p>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/periodic_table.py#L1029-L1458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
<p>An extension of Element with optional oxidation state and spin. Properties associated
with Species should be “idealized” values, not calculated values. For example,
high-spin Fe2+ may be assigned an idealized spin of +5, but an actual Fe2+ site may be
calculated to have a magmom of +4.5. Calculated properties should be assigned to Site
objects, and not Species.</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>symbol</strong> (<em>str</em>) – Element symbol optionally incl. oxidation state. E.g. Fe, Fe2+, O2-.</p></li>
<li><p><strong>oxidation_state</strong> (<em>float</em>) – Explicit oxidation state of element, e.g. -2, -1, 0, 1, 2, …
If oxidation state is present in symbol, this argument is ignored.</p></li>
<li><p><strong>spin</strong> – Spin associated with Species. Defaults to None.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If oxidation state passed both in symbol string and via
oxidation_state kwarg.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.STRING_MODE">
<span class="sig-name descname"><span class="pre">STRING_MODE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SUPERSCRIPT'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.STRING_MODE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1439-L1447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-able dictionary representation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.electronic_structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.electronic_structure" title="Link to this definition"></a></dt>
<dd><p>Electronic structure as string, with only valence electrons. The
electrons are listed in order of increasing prinicpal quantum number</p>
<blockquote>
<div><p>(orbital number), irrespective of the actual energy level,</p>
</div></blockquote>
<p>e.g., The electronic structure for Fe is represented as ‘[Ar].3d6.4s2’
even though the 3d electrons are higher in energy than the 4s.</p>
<p class="rubric">References</p>
<p>Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
Atomic Spectra Database (ver. 5.11). <a class="reference external" href="https://physics.nist.gov/asd">https://physics.nist.gov/asd</a> [2024,
June 3]. National Institute of Standards and Technology, Gaithersburg,
MD. DOI: <a class="reference external" href="https://doi.org/10.18434/T4W30F">https://doi.org/10.18434/T4W30F</a></p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.element">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.element" title="Link to this definition"></a></dt>
<dd><p>Underlying element object.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1449-L1458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_dict" title="Link 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>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Species.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1271-L1312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_str" title="Link to this definition"></a></dt>
<dd><p>Get a Species from a string representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>species_string</strong> (<em>str</em>) – A typical string representation of a
species, e.g. “Mn2+”, “Fe3+”, “O2-“.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A Species object.</p>
</dd>
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ValueError if species_string cannot be interpreted.</strong> – </p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.full_electronic_structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.full_electronic_structure" title="Link to this definition"></a></dt>
<dd><p>Full electronic structure in order of increasing
energy level (according to the Madelung rule). Therefore, the final
element in the list gives the electronic structure of the valence shell.</p>
<dl class="simple">
<dt>For example, the full electronic structure for Fe is:</dt><dd><p>[(1, “s”, 2), (2, “s”, 2), (2, “p”, 6), (3, “s”, 2), (3, “p”, 6),
(4, “s”, 2), (3, “d”, 6)].</p>
</dd>
</dl>
<p class="rubric">References</p>
<p>Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
Atomic Spectra Database (ver. 5.11). <a class="reference external" href="https://physics.nist.gov/asd">https://physics.nist.gov/asd</a> [2024,
June 3]. National Institute of Standards and Technology, Gaithersburg,
MD. DOI: <a class="reference external" href="https://doi.org/10.18434/T4W30F">https://doi.org/10.18434/T4W30F</a></p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><p>A list of tuples representing each subshell,
where each tuple contains:</p>
<blockquote>
<div><ul class="simple">
<li><p><cite>n</cite> (int): Principal quantum number.</p></li>
<li><p><cite>orbital_type</cite> (str): Orbital type (e.g., “s”, “p”, “d”, “f”).</p></li>
<li><p><cite>electron_count</cite> (int): Number of electrons in the subshell.</p></li>
</ul>
</div></blockquote>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[tuple[int, str, int]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_crystal_field_spin">
<span class="sig-name descname"><span class="pre">get_crystal_field_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'oct'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'high'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1382-L1437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_crystal_field_spin" title="Link to this definition"></a></dt>
<dd><p>Calculate the crystal field spin based on coordination and spin
configuration. Only works for transition metal species.</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>coordination</strong> (<em>"oct"</em><em> | </em><em>"tet"</em>) – Tetrahedron or octahedron crystal site coordination</p></li>
<li><p><strong>spin_config</strong> (<em>"low"</em><em> | </em><em>"high"</em>) – Whether the species is in a high or low spin state</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Crystal field spin in Bohr magneton.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><ul class="simple">
<li><p><strong>AttributeError if species is not a valid transition metal</strong><strong> or </strong><strong>has</strong> – an invalid oxidation state.</p></li>
<li><p><strong>ValueError if invalid coordination</strong><strong> or </strong><strong>spin_config.</strong> – </p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment">
<span class="sig-name descname"><span class="pre">get_nmr_quadrupole_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isotope</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1324-L1343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment" title="Link to this definition"></a></dt>
<dd><p>Get the nuclear electric quadrupole moment in units of e * millibarns.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>isotope</strong> (<em>str</em>) – the isotope to get the quadrupole moment for
default is None, which gets the lowest mass isotope</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_shannon_radius">
<span class="sig-name descname"><span class="pre">get_shannon_radius</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Low</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'High</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ionic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'crystal'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ionic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1345-L1380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_shannon_radius" title="Link to this definition"></a></dt>
<dd><p>Get the local environment specific ionic radius for species.</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>cn</strong> (<em>str</em>) – Coordination using roman letters. Supported values are
I-IX, as well as IIIPY, IVPY and IVSQ.</p></li>
<li><p><strong>spin</strong> (<em>str</em>) – Some species have different radii for different
spins. You can get specific values using “High Spin” or
“Low Spin”. Leave it as “” if not available. If only one spin
data is available, it is returned and this spin parameter is
ignored.</p></li>
<li><p><strong>radius_type</strong> (<em>str</em>) – Either “crystal” or “ionic” (default).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Shannon radius for specie in the specified environment.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.ionic_radius">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.ionic_radius" title="Link to this definition"></a></dt>
<dd><p>Ionic radius of specie. Returns None if data is not present.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.n_electrons">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.n_electrons" title="Link to this definition"></a></dt>
<dd><p>Total number of electrons in the Species.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.oxi_state">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.oxi_state" title="Link to this definition"></a></dt>
<dd><p>Oxidation state of Species.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.spin">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.spin" title="Link to this definition"></a></dt>
<dd><p>Spin of Species.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.to_pretty_string">
<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py#L1314-L1322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.to_pretty_string" title="Link to this definition"></a></dt>
<dd><p>String without properties.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.valence">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.valence" title="Link to this definition"></a></dt>
<dd><p>Valence subshell angular moment (L) and number of valence e- (v_e),
obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d,
and f orbitals, respectively.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.periodic_table.get_el_sp">
<span class="sig-name descname"><span class="pre">get_el_sp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.get_el_sp" title="Link to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">get_el_sp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a></span></span></dt>
<dd><p>Utility function to get an Element, Species or DummySpecies from any input.</p>
<p>If obj is an Element or a Species, it is returned as is.
If obj is an int or a string representing an integer, the Element with the
atomic number obj is returned.
If obj is a string, Species parsing will be attempted (e.g. Mn2+). Failing that
Element parsing will be attempted (e.g. Mn). Failing that DummyElement parsing
will be attempted.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>obj</strong> (<em>SpeciesLike</em>) – An arbitrary object. Supported objects are actual Element/Species,
integers (representing atomic numbers) or strings (element symbols or species strings).</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – if obj cannot be converted into an Element or Species.</p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>with a bias for the maximum number</dt><dd><p>of properties that can be determined.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element">Element</a> | <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species">Species</a> | <a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies">DummySpecies</a></p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.sites">
<span id="pymatgen-core-sites-module"></span><h2>pymatgen.core.sites module<a class="headerlink" href="#module-pymatgen.core.sites" title="Link to this heading"></a></h2>
<p>This module defines classes representing non-periodic and periodic sites.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicSite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L288-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><code class="xref py py-class docutils literal notranslate"><span class="pre">Site</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Extension of generic Site object to periodic systems.
PeriodicSite includes a lattice system.</p>
<p>Create a periodic site.</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>species</strong> – <p>Species on the site. Can be:
i. A Composition-type object (preferred)
ii. An element / species specified either as a string</p>
<blockquote>
<div><p>symbols, e.g. “Li”, “Fe2+”, “P” or atomic numbers,
e.g. 3, 56, or actual Element or Species objects.</p>
</div></blockquote>
<dl class="simple">
<dt>iii.Dict of elements/species and occupancies, e.g.</dt><dd><p>{“Fe”: 0.5, “Mn”: 0.5}. This allows the setup of
disordered structures.</p>
</dd>
</dl>
</p></li>
<li><p><strong>coords</strong> (<em>ArrayLike</em>) – Coordinates of site, fractional coordinates
by default. See <code class="docutils literal notranslate"><span class="pre">coords_are_cartesian</span></code> for more details.</p></li>
<li><p><strong>lattice</strong> (<a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – Lattice associated with the site.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Translates fractional coordinate to the
basic unit cell, i.e. all fractional coordinates satisfy 0
<= a < 1. Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Properties associated with the site, e.g.
{“magmom”: 5}. Defaults to None.</p></li>
<li><p><strong>label</strong> (<em>str</em>) – Label for the site. Defaults to None.</p></li>
<li><p><strong>skip_checks</strong> (<em>bool</em>) – Whether to ignore all the usual checks and just
create the site. Use this if the PeriodicSite is created in a
controlled manner and speed is desired.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.a">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.a" title="Link to this definition"></a></dt>
<dd><p>Fractional a coordinate.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L586-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of PeriodicSite.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>verbosity</strong> (<em>int</em>) – Verbosity level. Default of 0 only includes the matrix
representation. Set to 1 for more details such as Cartesian coordinates, etc.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.b">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.b" title="Link to this definition"></a></dt>
<dd><p>Fractional b coordinate.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.c">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.c" title="Link to this definition"></a></dt>
<dd><p>Fractional c coordinate.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.coords">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.coords" title="Link to this definition"></a></dt>
<dd><p>Cartesian coordinates.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.distance">
<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L567-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance" title="Link to this definition"></a></dt>
<dd><p>Get distance between two sites assuming periodic boundary conditions.</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>other</strong> (<a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a>) – Other site to get distance from.</p></li>
<li><p><strong>jimage</strong> (<em>3x1 array</em>) – Specific periodic image in terms of lattice
translations, e.g. [1,0,0] implies to take periodic image
that is one a-lattice vector away. If jimage is None,
the image that is nearest to the site is found.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>distance between the two sites.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.distance_and_image">
<span class="sig-name descname"><span class="pre">distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L542-L565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image" title="Link to this definition"></a></dt>
<dd><p>Get distance and instance between two sites assuming periodic boundary
conditions. If the index jimage of two sites atom j is not specified it
selects the j image nearest to the i atom and returns the distance and
jimage indices in terms of lattice vector translations. If the index
jimage of atom j is specified it returns the distance between the ith
atom and the specified jimage atom, the given jimage is also returned.</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>other</strong> (<a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a>) – Other site to get distance from.</p></li>
<li><p><strong>jimage</strong> (<em>3x1 array</em>) – Specific periodic image in terms of lattice
translations, e.g. [1,0,0] implies to take periodic image
that is one a-lattice vector away. If jimage is None,
the image that is nearest to the site is found.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>distance and periodic lattice translations (jimage)</dt><dd><p>of the other site for which the distance applies.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[float, np.ndarray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.distance_and_image_from_frac_coords">
<span class="sig-name descname"><span class="pre">distance_and_image_from_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L516-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image_from_frac_coords" title="Link to this definition"></a></dt>
<dd><p>Get distance between site and a fractional coordinate assuming
periodic boundary conditions. If the index jimage of two sites atom j
is not specified it selects the j image nearest to the i atom and
returns the distance and jimage indices in terms of lattice vector
translations. If the index jimage of atom j is specified it returns the
distance between the i atom and the specified jimage atom, the given
jimage is also returned.</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>fcoords</strong> (<em>3x1 array</em>) – fractional coordinates to get distance from.</p></li>
<li><p><strong>jimage</strong> (<em>3x1 array</em>) – Specific periodic image in terms of
lattice translations, e.g. [1,0,0] implies to take periodic
image that is one a-lattice vector away. If jimage is None,
the image that is nearest to the site is found.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>distance and periodic lattice translations (jimage)</dt><dd><p>of the other site for which the distance applies.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[float, np.ndarray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.frac_coords">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.frac_coords" title="Link to this definition"></a></dt>
<dd><p>Fractional coordinates.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L616-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.from_dict" title="Link to this definition"></a></dt>
<dd><p>Create PeriodicSite from dict representation.</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>dct</strong> (<em>dict</em>) – dict representation of PeriodicSite</p></li>
<li><p><strong>lattice</strong> – Optional lattice to override lattice specified in d.
Useful for ensuring all sites in a structure share the same
lattice.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PeriodicSite</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.is_periodic_image">
<span class="sig-name descname"><span class="pre">is_periodic_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L491-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.is_periodic_image" title="Link to this definition"></a></dt>
<dd><p>Check if sites are periodic images of each other.</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>other</strong> (<a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a>) – Other site</p></li>
<li><p><strong>tolerance</strong> (<em>float</em>) – Tolerance to compare fractional coordinates</p></li>
<li><p><strong>check_lattice</strong> (<em>bool</em>) – Whether to check if the two sites have the
same lattice.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if sites are periodic images of each other.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.lattice">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.lattice" title="Link to this definition"></a></dt>
<dd><p>Lattice associated with PeriodicSite.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.to_unit_cell">
<span class="sig-name descname"><span class="pre">to_unit_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L477-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.to_unit_cell" title="Link to this definition"></a></dt>
<dd><p>Move frac coords to within the unit cell.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.x">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.x" title="Link to this definition"></a></dt>
<dd><p>Cartesian x coordinate.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.y">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.y" title="Link to this definition"></a></dt>
<dd><p>Cartesian y coordinate.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.z">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.z" title="Link to this definition"></a></dt>
<dd><p>Cartesian z coordinate.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L27-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Hashable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A generalized <em>non-periodic</em> site. This is essentially a composition
at a point in space, with some optional properties associated with it. A
Composition is used to represent the atoms and occupancy, which allows for
disordered site representation. Coords are given in standard Cartesian
coordinates.</p>
<p>Create a non-periodic Site.</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>species</strong> – <p>Species on the site. Can be:
i. A Composition-type object (preferred)
ii. An element / species specified either as a string</p>
<blockquote>
<div><p>symbols, e.g. “Li”, “Fe2+”, “P” or atomic numbers,
e.g. 3, 56, or actual Element or Species objects.</p>
</div></blockquote>
<dl class="simple">
<dt>iii.Dict of elements/species and occupancies, e.g.</dt><dd><p>{“Fe” : 0.5, “Mn”:0.5}. This allows the setup of
disordered structures.</p>
</dd>
</dl>
</p></li>
<li><p><strong>coords</strong> (<em>ArrayLike</em>) – Cartesian coordinates of site.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Properties associated with the site, e.g.
{“magmom”: 5}. Defaults to None.</p></li>
<li><p><strong>label</strong> (<em>str</em>) – Label for the site. Defaults to None.</p></li>
<li><p><strong>skip_checks</strong> (<em>bool</em>) – Whether to ignore all the usual checks and just
create the site. Use this if the Site is created in a controlled
manner and speed is desired.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L244-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation for Site.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.distance">
<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L192-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance" title="Link to this definition"></a></dt>
<dd><p>Get distance between two sites.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>other</strong> – Other site.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>distance</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.distance_from_point">
<span class="sig-name descname"><span class="pre">distance_from_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L203-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance_from_point" title="Link to this definition"></a></dt>
<dd><p>Get distance between the site and a point in space.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pt</strong> – Cartesian coordinates of point.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>distance</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py#L268-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.from_dict" title="Link to this definition"></a></dt>
<dd><p>Create Site from dict representation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.is_ordered">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.is_ordered" title="Link to this definition"></a></dt>
<dd><p>True if site is an ordered site, i.e., with a single species with
occupancy 1.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.label">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.label" title="Link to this definition"></a></dt>
<dd><p>Site label.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.position_atol">
<span class="sig-name descname"><span class="pre">position_atol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.position_atol" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.specie">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.specie" title="Link to this definition"></a></dt>
<dd><p>The Species/Element at the site. Only works for ordered sites. Otherwise
an AttributeError is raised. Use this property sparingly. Robust
design should make use of the property species instead. Note that the
singular of species is also species. So the choice of this variable
name is governed by programmatic concerns as opposed to grammar.</p>
<dl class="field-list simple">
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>AttributeError if Site is not ordered.</strong> – </p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.species">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species" title="Link to this definition"></a></dt>
<dd><p>The species on the site as a composition, e.g. Fe0.5Mn0.5.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.species_string">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species_string" title="Link to this definition"></a></dt>
<dd><p>String representation of species on the site.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.x">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.x" title="Link to this definition"></a></dt>
<dd><p>Cartesian x coordinate.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.y">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.y" title="Link to this definition"></a></dt>
<dd><p>Cartesian y coordinate.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.sites.Site.z">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.z" title="Link to this definition"></a></dt>
<dd><p>Cartesian z coordinate.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.spectrum">
<span id="pymatgen-core-spectrum-module"></span><h2>pymatgen.core.spectrum module<a class="headerlink" href="#module-pymatgen.core.spectrum" title="Link to this heading"></a></h2>
<p>This module defines classes to represent any type of spectrum, essentially any
x y value pairs.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/spectrum.py#L38-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Base class for any type of XAS, essentially just x, y values. Examples
include XRD patterns, XANES, EXAFS, NMR, DOS, etc.</p>
<p>Implements basic tools like application of smearing, normalization, addition
multiplication, etc.</p>
<p>Subclasses should extend this object and ensure that super is called with
ALL args and kwargs. That ensures subsequent things like add and mult work
properly.</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>x</strong> (<em>ndarray</em>) – A ndarray of N values.</p></li>
<li><p><strong>y</strong> (<em>ndarray</em>) – A ndarray of N x k values. The first dimension must be
the same as that of x. Each of the k values are interpreted as separate.</p></li>
<li><p><strong>*args</strong> – All subclasses should provide args other than x and y
when calling super, e.g. super().__init__(
x, y, arg1, arg2, kwarg1=val1, ..). This guarantees the +, -, <a href="#id6"><span class="problematic" id="id7">*</span></a>,
etc. operators work properly.</p></li>
<li><p><strong>**kwargs</strong> – Same as that for <a href="#id8"><span class="problematic" id="id9">*</span></a>args.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.XLABEL">
<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'x'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.XLABEL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.YLABEL">
<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.YLABEL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/spectrum.py#L231-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.copy" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Copy of Spectrum object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.get_interpolated_value">
<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/spectrum.py#L218-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.get_interpolated_value" title="Link to this definition"></a></dt>
<dd><p>Get an interpolated y value for a particular x value.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>x</strong> – x value to return the y value for</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Value of y at x</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.normalize">
<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'max'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'max'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/spectrum.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.normalize" title="Link to this definition"></a></dt>
<dd><p>Normalize the spectrum with respect to the sum of intensity.</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>mode</strong> (<em>"max"</em><em> | </em><em>"sum"</em>) – Normalization mode. “max” sets the max y value to value,
e.g. in XRD patterns. “sum” sets the sum of y to a value, i.e., like a
probability density.</p></li>
<li><p><strong>value</strong> (<em>float</em>) – Value to normalize to. Defaults to 1.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.smear">
<span class="sig-name descname"><span class="pre">smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gaussian'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lorentzian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Callable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gaussian'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/spectrum.py#L183-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.smear" title="Link to this definition"></a></dt>
<dd><p>Apply Gaussian/Lorentzian smearing to spectrum y value.</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>sigma</strong> – Std dev for Gaussian smear function</p></li>
<li><p><strong>func</strong> – “gaussian” or “lorentzian” or a callable. If this is a callable, the sigma value is ignored. The
callable should only take a single argument (a numpy array) and return a set of weights.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.spectrum.lorentzian">
<span class="sig-name descname"><span class="pre">lorentzian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/spectrum.py#L24-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.lorentzian" title="Link to this definition"></a></dt>
<dd><p>The Lorentzian smearing function.</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>x</strong> – x values</p></li>
<li><p><strong>x_0</strong> – Center</p></li>
<li><p><strong>sigma</strong> – FWHM.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Value of lorentzian at x.</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.structure">
<span id="pymatgen-core-structure-module"></span><h2>pymatgen.core.structure module<a class="headerlink" href="#module-pymatgen.core.structure" title="Link to this heading"></a></h2>
<p>This module provides classes to define non-periodic Molecule
and periodic Structure, along with their immutable counterparts
IMolecule and IStructure.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IMolecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/structure.py#L3422-L4117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Basic immutable Molecule object without periodicity. Essentially a
sequence of sites. IMolecule is made to be immutable so that they can
function as keys in a dict. For a mutable object, use the Molecule class.</p>
<p>Molecule extends Sequence and Hashable, which means that in many cases,
it can be used like any Python sequence. Iterating through a molecule is
equivalent to going through the sites in sequence.</p>
<p>Create a IMolecule.</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>species</strong> – list of atomic species. Possible kinds of input include a
list of dict of elements/species and occupancies, a List of
elements/specie specified as actual Element/Species, Strings
(“Fe”, “Fe2+”) or atomic numbers (1,56).</p></li>
<li><p><strong>coords</strong> (<em>3x1 array</em>) – list of Cartesian coordinates of each species.</p></li>
<li><p><strong>charge</strong> (<em>float</em>) – Charge for the molecule. Defaults to 0.</p></li>
<li><p><strong>spin_multiplicity</strong> (<em>int</em>) – Spin multiplicity for molecule.
Defaults to None, which means that the spin multiplicity is
set to 1 if the molecule has no unpaired electrons and to 2
if there are unpaired electrons.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 1 Ang apart. Defaults to False.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as
a dict of sequences, e.g. {“magmom”:[5,5,5,5]}. The
sequences have to be the same length as the atomic species
and fractional_coords. Defaults to None for no properties.</p></li>
<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels associated with the sites as a
list of strings, e.g. [‘Li1’, ‘Li2’]. Must have the same
length as the species and fractional coords. Defaults to
None for no labels.</p></li>
<li><p><strong>charge_spin_check</strong> (<em>bool</em>) – Whether to check that the charge and
spin multiplicity are compatible with each other. Defaults
to True.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – dictionary containing properties associated
with the whole molecule.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3728-L3743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of Molecule.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.break_bond">
<span class="sig-name descname"><span class="pre">break_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ind2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3632-L3668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.break_bond" title="Link to this definition"></a></dt>
<dd><p>Get two molecules based on breaking the bond between atoms
at index ind1 and ind2.</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>ind1</strong> (<em>int</em>) – 1st site index</p></li>
<li><p><strong>ind2</strong> (<em>int</em>) – 2nd site index</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Relative tolerance to test. Basically, the code checks if the distance
between the sites is less than (1 + tol) * typical bond distances.
Defaults to 0.2, i.e. 20% longer.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The clusters formed from breaking the bond.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[<a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule">IMolecule</a>, <a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule">IMolecule</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.center_of_mass">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.center_of_mass" title="Link to this definition"></a></dt>
<dd><p>Center of mass of molecule.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.charge">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.charge" title="Link to this definition"></a></dt>
<dd><p>Charge of molecule.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3574-L3580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.copy" title="Link to this definition"></a></dt>
<dd><p>Convenience method to get a copy of the molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>IMolecule</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3745-L3764"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_dict" title="Link to this definition"></a></dt>
<dd><p>Reconstitute a Molecule object from a dict representation created using as_dict().</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dict representation of Molecule.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>IMolecule</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4080-L4117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_file" title="Link to this definition"></a></dt>
<dd><p>Read a molecule from a file. Supported formats include xyz,
gaussian input (gjf|g03|g09|com|inp), Gaussian output (.out|and
pymatgen’s JSON-serialized molecules. Using openbabel,
many more extensions are supported but requires openbabel to be
installed.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>PathLike</em>) – The file to read.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Molecule</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_sites">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3582-L3630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_sites" title="Link to this definition"></a></dt>
<dd><p>Convenience constructor to make a Molecule from a list of sites.</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>sites</strong> (<em>[</em><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><em>Site</em></a><em>]</em>) – Sequence of Sites.</p></li>
<li><p><strong>charge</strong> (<em>int</em>) – Charge of molecule. Defaults to 0.</p></li>
<li><p><strong>spin_multiplicity</strong> (<em>int</em>) – Spin multicipity. Defaults to None,
in which it is determined automatically.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check that atoms are too
close.</p></li>
<li><p><strong>charge_spin_check</strong> (<em>bool</em>) – Whether to check that the charge and
spin multiplicity are compatible with each other. Defaults
to True.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – dictionary containing properties associated
with the whole molecule.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If sites is empty</p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>IMolecule</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'xyz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gjf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g03'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g09'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'com'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'inp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4030-L4078"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_str" title="Link to this definition"></a></dt>
<dd><p>Reads the molecule from a string.</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>input_string</strong> (<em>str</em>) – String to parse.</p></li>
<li><p><strong>fmt</strong> (<em>str</em>) – Format to output to. Defaults to JSON unless filename
is provided. If fmt is specifies, it overrides whatever the
filename is. Options include “xyz”, “gjf”, “g03”, “json”. If
you have OpenBabel installed, any of the formats supported by
OpenBabel. Non-case sensitive.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>IMolecule or Molecule.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_boxed_structure">
<span class="sig-name descname"><span class="pre">get_boxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">images</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_cross</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3834-L3954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_boxed_structure" title="Link to this definition"></a></dt>
<dd><p>Create a Structure from a Molecule by putting the Molecule in the
center of a orthorhombic box. Useful for creating Structure for
calculating molecules using periodic codes.</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>a</strong> (<em>float</em>) – a-lattice parameter.</p></li>
<li><p><strong>b</strong> (<em>float</em>) – b-lattice parameter.</p></li>
<li><p><strong>c</strong> (<em>float</em>) – c-lattice parameter.</p></li>
<li><p><strong>images</strong> – No. of boxed images in each direction. Defaults to
(1, 1, 1), meaning single molecule with 1 lattice parameter
in each direction.</p></li>
<li><p><strong>random_rotation</strong> (<em>bool</em>) – Whether to apply a random rotation to
each molecule. This jumbles all the molecules so that they
are not exact images of each other.</p></li>
<li><p><strong>min_dist</strong> (<em>float</em>) – The minimum distance that atoms should be from
each other. This is only used if random_rotation is True.
The randomized rotations are searched such that no two atoms
are less than min_dist from each other.</p></li>
<li><p><strong>cls</strong> – The Structure class to instantiate (defaults to pymatgen
structure)</p></li>
<li><p><strong>offset</strong> – Translation to offset molecule from center of mass coords</p></li>
<li><p><strong>no_cross</strong> – Whether to forbid molecule coords from extending beyond
boundary of box.</p></li>
<li><p><strong>reorder</strong> – Whether to reorder the sites to be in electronegativity
order.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure containing molecule in a box.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_centered_molecule">
<span class="sig-name descname"><span class="pre">get_centered_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3956-L3973"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_centered_molecule" title="Link to this definition"></a></dt>
<dd><p>Get a Molecule centered at the center of mass.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>IMolecule centered with center of mass at origin.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_covalent_bonds">
<span class="sig-name descname"><span class="pre">get_covalent_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond" title="pymatgen.core.bonds.CovalentBond"><span class="pre">CovalentBond</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3670-L3684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds" title="Link to this definition"></a></dt>
<dd><p>Determine the covalent bonds in a molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tol</strong> (<em>float</em>) – The tol to determine bonds in a structure. See
CovalentBond.is_bonded.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of bonds</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_distance">
<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3766-L3776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_distance" title="Link to this definition"></a></dt>
<dd><p>Get distance between site i and j.</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>i</strong> (<em>int</em>) – 1st site index</p></li>
<li><p><strong>j</strong> (<em>int</em>) – 2nd site index</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Distance between the two sites.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors">
<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3804-L3816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors" title="Link to this definition"></a></dt>
<dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
site itself.</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>site</strong> (<a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><em>Site</em></a>) – Site at the center of the sphere.</p></li>
<li><p><strong>r</strong> (<em>float</em>) – Radius of sphere.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Neighbor</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors_in_shell">
<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3818-L3832"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell" title="Link to this definition"></a></dt>
<dd><p>Get all sites in a shell centered on origin (coords) between radii
r-dr and r+dr.</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>origin</strong> (<em>3x1 array</em>) – Cartesian coordinates of center of sphere.</p></li>
<li><p><strong>r</strong> (<em>float</em>) – Inner radius of shell.</p></li>
<li><p><strong>dr</strong> (<em>float</em>) – Width of shell.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Neighbor</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_sites_in_sphere">
<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3778-L3802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere" title="Link to this definition"></a></dt>
<dd><p>Find all sites within a sphere from a point.</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>pt</strong> (<em>3x1 array</em>) – Cartesian coordinates of center of sphere</p></li>
<li><p><strong>r</strong> (<em>float</em>) – Radius of sphere.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Neighbor</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_zmatrix">
<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3686-L3726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_zmatrix" title="Link to this definition"></a></dt>
<dd><p>Get a z-matrix representation of the molecule.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.nelectrons">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.nelectrons" title="Link to this definition"></a></dt>
<dd><p>Number of electrons in the molecule.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.spin_multiplicity">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.spin_multiplicity" title="Link to this definition"></a></dt>
<dd><p>Spin multiplicity of molecule.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.to">
<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3975-L4028"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.to" title="Link to this definition"></a></dt>
<dd><p>Outputs the molecule to a file or string.</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>filename</strong> (<em>str</em>) – If provided, output will be written to a file. If
fmt is not specified, the format is determined from the
filename. Defaults is None, i.e. string output.</p></li>
<li><p><strong>fmt</strong> (<em>str</em>) – Format to output to. Defaults to JSON unless filename
is provided. If fmt is specifies, it overrides whatever the
filename is. Options include “xyz”, “gjf”, “g03”, “json”. If
you have OpenBabel installed, any of the formats supported by
OpenBabel. Non-case sensitive.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>String representation of molecule in given format. If a filename</dt><dd><p>is provided, the same string is written to the file.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/structure.py#L1012-L3419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Basic immutable Structure object with periodicity. Essentially a sequence
of PeriodicSites having a common lattice. IStructure is made to be
(somewhat) immutable so that they can function as keys in a dict. To make
modifications, use the standard Structure object instead. Structure
extends Sequence and Hashable, which means that in many cases,
it can be used like any Python sequence. Iterating through a
structure is equivalent to going through the sites in sequence.</p>
<p>Create a periodic structure.</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>lattice</strong> (<em>Lattice/3x3 array</em>) – The lattice, either as a
pymatgen.core.Lattice or
simply as any 2D array. Each row should correspond to a lattice
vector. e.g. [[10,0,0], [20,10,0], [0,0,30]] specifies a
lattice with lattice vectors [10,0,0], [20,10,0] and [0,0,30].</p></li>
<li><p><strong>species</strong> (<em>[</em><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a><em>]</em>) – <p>Sequence of species on each site. Can take in
flexible input, including:</p>
<ol class="lowerroman simple">
<li><p>A sequence of element / species specified either as string
symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g. (3, 56, …) or actual Element or Species objects.</p></li>
<li><p>List of dict of elements/species and occupancies, e.g.
[{“Fe” : 0.5, “Mn”:0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> (<em>Nx3 array</em>) – list of fractional/Cartesian coordinates of
each species.</p></li>
<li><p><strong>charge</strong> (<em>int</em>) – overall charge of the structure. Defaults to behavior
in SiteCollection where total charge is the sum of the oxidation
states.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 0.01 Ang apart. Defaults to False.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Whether to map all sites into the unit cell,
i.e. fractional coords between 0 and 1. Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as a
dict of sequences, e.g. {“magmom”:[5, 5, 5, 5]}. The sequences
have to be the same length as the atomic species and
fractional_coords. Defaults to None for no properties.</p></li>
<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels associated with the sites as a
list of strings, e.g. [‘Li1’, ‘Li2’]. Must have the same
length as the species and fractional coords. Defaults to
None for no labels.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Properties associated with the whole structure.
Will be serialized when writing the structure to JSON or YAML but is
lost when converting to other formats.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.CellType">
<span class="sig-name descname"><span class="pre">CellType</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.CellType" title="Link to this definition"></a></dt>
<dd><p>alias of <code class="xref py py-obj docutils literal notranslate"><span class="pre">Literal</span></code>[‘primitive’, ‘conventional’]</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dataframe">
<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2868-L2892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dataframe" title="Link to this definition"></a></dt>
<dd><p>Create a Pandas DataFrame of the sites.
Structure-level attributes are stored in DataFrame.attrs.</p>
<p class="rubric">Example</p>
<p>Species a b c x y z magmom
0 (Si) 0.0 0.0 0.0 0.0 0.0 0.0 5
1 (Si) 0.0 0.0 0.0 0.0 0.0 0.0 -5</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2818-L2866"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dict" title="Link to this definition"></a></dt>
<dd><p>Dict representation of Structure.</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>verbosity</strong> (<em>int</em>) – Verbosity level. Default of 1 includes both
direct and Cartesian coordinates for all sites, lattice
parameters, etc. Useful for reading and for insertion into a
database. Set to 0 for an extremely lightweight version
that only includes sufficient information to reconstruct the
object.</p></li>
<li><p><strong>fmt</strong> (<em>"abivars"</em><em> | </em><em>None</em>) – Specifies a format for the dict.
Defaults to None, which is the default format used
in pymatgen. Or “abivars”.</p></li>
<li><p><strong>**kwargs</strong> – Allow passing of other kwargs needed for certain</p></li>
<li><p><strong>formats</strong></p></li>
<li><p><strong>"abivars".</strong> (<em>e.g.</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>JSON-serializable dict representation.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.charge">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.charge" title="Link to this definition"></a></dt>
<dd><p>Overall charge of the structure.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sanitize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2345-L2405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.copy" title="Link to this definition"></a></dt>
<dd><p>Convenience method to get a copy of the structure, with options to add
site properties.</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>site_properties</strong> (<em>dict</em>) – Properties to add or override. The
properties are specified in the same way as the constructor,
i.e., as a dict of the form {property: [values]}. The
properties should be in the order of the <em>original</em> structure
if you are performing sanitization.</p></li>
<li><p><strong>sanitize</strong> (<em>bool</em>) – If True, this method will return a sanitized
structure. Sanitization performs a few things: (i) The sites are
sorted by electronegativity, (ii) a LLL lattice reduction is
carried out to obtain a relatively orthogonalized cell,
(iii) all fractional coords for sites are mapped into the
unit cell.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – General properties to add or override.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A copy of the Structure, with optionally new site_properties and
optionally sanitized.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.density">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.density" title="Link to this definition"></a></dt>
<dd><p>The density in units of g/cm^3.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.distance_matrix">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.distance_matrix" title="Link to this definition"></a></dt>
<dd><p>The distance matrix between all sites in the structure. For
periodic structures, this should return the nearest image distance.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.frac_coords">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.frac_coords" title="Link to this definition"></a></dt>
<dd><p>Fractional coordinates as a Nx3 numpy array.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2894-L2918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_dict" title="Link to this definition"></a></dt>
<dd><p>Reconstitute a Structure from a dict representation of Structure
created using as_dict().</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>dct</strong> (<em>dict</em>) – Dict representation of structure.</p></li>
<li><p><strong>fmt</strong> (<em>'abivars'</em><em> | </em><em>None</em>) – Use structure_from_abivars() to parse the dict. Defaults to None.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3145-L3293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_file" title="Link to this definition"></a></dt>
<dd><p>Read a structure from a file. For example, anything ending in
a “cif” is assumed to be a Crystallographic Information Format file.
Supported formats include CIF, POSCAR/CONTCAR, CHGCAR, LOCPOT,
vasprun.xml, CSSR, Netcdf and pymatgen’s JSON-serialized structures.</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>filename</strong> (<em>PathLike</em>) – The file to read.</p></li>
<li><p><strong>primitive</strong> (<em>bool</em>) – Whether to convert to a primitive cell. Defaults to False.</p></li>
<li><p><strong>sort</strong> (<em>bool</em>) – Whether to sort sites. Default to False.</p></li>
<li><p><strong>merge_tol</strong> (<em>float</em>) – If this is some positive number, sites that are within merge_tol from each other will be
merged. Usually 0.01 should be enough to deal with common numerical issues.</p></li>
<li><p><strong>kwargs</strong> – Passthrough to relevant reader. E.g. if the file has CIF format, the kwargs will be passed
through to CifParser.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_id">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">id_</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Materials</span> <span class="pre">Project'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'COD'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Materials</span> <span class="pre">Project'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3035-L3055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_id" title="Link to this definition"></a></dt>
<dd><p>Load a structure file based on an id, usually from an online source.</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>id</strong> – The id associated with the structure. E.g., the Materials Project id.</p></li>
<li><p><strong>source</strong> – Source of the data. Defaults to “Materials Project”.</p></li>
<li><p><strong>**kwargs</strong> – Pass-through to any API calls.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_magnetic_spacegroup">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_magnetic_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><span class="pre">MagneticSpaceGroup</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1382-L1490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup" title="Link to this definition"></a></dt>
<dd><p>Generate a structure using a magnetic spacegroup. Note that only
symmetrically distinct species, coords and magmoms should be provided.]
All equivalent sites are generated from the spacegroup operations.</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>msg</strong> (<em>str/list/pymatgen.symmetry.maggroups.MagneticSpaceGroup</em>) – The magnetic spacegroup.
If a string, it will be interpreted as one of the notations
supported by MagneticSymmetryGroup, e.g. “R-3’c” or “Fm’-3’m”.
If a list of two ints, it will be interpreted as the number of
the spacegroup in its Belov, Neronova and Smirnova (BNS) setting.</p></li>
<li><p><strong>lattice</strong> (<em>Lattice/3x3 array</em>) – The lattice, either as a
pymatgen.core.Lattice or
simply as any 2D array. Each row should correspond to a lattice
vector. e.g. [[10,0,0], [20,10,0], [0,0,30]] specifies a
lattice with lattice vectors [10,0,0], [20,10,0] and [0,0,30].
Note that no attempt is made to check that the lattice is
compatible with the spacegroup specified. This may be
introduced in a future version.</p></li>
<li><p><strong>species</strong> (<em>[</em><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a><em>]</em>) – <p>Sequence of species on each site. Can take in
flexible input, including:
i. A sequence of element / species specified either as string
symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g. (3, 56, …) or actual Element or Species objects.</p>
<ol class="lowerroman simple" start="2">
<li><p>List of dict of elements/species and occupancies, e.g.
[{“Fe” : 0.5, “Mn”:0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> (<em>Nx3 array</em>) – list of fractional/cartesian coordinates of
each species.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as a
dict of sequences, e.g. {“magmom”:[5,5,5,5]}. The sequences
have to be the same length as the atomic species and
fractional_coords. Unlike Structure.from_spacegroup(),
this argument is mandatory, since magnetic moment information
has to be included. Note that the <em>direction</em> of the supplied
magnetic moment relative to the crystal is important, even if
the resulting structure is used for collinear calculations.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – A fractional tolerance to deal with numerical
precision issues in determining if orbits are the same.</p></li>
<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels associated with the sites as a
list of strings, e.g. [‘Li1’, ‘Li2’]. Must have the same
length as the species and fractional coords. Defaults to
None for no labels.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>IStructure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_sites">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1224-L1280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_sites" title="Link to this definition"></a></dt>
<dd><p>Convenience constructor to make a IStructure from a list of sites.</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>sites</strong> – Sequence of PeriodicSites. Sites must have the same
lattice.</p></li>
<li><p><strong>charge</strong> – Charge of structure.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 0.01 Ang apart. Defaults to False.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Whether to translate sites into the unit
cell.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Properties associated with the whole structure.
Will be serialized when writing the structure to JSON or YAML but is
lost when converting to other formats.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If sites is empty or sites do not have the same lattice.</p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Note that missing properties are set as None.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure">IStructure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_spacegroup">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1282-L1380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_spacegroup" title="Link to this definition"></a></dt>
<dd><p>Generate a structure using a spacegroup. Note that only symmetrically
distinct species and coords should be provided. All equivalent sites
are generated from the spacegroup operations.</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>sg</strong> (<em>str</em><em> | </em><em>int</em>) – The spacegroup. If a string, it will be interpreted
as one of the notations supported by
pymatgen.symmetry.groups.Spacegroup. e.g. “R-3c” or “Fm-3m”.
If an int, it will be interpreted as an international number.</p></li>
<li><p><strong>lattice</strong> (<em>Lattice/3x3 array</em>) – The lattice, either as a
pymatgen.core.Lattice or
simply as any 2D array. Each row should correspond to a lattice
vector. e.g. [[10,0,0], [20,10,0], [0,0,30]] specifies a
lattice with lattice vectors [10,0,0], [20,10,0] and [0,0,30].
Note that no attempt is made to check that the lattice is
compatible with the spacegroup specified. This may be
introduced in a future version.</p></li>
<li><p><strong>species</strong> (<em>[</em><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a><em>]</em>) – <p>Sequence of species on each site. Can take in
flexible input, including:</p>
<ol class="lowerroman simple">
<li><p>A sequence of element / species specified either as string
symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g. (3, 56, …) or actual Element or Species objects.</p></li>
<li><p>List of dict of elements/species and occupancies, e.g.
[{“Fe” : 0.5, “Mn”:0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> (<em>Nx3 array</em>) – list of fractional/cartesian coordinates of
each species.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as a
dict of sequences, e.g. {“magmom”:[5,5,5,5]}. The sequences
have to be the same length as the atomic species and
fractional_coords. Defaults to None for no properties.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – A fractional tolerance to deal with numerical
precision issues in determining if orbits are the same.</p></li>
<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels associated with the sites as a
list of strings, e.g. [‘Li1’, ‘Li2’]. Must have the same
length as the species and fractional coords. Defaults to
None for no labels.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3057-L3143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_str" title="Link to this definition"></a></dt>
<dd><p>Read a structure from a string.</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>input_string</strong> (<em>str</em>) – String to parse.</p></li>
<li><p><strong>fmt</strong> (<em>str</em>) – A file format specification. One of “cif”, “poscar”, “cssr”,
“json”, “yaml”, “yml”, “xsf”, “mcsqs”, “res”.</p></li>
<li><p><strong>primitive</strong> (<em>bool</em>) – Whether to find a primitive cell. Defaults to
False.</p></li>
<li><p><strong>sort</strong> (<em>bool</em>) – Whether to sort the sites in accordance to the default
ordering criteria, i.e., electronegativity.</p></li>
<li><p><strong>merge_tol</strong> (<em>float</em>) – If this is some positive number, sites that
are within merge_tol from each other will be merged. Usually
0.01 should be enough to deal with common numerical issues.</p></li>
<li><p><strong>**kwargs</strong> – Passthrough to relevant parser.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>IStructure | Structure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors">
<span class="sig-name descname"><span class="pre">get_all_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2023-L2111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors" title="Link to this definition"></a></dt>
<dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
Use this method if you are planning on looping over all sites in the
crystal. If you only want neighbors for a particular site, use the
method get_neighbors as it may not have to build such a large supercell
However if you are looping over all sites in the crystal, this method
is more efficient since it only performs one pass over a large enough
supercell to contain all possible atoms out to a distance r.
The return type is a [(site, dist) …] since most of the time,
subsequent processing requires the distance.</p>
<p>A note about periodic images: Before computing the neighbors, this
operation translates all atoms to within the unit cell (having
fractional coordinates within [0,1)). This means that the “image” of a
site does not correspond to how much it has been translates from its
current position, but which image of the unit cell it resides.</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>r</strong> (<em>float</em>) – Radius of sphere.</p></li>
<li><p><strong>include_index</strong> (<em>bool</em>) – Deprecated. Now, the non-supercell site index
is always included in the returned data.</p></li>
<li><p><strong>include_image</strong> (<em>bool</em>) – Deprecated. Now the supercell image
is always included in the returned data.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em> of </em><em>Sites</em><em> or </em><em>None</em>) – sites for getting all neighbors,
default is None, which means neighbors will be obtained for all
sites. This is useful in the situation where you are interested
only in one subspecies type, and makes it a lot faster.</p></li>
<li><p><strong>numerical_tol</strong> (<em>float</em>) – This is a numerical tolerance for distances.
Sites which are < numerical_tol are determined to be coincident
with the site. Sites which are r + numerical_tol away is deemed
to be within r from the site. The default of 1e-8 should be
ok in most instances.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>a list of</dt><dd><p>list of neighbors for each site in structure.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>[[<a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor">pymatgen.core.structure.PeriodicNeighbor</a>], …]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_old">
<span class="sig-name descname"><span class="pre">get_all_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L2189-L2270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old" title="Link to this definition"></a></dt>
<dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
Use this method if you are planning on looping over all sites in the
crystal. If you only want neighbors for a particular site, use the
method get_neighbors as it may not have to build such a large supercell
However if you are looping over all sites in the crystal, this method
is more efficient since it only performs one pass over a large enough
supercell to contain all possible atoms out to a distance r.
The return type is a [(site, dist) …] since most of the time,
subsequent processing requires the distance.</p>
<p>A note about periodic images: Before computing the neighbors, this
operation translates all atoms to within the unit cell (having
fractional coordinates within [0,1)). This means that the “image” of a
site does not correspond to how much it has been translates from its
current position, but which image of the unit cell it resides.</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>r</strong> (<em>float</em>) – Radius of sphere.</p></li>
<li><p><strong>include_index</strong> (<em>bool</em>) – Whether to include the non-supercell site
in the returned data</p></li>
<li><p><strong>include_image</strong> (<em>bool</em>) – Whether to include the supercell image
in the returned data</p></li>
<li><p><strong>include_site</strong> (<em>bool</em>) – Whether to include the site in the returned
data. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Neighbors for each site in structure.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[<a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor">PeriodicNeighbor</a>]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_py">
<span class="sig-name descname"><span class="pre">get_all_neighbors_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2113-L2187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py" title="Link to this definition"></a></dt>
<dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
Use this method if you are planning on looping over all sites in the
crystal. If you only want neighbors for a particular site, use the
method get_neighbors as it may not have to build such a large supercell
However if you are looping over all sites in the crystal, this method
is more efficient since it only performs one pass over a large enough
supercell to contain all possible atoms out to a distance r.
The return type is a [(site, dist) …] since most of the time,
subsequent processing requires the distance.</p>
<p>A note about periodic images: Before computing the neighbors, this
operation translates all atoms to within the unit cell (having
fractional coordinates within [0,1)). This means that the “image” of a
site does not correspond to how much it has been translates from its
current position, but which image of the unit cell it resides.</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>r</strong> (<em>float</em>) – Radius of sphere.</p></li>
<li><p><strong>include_index</strong> (<em>bool</em>) – Deprecated. Now, the non-supercell site index
is always included in the returned data.</p></li>
<li><p><strong>include_image</strong> (<em>bool</em>) – Deprecated. Now the supercell image
is always included in the returned data.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em> of </em><em>Sites</em><em> or </em><em>None</em>) – sites for getting all neighbors,
default is None, which means neighbors will be obtained for all
sites. This is useful in the situation where you are interested
only in one subspecies type, and makes it a lot faster.</p></li>
<li><p><strong>numerical_tol</strong> (<em>float</em>) – This is a numerical tolerance for distances.
Sites which are < numerical_tol are determined to be coincident
with the site. Sites which are r + numerical_tol away is deemed
to be within r from the site. The default of 1e-8 should be
ok in most instances.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Neighbors for each site in structure.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[<a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor">PeriodicNeighbor</a>]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_distance">
<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</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> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1624-L1642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_distance" title="Link to this definition"></a></dt>
<dd><p>Get distance between site i and j assuming periodic boundary
conditions. If the index jimage of two sites atom j is not specified it
selects the jimage nearest to the i atom and returns the distance and
jimage indices in terms of lattice vector translations if the index
jimage of atom j is specified it returns the distance between the i
atom and the specified jimage atom.</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>i</strong> (<em>int</em>) – 1st site index</p></li>
<li><p><strong>j</strong> (<em>int</em>) – 2nd site index</p></li>
<li><p><strong>jimage</strong> – Number of lattice translations in each lattice direction.
Default is None for nearest image.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>distance</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes">
<span class="sig-name descname"><span class="pre">get_miller_index_from_site_indexes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_ids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2529-L2558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes" title="Link to this definition"></a></dt>
<dd><p>Get the Miller index of a plane from a set of sites indexes.</p>
<p>A minimum of 3 sites are required. If more than 3 sites are given
the best plane that minimises the distance to all points will be
calculated.</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>site_ids</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – A list of site indexes to consider. A
minimum of three site indexes are required. If more than three
sites are provided, the best plane that minimises the distance
to all sites will be calculated.</p></li>
<li><p><strong>round_dp</strong> (<em>int</em><em>, </em><em>optional</em>) – The number of decimal places to round the
miller index to.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to print warnings.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The Miller index.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>MillerIndex</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbor_list">
<span class="sig-name descname"><span class="pre">get_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1785-L1850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbor_list" title="Link to this definition"></a></dt>
<dd><p>Get neighbor lists using numpy array representations without constructing
Neighbor objects. If the cython extension is installed, this method will
be orders of magnitude faster than <cite>get_all_neighbors_old</cite> and 2-3x faster
than <cite>get_all_neighbors</cite>.
The returned values are a tuple of numpy arrays
(center_indices, points_indices, offset_vectors, distances).
Atom <cite>center_indices[i]</cite> has neighbor atom <cite>points_indices[i]</cite> that is
translated by <cite>offset_vectors[i]</cite> lattice vectors, and the distance is
<cite>distances[i]</cite>.</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>r</strong> (<em>float</em>) – Radius of sphere</p></li>
<li><p><strong>sites</strong> (<em>list</em><em> of </em><em>Sites</em><em> or </em><em>None</em>) – sites for getting all neighbors,
default is None, which means neighbors will be obtained for all
sites. This is useful in the situation where you are interested
only in one subspecies type, and makes it a lot faster.</p></li>
<li><p><strong>numerical_tol</strong> (<em>float</em>) – This is a numerical tolerance for distances.
Sites which are < numerical_tol are determined to be coincident
with the site. Sites which are r + numerical_tol away is deemed
to be within r from the site. The default of 1e-8 should be
ok in most instances.</p></li>
<li><p><strong>exclude_self</strong> (<em>bool</em>) – whether to exclude atom neighboring with itself within
numerical tolerance distance, default to True</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>(center_indices, points_indices, offset_vectors, distances)</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors">
<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1692-L1713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors" title="Link to this definition"></a></dt>
<dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
site itself.</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>site</strong> (<a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><em>Site</em></a>) – Which is the center of the sphere.</p></li>
<li><p><strong>r</strong> (<em>float</em>) – Radius of sphere.</p></li>
<li><p><strong>include_index</strong> (<em>bool</em>) – Deprecated. Now, the non-supercell site index
is always included in the returned data.</p></li>
<li><p><strong>include_image</strong> (<em>bool</em>) – Deprecated. Now the supercell image
is always included in the returned data.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PeriodicNeighbor</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_in_shell">
<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2272-L2298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell" title="Link to this definition"></a></dt>
<dd><p>Get all sites in a shell centered on origin (coords) between radii
r-dr and r+dr.</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>origin</strong> (<em>3x1 array</em>) – Cartesian coordinates of center of sphere.</p></li>
<li><p><strong>r</strong> (<em>float</em>) – Inner radius of shell.</p></li>
<li><p><strong>dr</strong> (<em>float</em>) – Width of shell.</p></li>
<li><p><strong>include_index</strong> (<em>bool</em>) – Deprecated. Now, the non-supercell site index
is always included in the returned data.</p></li>
<li><p><strong>include_image</strong> (<em>bool</em>) – Deprecated. Now the supercell image
is always included in the returned data.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>[NearestNeighbor] where Nearest Neighbor is a named tuple containing
(site, distance, index, image).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_old">
<span class="sig-name descname"><span class="pre">get_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L1715-L1732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_old" title="Link to this definition"></a></dt>
<dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
site itself.</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>site</strong> (<a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><em>Site</em></a>) – Which is the center of the sphere.</p></li>
<li><p><strong>r</strong> (<em>float</em>) – Radius of sphere.</p></li>
<li><p><strong>include_index</strong> (<em>bool</em>) – Whether the non-supercell site index
is included in the returned data</p></li>
<li><p><strong>include_image</strong> (<em>bool</em>) – Whether to include the supercell image
is included in the returned data</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PeriodicNeighbor</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_orderings">
<span class="sig-name descname"><span class="pre">get_orderings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sqs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'enum'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2770-L2816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_orderings" title="Link to this definition"></a></dt>
<dd><p>Get list of orderings for a disordered structure. If structure
does not contain disorder, the default structure is returned.</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>mode</strong> (<em>"enum"</em><em> | </em><em>"sqs"</em>) – Either “enum” or “sqs”. If enum,
the enumlib will be used to return all distinct
orderings. If sqs, mcsqs will be used to return
an sqs structure.</p></li>
<li><p><strong>kwargs</strong> – kwargs passed to either
pymatgen.command_line..enumlib_caller.EnumlibAdaptor
or pymatgen.command_line.mcsqs_caller.run_mcsqs.
For run_mcsqs, a default cluster search of 2 cluster interactions
with 1NN distance and 3 cluster interactions with 2NN distance
is set.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List[Structure]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_primitive_structure">
<span class="sig-name descname"><span class="pre">get_primitive_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_site_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_latt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2560-L2768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_primitive_structure" title="Link to this definition"></a></dt>
<dd><p>Find a smaller unit cell than the input. Sometimes it doesn’t
find the smallest possible one, so this method is recursively called
until it is unable to find a smaller cell.</p>
<p>NOTE: If the tolerance is greater than 1/2 of the minimum inter-site
distance in the primitive cell, the algorithm will reject this lattice.</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>tolerance</strong> (<em>float</em>) – Tolerance for each coordinate of a
particular site in Angstroms. For example, [0.1, 0, 0.1] in cartesian
coordinates will be considered to be on the same coordinates
as [0, 0, 0] for a tolerance of 0.25. Defaults to 0.25.</p></li>
<li><p><strong>use_site_props</strong> (<em>bool</em>) – Whether to account for site properties in
differentiating sites.</p></li>
<li><p><strong>constrain_latt</strong> (<em>list/dict</em>) – List of lattice parameters we want to
preserve, e.g. [“alpha”, “c”] or dict with the lattice
parameter names as keys and values we want the parameters to
be e.g. {“alpha”: 90, “c”: 2.5}.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The most primitive structure found.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_reduced_structure">
<span class="sig-name descname"><span class="pre">get_reduced_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'niggli'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2315-L2343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_reduced_structure" title="Link to this definition"></a></dt>
<dd><p>Get a reduced structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>reduction_algo</strong> (<em>"niggli"</em><em> | </em><em>"LLL"</em>) – The lattice reduction algorithm to use.
Defaults to “niggli”.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Niggli- or LLL-reduced structure.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sites_in_sphere">
<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1644-L1690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere" title="Link to this definition"></a></dt>
<dd><p>Find all sites within a sphere from the point, including a site (if any)
sitting on the point itself. This includes sites in other periodic images.</p>
<p>Algorithm:</p>
<ol class="arabic">
<li><p>place sphere of radius r in crystal and determine minimum supercell
(parallelepiped) which would contain a sphere of radius r. for this
we need the projection of a_1 on a unit vector perpendicular
to a_2 & a_3 (i.e. the unit vector in the direction b_1) to
determine how many a_1’s it will take to contain the sphere.</p>
<p>Nxmax = r * length_of_b_1 / (2 Pi)</p>
</li>
<li><p>keep points falling within r.</p></li>
</ol>
<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>pt</strong> (<em>3x1 array</em>) – Cartesian coordinates of center of sphere.</p></li>
<li><p><strong>r</strong> (<em>float</em>) – Radius of sphere in Angstrom.</p></li>
<li><p><strong>include_index</strong> (<em>bool</em>) – Whether the non-supercell site index
is included in the returned data.</p></li>
<li><p><strong>include_image</strong> (<em>bool</em>) – Whether to include the supercell image
is included in the returned data.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PeriodicNeighbor</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sorted_structure">
<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2300-L2313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sorted_structure" title="Link to this definition"></a></dt>
<dd><p>Get a sorted copy of the structure. The parameters have the same
meaning as in list.sort. By default, sites are sorted by the
electronegativity of the species.</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>key</strong> – Specifies a function of one argument that is used to extract
a comparison key from each list element: key=str.lower. The
default value is None (compare the elements directly).</p></li>
<li><p><strong>reverse</strong> (<em>bool</em>) – If set to True, then the list elements are sorted
as if each comparison were reversed.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_space_group_info">
<span class="sig-name descname"><span class="pre">get_space_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1558-L1586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_space_group_info" title="Link to this definition"></a></dt>
<dd><p>Get the spacegroup of a structure.</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>symprec</strong> (<em>float</em>) – Same definition as in SpacegroupAnalyzer.
Defaults to 1e-2.</p></li>
<li><p><strong>angle_tolerance</strong> (<em>float</em>) – Same definition as in SpacegroupAnalyzer.
Defaults to 5 degrees.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>spacegroup_symbol, international_number</p>
</dd>
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>pymatgen.symmetry.analyzer.SymmetryUndeterminedError if symmetry cannot</strong> – </p></li>
<li><p><strong>be determined. This can happen for numerical reasons</strong><strong>, </strong><strong>for example if</strong> – </p></li>
<li><p><strong>atoms are placed unphysically close together.</strong> – </p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_symmetric_neighbor_list">
<span class="sig-name descname"><span class="pre">get_symmetric_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1852-L2021"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list" title="Link to this definition"></a></dt>
<dd><p>Similar to ‘get_neighbor_list’ with sites=None, but the neighbors are
grouped by symmetry. The returned values are a tuple of numpy arrays
(center_indices, points_indices, offset_vectors, distances, symmetry_indices).
Atom <cite>center_indices[i]</cite> has neighbor atom <cite>points_indices[i]</cite> that is translated
by <cite>offset_vectors[i]</cite> lattice vectors, and the distance is <cite>distances[i]</cite>.
Symmetry_idx groups the bonds that are related by a symmetry of the provided space
group and symmetry_op is the operation that relates the first bond of the same
symmetry_idx to the respective atom. The first bond maps onto itself via the
Identity. The output is sorted w.r.t. to symmetry_indices. If unique is True only
one of the two bonds connecting two points is given. Out of the two, the bond that
does not reverse the sites is chosen.</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>r</strong> (<em>float</em>) – Radius of sphere</p></li>
<li><p><strong>sg</strong> (<em>str</em><em> | </em><em>int</em>) – The spacegroup the symmetry operations of which will be
used to classify the neighbors. If a string, it will be interpreted
as one of the notations supported by
pymatgen.symmetry.groups.Spacegroup. e.g. “R-3c” or “Fm-3m”.
If an int, it will be interpreted as an international number.
If None, ‘get_space_group_info’ will be used to determine the
space group, default to None.</p></li>
<li><p><strong>unique</strong> (<em>bool</em>) – Whether a bond is given for both, or only a single
direction is given. The default is False.</p></li>
<li><p><strong>numerical_tol</strong> (<em>float</em>) – This is a numerical tolerance for distances.
Sites which are < numerical_tol are determined to be coincident
with the site. Sites which are r + numerical_tol away is deemed
to be within r from the site. The default of 1e-8 should be
ok in most instances.</p></li>
<li><p><strong>exclude_self</strong> (<em>bool</em>) – whether to exclude atom neighboring with itself within
numerical tolerance distance, default to True</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>(center_indices, points_indices, offset_vectors, distances,</dt><dd><p>symmetry_indices, symmetry_ops)</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_symmetry_dataset">
<span class="sig-name descname"><span class="pre">get_symmetry_dataset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'moyopy'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">moyopy.MoyoDataset</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3354-L3419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetry_dataset" title="Link to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">get_symmetry_dataset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'spglib'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">spglib.SpglibDataset</span></span></span></dt>
<dd><p>Get a symmetry dataset from the structure using either moyopy or spglib backend.</p>
<p>If using the spglib backend (default), please cite:</p>
<p>Togo, A., Shinohara, K., & Tanaka, I. (2024). Spglib: a software library for crystal
symmetry search. Science and Technology of Advanced Materials: Methods, 4(1), 2384822-2384836.
<a class="reference external" href="https://doi.org/10.1080/27660400.2024.2384822">https://doi.org/10.1080/27660400.2024.2384822</a></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>backend</strong> (<em>"moyopy"</em><em> | </em><em>"spglib"</em>) – Which symmetry analysis backend to use.
Defaults to “spglib”.</p></li>
<li><p><strong>return_raw_dataset</strong> (<em>bool</em>) – Whether to return the raw Dataset object from the backend. The default is
False, which returns a dict with a common subset of the data present in both datasets. If you use the
raw Dataset object, we do not guarantee that the format of the output is not going to change.</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – Tolerance for symmetry determination. Defaults to 0.01 A.</p></li>
<li><p><strong>**kwargs</strong> – Additional arguments passed to the respective backend’s constructor.
For spglib, these are passed to SpacegroupAnalyzer (e.g. symprec, angle_tolerance).
For moyopy, these are passed to MoyoDataset constructor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Symmetry dataset from the chosen backend.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>MoyoDataset | SpglibDataset</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><ul class="simple">
<li><p><strong>ImportError</strong> – If the requested backend is not installed.</p></li>
<li><p><strong>ValueError</strong> – If an invalid backend is specified.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.interpolate">
<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">end_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nimages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interpolate_lattices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">autosort_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_amplitude</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2407-L2527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.interpolate" title="Link to this definition"></a></dt>
<dd><p>Interpolate between this structure and end_structure. Useful for
construction of NEB inputs. To obtain useful results, the cell setting
and order of sites must consistent across the start and end structures.</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>end_structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure to interpolate between this
structure and end. Must be in the same setting and have the
same site ordering to yield useful results.</p></li>
<li><p><strong>nimages</strong> (<em>int</em><em>,</em><em>list</em>) – No. of interpolation images or a list of
interpolation images. Defaults to 10 images.</p></li>
<li><p><strong>interpolate_lattices</strong> (<em>bool</em>) – Whether to interpolate the lattices.
Interpolates the lengths and angles (rather than the matrix)
so orientation may be affected.</p></li>
<li><p><strong>pbc</strong> (<em>bool</em>) – Whether to use periodic boundary conditions to find
the shortest path between endpoints.</p></li>
<li><p><strong>autosort_tol</strong> (<em>float</em>) – A distance tolerance in angstrom in
which to automatically sort end_structure to match to the
closest points in this particular structure. This is usually
what you want in a NEB calculation. 0 implies no sorting.
Otherwise, a 0.5 value usually works pretty well.</p></li>
<li><p><strong>end_amplitude</strong> (<em>float</em>) – The fractional amplitude of the endpoint
of the interpolation, or a cofactor of the distortion vector
connecting structure to end_structure. Thus, 0 implies no
distortion, 1 implies full distortion to end_structure
(default), 0.5 implies distortion to a point halfway
between structure and end_structure, and -1 implies full
distortion in the opposite direction to end_structure.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of interpolated structures. The starting and ending
structures included as the first and last structures respectively.
A total of (nimages + 1) structures are returned.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.is_3d_periodic">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.is_3d_periodic" title="Link to this definition"></a></dt>
<dd><p>Whether the Lattice is periodic in all directions.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.lattice">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.lattice" title="Link to this definition"></a></dt>
<dd><p>Lattice of the structure.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.matches">
<span class="sig-name descname"><span class="pre">matches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1588-L1612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.matches" title="Link to this definition"></a></dt>
<dd><p>Check whether this structure is similar to another structure.
Basically a convenience method to call structure matching.</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>other</strong> (<a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><em>IStructure</em></a><em> | </em><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Another structure.</p></li>
<li><p><strong>anonymous</strong> (<em>bool</em>) – Whether to use anonymous structure matching which allows distinct
species in one structure to map to another.</p></li>
<li><p><strong>**kwargs</strong> – Same <a href="#id10"><span class="problematic" id="id11">**</span></a>kwargs as in
pymatgen.analysis.structure_matcher.StructureMatcher.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the structures are similar under some affine transformation.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.pbc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.pbc" title="Link to this definition"></a></dt>
<dd><p>The periodicity of the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.properties">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.properties" title="Link to this definition"></a></dt>
<dd><p>Properties associated with the whole Structure. Note that this information is
only guaranteed to be saved if serializing to native pymatgen output formats (JSON/YAML).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to">
<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L2920-L3033"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to" title="Link to this definition"></a></dt>
<dd><p>Output the structure to a file or string.</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>filename</strong> (<em>PathLike</em>) – If provided, output will be written to a file. If
fmt is not specified, the format is determined from the
filename. Defaults is None, i.e. string output.</p></li>
<li><p><strong>fmt</strong> (<em>str</em>) – Format to output to. Defaults to JSON unless filename
is provided. If fmt is specifies, it overrides whatever the
filename is. Options include “cif”, “poscar”, “cssr”, “json”,
“xsf”, “mcsqs”, “prismatic”, “yaml”, “yml”, “fleur-inpgen”, “pwmat”,
“aims”.
Non-case sensitive.</p></li>
<li><p><strong>**kwargs</strong> – Kwargs passthru to relevant methods. e.g. This allows
the passing of parameters like symprec to the
CifWriter.__init__ method for generation of symmetric CIFs.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>String representation of molecule in given format. If a filename</dt><dd><p>is provided, the same string is written to the file.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_cell">
<span class="sig-name descname"><span class="pre">to_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'primitive'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conventional'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3297-L3318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_cell" title="Link to this definition"></a></dt>
<dd><p>Get a cell based on the current structure.</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>cell_type</strong> (<em>"primitive"</em><em> | </em><em>"conventional"</em>) – Whether to return a primitive or conventional cell.</p></li>
<li><p><strong>kwargs</strong> – Any keyword supported by pymatgen.symmetry.analyzer.SpacegroupAnalyzer such as
symprec=0.01, angle_tolerance=5, international_monoclinic=True and keep_site_properties=False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>with the requested cell type.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_conventional">
<span class="sig-name descname"><span class="pre">to_conventional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3332-L3342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_conventional" title="Link to this definition"></a></dt>
<dd><p>Get a conventional cell based on the current structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>kwargs</strong> – Any keyword supported by pymatgen.symmetry.analyzer.SpacegroupAnalyzer such as
symprec=0.01, angle_tolerance=5, international_monoclinic=True and keep_site_properties=False.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>with the requested cell type.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_primitive">
<span class="sig-name descname"><span class="pre">to_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L3320-L3330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_primitive" title="Link to this definition"></a></dt>
<dd><p>Get a primitive cell based on the current structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>kwargs</strong> – Any keyword supported by pymatgen.symmetry.analyzer.SpacegroupAnalyzer such as
symprec=0.01, angle_tolerance=5, international_monoclinic=True and keep_site_properties=False.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>with the requested cell type.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.unset_charge">
<span class="sig-name descname"><span class="pre">unset_charge</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L1492-L1494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.unset_charge" title="Link to this definition"></a></dt>
<dd><p>Reset the charge to None. E.g. to compute it dynamically based on oxidation states.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.volume">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.volume" title="Link to this definition"></a></dt>
<dd><p>The volume of the structure in Angstrom^3.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/structure.py#L5016-L5520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><code class="xref py py-class docutils literal notranslate"><span class="pre">IMolecule</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
<p>Mutable Molecule. It has all the methods in IMolecule,
and allows a user to perform edits on the molecule.</p>
<p>Create a mutable Molecule.</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>species</strong> – list of atomic species. Possible kinds of input include a
list of dict of elements/species and occupancies, a List of
elements/specie specified as actual Element/Species, Strings
(“Fe”, “Fe2+”) or atomic numbers (1,56).</p></li>
<li><p><strong>coords</strong> (<em>3x1 array</em>) – list of Cartesian coordinates of each species.</p></li>
<li><p><strong>charge</strong> (<em>float</em>) – Charge for the molecule. Defaults to 0.</p></li>
<li><p><strong>spin_multiplicity</strong> (<em>int</em>) – Spin multiplicity for molecule.
Defaults to None, which means that the spin multiplicity is
set to 1 if the molecule has no unpaired electrons and to 2
if there are unpaired electrons.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 1 Ang apart. Defaults to False.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as
a dict of sequences, e.g. {“magmom”:[5,5,5,5]}. The
sequences have to be the same length as the atomic species
and fractional_coords. Defaults to None for no properties.</p></li>
<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels associated with the sites as a
list of strings, e.g. [‘Li1’, ‘Li2’]. Must have the same
length as the species and fractional coords. Defaults to
None for no labels.</p></li>
<li><p><strong>charge_spin_check</strong> (<em>bool</em>) – Whether to check that the charge and
spin multiplicity are compatible with each other. Defaults
to True.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – dictionary containing properties associated
with the whole molecule.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.append">
<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5122-L5147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.append" title="Link to this definition"></a></dt>
<dd><p>Append a site to the molecule.</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>species</strong> – Species of inserted site</p></li>
<li><p><strong>coords</strong> – Coordinates of inserted site</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if inserted site is
too close to an existing site. Defaults to False.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – A dict of properties for the Site.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>New molecule with inserted site.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.apply_operation">
<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5350-L5366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.apply_operation" title="Link to this definition"></a></dt>
<dd><p>Apply a symmetry operation to the molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>symm_op</strong> (<a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><em>SymmOp</em></a>) – Symmetry operation to apply.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self after symmetry operation.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.calculate">
<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gfn2-xtb'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5506-L5520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.calculate" title="Link to this definition"></a></dt>
<dd><p>Perform an ASE calculation.</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>calculator</strong> – An ASE Calculator or “gfn2-xtb”. Defaults to ‘gfn2-xtb’.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – whether to print stdout. Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ASE Calculator instance with a results attribute containing the output.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Calculator</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.insert">
<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5186-L5216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.insert" title="Link to this definition"></a></dt>
<dd><p>Insert a site to the molecule.</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>idx</strong> (<em>int</em>) – Index to insert site</p></li>
<li><p><strong>species</strong> – species of inserted site</p></li>
<li><p><strong>coords</strong> (<em>3x1 array</em>) – coordinates of inserted site</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if inserted site is
too close to an existing site. Defaults to True.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Dict of properties for the Site.</p></li>
<li><p><strong>label</strong> (<em>str</em>) – Label of inserted site</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>New molecule with inserted site.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.perturb">
<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5328-L5348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.perturb" title="Link to this definition"></a></dt>
<dd><p>Perform a random perturbation of the sites in a structure to break
symmetries.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>distance</strong> (<em>float</em>) – Distance in angstroms by which to perturb each site.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with perturbed sites.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.relax">
<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5467-L5504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.relax" title="Link to this definition"></a></dt>
<dd><p>Perform a molecule relaxation using an ASE calculator.</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>calculator</strong> – An ASE Calculator or a string from the following options: “gfn2-xtb”.
Defaults to ‘gfn2-xtb’.</p></li>
<li><p><strong>optimizer</strong> (<em>str</em>) – name of the ASE optimizer class to use</p></li>
<li><p><strong>steps</strong> (<em>int</em>) – max number of steps for relaxation. Defaults to 500.</p></li>
<li><p><strong>fmax</strong> (<em>float</em>) – total force tolerance for relaxation convergence.
Defaults to 0.1 eV/A.</p></li>
<li><p><strong>opt_kwargs</strong> (<em>dict</em>) – kwargs for the ASE optimizer class.</p></li>
<li><p><strong>return_trajectory</strong> (<em>bool</em>) – Whether to return the trajectory of relaxation.
Defaults to False.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – whether to print out relaxation steps. Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Relaxed Molecule or if return_trajectory=True,</dt><dd><p>2-tuple of Molecule and ASE TrajectoryObserver.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a> | tuple[<a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a>, <a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory">Trajectory</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_sites">
<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5243-L5253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_sites" title="Link to this definition"></a></dt>
<dd><p>Delete sites with at indices.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>indices</strong> – Sequence of indices of sites to delete.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with sites removed.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_species">
<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5218-L5241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_species" title="Link to this definition"></a></dt>
<dd><p>Remove all occurrences of a species from a molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>species</strong> – Species to remove.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with species removed.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.rotate_sites">
<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5286-L5326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.rotate_sites" title="Link to this definition"></a></dt>
<dd><p>Rotate specific sites by some angle around vector at anchor.</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>indices</strong> (<em>list</em>) – Site indices on which to perform the rotation.</p></li>
<li><p><strong>theta</strong> (<em>float</em>) – Angle in radians.</p></li>
<li><p><strong>axis</strong> (<em>3x1 array</em>) – Rotation axis vector.</p></li>
<li><p><strong>anchor</strong> (<em>3x1 array</em>) – Point of rotation.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with rotated sites.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.set_charge_and_spin">
<span class="sig-name descname"><span class="pre">set_charge_and_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5149-L5184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.set_charge_and_spin" title="Link to this definition"></a></dt>
<dd><p>Set the charge and spin multiplicity.</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>charge</strong> (<em>int</em>) – Charge for the molecule. Defaults to 0.</p></li>
<li><p><strong>spin_multiplicity</strong> (<em>int</em>) – Spin multiplicity for molecule.
Defaults to None, which means that the spin multiplicity is
set to 1 if the molecule has no unpaired electrons and to 2
if there are unpaired electrons.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with new charge and spin multiplicity set.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.substitute">
<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5368-L5465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.substitute" title="Link to this definition"></a></dt>
<dd><p>Substitute atom at index with a functional group.</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>index</strong> (<em>int</em>) – Index of atom to substitute.</p></li>
<li><p><strong>func_group</strong> – <p>Substituent molecule. There are two options:</p>
<ol class="arabic simple">
<li><p>Providing an actual molecule as the input. The first atom
must be a DummySpecies X, indicating the position of
nearest neighbor. The second atom must be the next
nearest atom. For example, for a methyl group
substitution, func_group should be X-CH3, where X is the
first site and C is the second site. What the code will
do is to remove the index site, and connect the nearest
neighbor to the C atom in CH3. The X-C bond indicates the
directionality to connect the atoms.</p></li>
<li><p>A string name. The molecule will be obtained from the
relevant template in func_groups.json.</p></li>
</ol>
</p></li>
<li><p><strong>bond_order</strong> (<em>int</em>) – A specified bond order to calculate the bond
length between the attached functional group and the nearest
neighbor site. Defaults to 1.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self after substitution.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.translate_sites">
<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5255-L5284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.translate_sites" title="Link to this definition"></a></dt>
<dd><p>Translate specific sites by some vector, keeping the sites within the
unit cell.</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>indices</strong> (<em>list</em>) – List of site indices on which to perform the
translation.</p></li>
<li><p><strong>vector</strong> (<em>3x1 array</em>) – Translation vector for sites.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with translated sites.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule">Molecule</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Neighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/structure.py#L82-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><code class="xref py py-class docutils literal notranslate"><span class="pre">Site</span></code></a></p>
<p>Simple Site subclass to contain a neighboring atom that skips all the unnecessary checks for speed. Can be
used as a fixed-length tuple of size 3 to retain backwards compatibility with past use cases.</p>
<blockquote>
<div><p>(site, nn_distance, index).</p>
</div></blockquote>
<p>In future, usage should be to call attributes, e.g. Neighbor.index, Neighbor.distance, etc.</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>species</strong> – Same as Site</p></li>
<li><p><strong>coords</strong> – Same as Site, but must be fractional.</p></li>
<li><p><strong>properties</strong> – Same as Site</p></li>
<li><p><strong>nn_distance</strong> – Distance to some other Site.</p></li>
<li><p><strong>index</strong> – Index within structure.</p></li>
<li><p><strong>label</strong> – Label for the site. Defaults to None.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L124-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.as_dict" title="Link to this definition"></a></dt>
<dd><p>Note that method calls the super of Site, which is MSONable itself.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L128-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.from_dict" title="Link to this definition"></a></dt>
<dd><p>Get a Neighbor from a dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – MSONable dict format.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Neighbor</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicNeighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/structure.py#L141-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><code class="xref py py-class docutils literal notranslate"><span class="pre">PeriodicSite</span></code></a></p>
<p>Simple PeriodicSite subclass to contain a neighboring atom that skips all
the unnecessary checks for speed. Can be used as a fixed-length tuple of
size 4 to retain backwards compatibility with past use cases:</p>
<blockquote>
<div><p>(site, distance, index, image).</p>
</div></blockquote>
<p>Should access attributes in the future, e.g. PeriodicNeighbor.index,
PeriodicNeighbor.distance, etc.</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>species</strong> (<a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Same as PeriodicSite</p></li>
<li><p><strong>coords</strong> (<em>np.ndarray</em>) – Same as PeriodicSite, but must be fractional.</p></li>
<li><p><strong>lattice</strong> (<a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – Same as PeriodicSite</p></li>
<li><p><strong>properties</strong> (<em>dict</em><em>, </em><em>optional</em>) – Same as PeriodicSite. Defaults to None.</p></li>
<li><p><strong>nn_distance</strong> (<em>float</em><em>, </em><em>optional</em>) – Distance to some other Site.. Defaults to 0.0.</p></li>
<li><p><strong>index</strong> (<em>int</em><em>, </em><em>optional</em>) – Index within structure.. Defaults to 0.</p></li>
<li><p><strong>image</strong> (<em>tuple</em><em>, </em><em>optional</em>) – PeriodicImage. Defaults to (0, 0, 0).</p></li>
<li><p><strong>label</strong> (<em>str</em><em>, </em><em>optional</em>) – Label for the site. Defaults to None.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L195-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.as_dict" title="Link to this definition"></a></dt>
<dd><p>Note that method calls the super of Site, which is MSONable itself.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.coords">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.coords" title="Link to this definition"></a></dt>
<dd><p>Cartesian coords.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L199-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.from_dict" title="Link to this definition"></a></dt>
<dd><p>Get a PeriodicNeighbor from a dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – MSONable dict format.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PeriodicNeighbor</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L212-L1009"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>Basic SiteCollection. Essentially a sequence of Sites or PeriodicSites.
This serves as a base class for Molecule (a collection of Site, i.e., no
periodicity) and Structure (a collection of PeriodicSites, i.e.,
periodicity). Not meant to be instantiated directly.</p>
<p>Init a SiteCollection.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.DISTANCE_TOLERANCE">
<span class="sig-name descname"><span class="pre">DISTANCE_TOLERANCE</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.DISTANCE_TOLERANCE" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element">
<span class="sig-name descname"><span class="pre">add_oxidation_state_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L630-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element" title="Link to this definition"></a></dt>
<dd><p>Add oxidation states.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>oxidation_states</strong> (<em>dict</em>) – Dict of oxidation states.
e.g. {“Li”:1, “Fe”:2, “P”:5, “O”:-2}</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError if oxidation states are not specified for all elements.</strong> – </p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>self with oxidation states.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection">SiteCollection</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess">
<span class="sig-name descname"><span class="pre">add_oxidation_state_by_guess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L691-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess" title="Link to this definition"></a></dt>
<dd><p>Decorates the structure with oxidation state, guessing
using Composition.oxi_state_guesses(). If multiple guesses are found
we take the first one.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>**kwargs</strong> – parameters to pass into oxi_state_guesses()</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site">
<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L653-L678"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site" title="Link to this definition"></a></dt>
<dd><p>Add oxidation states to a structure by site.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>oxidation_states</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – List of oxidation states.
E.g. [1, 1, 1, 1, 2, 2, 2, 2, 5, 5, 5, 5, -2, -2, -2, -2]</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError if oxidation states are not specified for all sites.</strong> – </p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>self with oxidation states.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection">SiteCollection</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_site_property">
<span class="sig-name descname"><span class="pre">add_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L544-L569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_site_property" title="Link to this definition"></a></dt>
<dd><p>Add a property to a site. Note: This is the preferred method
for adding magnetic moments, selective dynamics, and related
site-specific properties to a structure/molecule object.</p>
<p class="rubric">Examples</p>
<p>structure.add_site_property(“magmom”, [1.0, 0.0])
structure.add_site_property(“selective_dynamics”, [[True, True, True], [False, False, False]])</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>property_name</strong> (<em>str</em>) – The name of the property to add.</p></li>
<li><p><strong>values</strong> (<em>list</em>) – A sequence of values. Must be same length as
number of sites.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – if len(values) != number of sites.</p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>self with site property added.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection">SiteCollection</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_spin_by_element">
<span class="sig-name descname"><span class="pre">add_spin_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L705-L725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_element" title="Link to this definition"></a></dt>
<dd><p>Add spin states to structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>spins</strong> (<em>dict</em>) – Dict of spins associated with elements or species,
e.g. {“Ni”:+5} or {“Ni2+”:5}</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_spin_by_site">
<span class="sig-name descname"><span class="pre">add_spin_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L727-L744"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_site" title="Link to this definition"></a></dt>
<dd><p>Add spin states to structure by site.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>spins</strong> (<em>list</em>) – e.g. [+5, -5, 0, 0]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.alphabetical_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.alphabetical_formula" title="Link to this definition"></a></dt>
<dd><p>The formula as a string.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.atomic_numbers">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_numbers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.atomic_numbers" title="Link to this definition"></a></dt>
<dd><p>Tuple of atomic numbers.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.cart_coords">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.cart_coords" title="Link to this definition"></a></dt>
<dd><p>An np.array of the Cartesian coordinates of sites in the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.charge">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.charge" title="Link to this definition"></a></dt>
<dd><p>The net charge of the structure based on oxidation states. If
Elements are found, a charge of 0 is assumed.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.chemical_system">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system" title="Link to this definition"></a></dt>
<dd><p>The chemical system of the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.chemical_system_set">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system_set" title="Link to this definition"></a></dt>
<dd><p>The set of chemical systems in the structure. E.g. {“Al”, “Ga”, “In”, “N”} for
a AlGaInN quaternary.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.composition">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.composition" title="Link to this definition"></a></dt>
<dd><p>The structure’s corresponding Composition object.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.copy">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L255-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.copy" title="Link to this definition"></a></dt>
<dd><p>Get a copy of itself. Concrete subclasses should implement this
method.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.distance_matrix">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.distance_matrix" title="Link to this definition"></a></dt>
<dd><p>The distance matrix between all sites in the structure. For
periodic structures, this is overwritten to return the nearest image
distance.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.elements">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.elements" title="Link to this definition"></a></dt>
<dd><p>The elements in the structure as a list of Element objects.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.extract_cluster">
<span class="sig-name descname"><span class="pre">extract_cluster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L757-L781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.extract_cluster" title="Link to this definition"></a></dt>
<dd><p>Extract a cluster of atoms based on bond lengths.</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>target_sites</strong> (<em>list</em><em>[</em><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><em>Site</em></a><em>]</em>) – Initial sites from which to nucleate cluster.</p></li>
<li><p><strong>**kwargs</strong> – kwargs passed through to CovalentBond.is_bonded.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>list[Site/PeriodicSite] Cluster of atoms.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.formula" title="Link to this definition"></a></dt>
<dd><p>The formula as a string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_ase_atoms">
<span class="sig-name descname"><span class="pre">from_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L998-L1009"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms" title="Link to this definition"></a></dt>
<dd><p>Convert ase.Atoms to pymatgen Structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>kwargs</strong> – Passed to AseAtomsAdaptor.get_structure.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_file">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L538-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_file" title="Link to this definition"></a></dt>
<dd><p>Read in SiteCollection from a filename.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_str">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L532-L536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_str" title="Link to this definition"></a></dt>
<dd><p>Read in SiteCollection from a string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_angle">
<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L470-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_angle" title="Link to this definition"></a></dt>
<dd><p>Get angle specified by three sites.</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>i</strong> – 1st site index</p></li>
<li><p><strong>j</strong> – 2nd site index</p></li>
<li><p><strong>k</strong> – 3rd site index</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Angle in degrees.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_dihedral">
<span class="sig-name descname"><span class="pre">get_dihedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L485-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_dihedral" title="Link to this definition"></a></dt>
<dd><p>Get dihedral angle specified by four sites.</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>i</strong> (<em>int</em>) – 1st site index</p></li>
<li><p><strong>j</strong> (<em>int</em>) – 2nd site index</p></li>
<li><p><strong>k</strong> (<em>int</em>) – 3rd site index</p></li>
<li><p><strong>l</strong> (<em>int</em>) – 4th site index</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Dihedral angle in degrees.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_distance">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L262-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_distance" title="Link to this definition"></a></dt>
<dd><p>Get distance between sites at index i and j.</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>i</strong> – 1st site index</p></li>
<li><p><strong>j</strong> – 2nd site index</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Distance between sites at index i and index j.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.group_by_types">
<span class="sig-name descname"><span class="pre">group_by_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L330-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.group_by_types" title="Link to this definition"></a></dt>
<dd><p>Iterate over species grouped by type.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.indices_from_symbol">
<span class="sig-name descname"><span class="pre">indices_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L337-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.indices_from_symbol" title="Link to this definition"></a></dt>
<dd><p>Get a tuple with the sequential indices of the sites
that contain an element with the given chemical symbol.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.is_ordered">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_ordered" title="Link to this definition"></a></dt>
<dd><p>Check if structure is ordered, meaning no partial occupancies in any
of the sites.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.is_valid">
<span class="sig-name descname"><span class="pre">is_valid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L504-L519"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_valid" title="Link to this definition"></a></dt>
<dd><p>True if SiteCollection does not contain atoms that are too close
together. Note that the distance definition is based on type of
SiteCollection. Cartesian distances are used for non-periodic
Molecules, while PBC is taken into account for periodic structures.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tol</strong> (<em>float</em>) – Distance tolerance. Default is 0.5 Angstrom, which is fairly large.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if SiteCollection does not contain atoms that are too close together.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.labels">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.labels" title="Link to this definition"></a></dt>
<dd><p>Site labels as a list.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.n_elems">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_elems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.n_elems" title="Link to this definition"></a></dt>
<dd><p>Number of types of atoms.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.ntypesp">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ntypesp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.ntypesp" title="Link to this definition"></a></dt>
<dd><p>Number of types of atoms.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.num_sites">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.num_sites" title="Link to this definition"></a></dt>
<dd><p>Number of sites.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.reduced_formula">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.reduced_formula" title="Link to this definition"></a></dt>
<dd><p>The reduced formula as a string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.relabel_sites">
<span class="sig-name descname"><span class="pre">relabel_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_uniq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L374-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.relabel_sites" title="Link to this definition"></a></dt>
<dd><p>Relabel sites to ensure they are unique.</p>
<p>Site labels are updated in-place, and relabeled by suffixing _1, _2, …, _n for duplicates.
Call Structure.copy().relabel_sites() to avoid modifying the original structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ignore_uniq</strong> (<em>bool</em>) – If True, do not relabel sites that already have unique labels.
Defaults to False.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with relabeled sites.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection">SiteCollection</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_oxidation_states">
<span class="sig-name descname"><span class="pre">remove_oxidation_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L680-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_oxidation_states" title="Link to this definition"></a></dt>
<dd><p>Removes oxidation states from a structure.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_site_property">
<span class="sig-name descname"><span class="pre">remove_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L571-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_site_property" title="Link to this definition"></a></dt>
<dd><p>Removes a property to a site.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>property_name</strong> (<em>str</em>) – The name of the property to remove.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with property removed.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection">SiteCollection</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_spin">
<span class="sig-name descname"><span class="pre">remove_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L746-L755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_spin" title="Link to this definition"></a></dt>
<dd><p>Remove spin states from structure.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.replace_species">
<span class="sig-name descname"><span class="pre">replace_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_mapping</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L585-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.replace_species" title="Link to this definition"></a></dt>
<dd><p>Replace species.</p>
<p>Note that this resets the label of any affected site to species_string.</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>species_mapping</strong> (<em>dict</em>) – Species to swap. Species can be elements too. e.g.
{Element(“Li”): Element(“Na”)} performs a Li for Na substitution. The second species can
be a sp_and_occu dict. For example, a site with 0.5 Si that is passed the mapping
{Element(‘Si’): {Element(‘Ge’): 0.75, Element(‘C’): 0.25} } will have .375 Ge and .125 C.</p></li>
<li><p><strong>in_place</strong> (<em>bool</em>) – Whether to perform the substitution in place or modify a copy.
Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self or new SiteCollection (depending on in_place) with species replaced.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection">SiteCollection</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.site_properties">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.site_properties" title="Link to this definition"></a></dt>
<dd><p>The site properties as a dict of sequences.
E.g. {“magmom”: (5, -5), “charge”: (-4, 4)}.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.sites">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.sites" title="Link to this definition"></a></dt>
<dd><p>The sites in the Structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.species">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species" title="Link to this definition"></a></dt>
<dd><p>Only works for ordered structures.</p>
<dl class="field-list simple">
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>AttributeError</strong> – If structure is disordered.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>species at each site of the structure.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species">Species</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.species_and_occu">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_and_occu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species_and_occu" title="Link to this definition"></a></dt>
<dd><p>List of species and occupancies at each site of the structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.symbol_set">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.symbol_set" title="Link to this definition"></a></dt>
<dd><p>Tuple with the set of chemical symbols.
Note that len(symbol_set) == len(types_of_specie).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'aims'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L521-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to" title="Link to this definition"></a></dt>
<dd><p>Generate string representations (cif, json, poscar, ….) of SiteCollections (e.g.,
molecules / structures). Should return str or None if written to a file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_ase_atoms">
<span class="sig-name descname"><span class="pre">to_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L985-L996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms" title="Link to this definition"></a></dt>
<dd><p>Convert the structure/molecule to an ase.Atoms object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>kwargs</strong> – Passed to ase.Atoms init.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ase.Atoms</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_file">
<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'aims'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L528-L530"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_file" title="Link to this definition"></a></dt>
<dd><p>A more intuitive alias for .to().</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.types_of_specie">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_specie" title="Link to this definition"></a></dt>
<dd><p>Specie -> Species rename, to maintain backwards compatibility.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.types_of_species">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_species" title="Link to this definition"></a></dt>
<dd><p>Tuple of types of species.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/structure.py#L4120-L5013"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">IStructure</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
<p>Mutable version of structure.</p>
<p>Create a periodic structure.</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>lattice</strong> – The lattice, either as a pymatgen.core.Lattice or
simply as any 2D array. Each row should correspond to a lattice
vector. e.g. [[10,0,0], [20,10,0], [0,0,30]] specifies a
lattice with lattice vectors [10,0,0], [20,10,0] and [0,0,30].</p></li>
<li><p><strong>species</strong> – <p>List of species on each site. Can take in flexible input,
including:</p>
<ol class="lowerroman simple">
<li><p>A sequence of element / species specified either as string
symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g. (3, 56, …) or actual Element or Species objects.</p></li>
<li><p>List of dict of elements/species and occupancies, e.g.
[{“Fe” : 0.5, “Mn”:0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> (<em>Nx3 array</em>) – list of fractional/cartesian coordinates of
each species.</p></li>
<li><p><strong>charge</strong> (<em>float</em>) – overall charge of the structure. Defaults to behavior
in SiteCollection where total charge is the sum of the oxidation
states.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 0.01 Ang apart. Defaults to False.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Whether to map all sites into the unit cell,
i.e., fractional coords between 0 and 1. Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as a
dict of sequences, e.g. {“magmom”:[5,5,5,5]}. The sequences
have to be the same length as the atomic species and
fractional_coords. Defaults to None for no properties.</p></li>
<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels associated with the sites as a
list of strings, e.g. [‘Li1’, ‘Li2’]. Must have the same
length as the species and fractional coords. Defaults to
None for no labels.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Properties associated with the whole structure.
Will be serialized when writing the structure to JSON or YAML but is
lost when converting to other formats.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.append">
<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4278-L4307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.append" title="Link to this definition"></a></dt>
<dd><p>Append a site to the structure.</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>species</strong> – Species of inserted site</p></li>
<li><p><strong>coords</strong> (<em>3x1 array</em>) – Coordinates of inserted site</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Whether coordinates are cartesian.
Defaults to False.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if inserted site is
too close to an existing site. Defaults to False.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Properties of the site.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>New structure with inserted site.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_operation">
<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4538-L4584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_operation" title="Link to this definition"></a></dt>
<dd><p>Apply a symmetry operation to the structure in place and return the modified
structure. The lattice is operated on by the rotation matrix only.
Coords are operated in full and then transformed to the new lattice.</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>symm_op</strong> (<a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><em>SymmOp</em></a>) – Symmetry operation to apply.</p></li>
<li><p><strong>fractional</strong> (<em>bool</em>) – Whether the symmetry operation is applied in
fractional space. Defaults to False, i.e., symmetry operation
is applied in Cartesian coordinates.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>post-operation structure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_strain">
<span class="sig-name descname"><span class="pre">apply_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4586-L4605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_strain" title="Link to this definition"></a></dt>
<dd><p>Apply a strain to the lattice.</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>strain</strong> (<em>float</em><em> or </em><em>list</em>) – Amount of strain to apply. Can be a float,
or a sequence of 3 numbers. e.g. 0.01 means all lattice
vectors are increased by 1%. This is equivalent to calling
modify_lattice with a lattice with lattice parameters that
are 1% larger.</p></li>
<li><p><strong>inplace</strong> (<em>bool</em>) – True applies the strain in-place, False returns a
Structure copy. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self if inplace=True else new structure with strain applied.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.calculate">
<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4923-L4938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.calculate" title="Link to this definition"></a></dt>
<dd><p>Perform an ASE calculation.</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>calculator</strong> – An ASE Calculator or a string from the following options: “m3gnet”.
Defaults to ‘m3gnet’, i.e. the M3GNet universal potential.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – whether to print stdout. Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ASE Calculator instance with a results attribute containing the output.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Calculator</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.from_prototype">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prototype</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prototype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4940-L5013"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.from_prototype" title="Link to this definition"></a></dt>
<dd><p>Rapidly construct common prototype structures.</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>prototype</strong> – Name of prototype. e.g. cubic, rocksalt, perovksite etc.</p></li>
<li><p><strong>species</strong> – List of species corresponding to symmetrically distinct sites.</p></li>
<li><p><strong>**kwargs</strong> – Lattice parameters, e.g. a = 3.0, b = 4, c = 5. Only the required lattice parameters need to be
specified. For example, if it is a cubic prototype, only a needs to be specified.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>with given prototype and species.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.insert">
<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4309-L4345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.insert" title="Link to this definition"></a></dt>
<dd><p>Insert a site to the structure.</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>idx</strong> (<em>int</em>) – Index to insert site</p></li>
<li><p><strong>species</strong> (<em>species-like</em>) – Species of inserted site</p></li>
<li><p><strong>coords</strong> (<em>3x1 array</em>) – Coordinates of inserted site</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Whether coordinates are cartesian.
Defaults to False.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if inserted site is too close to
an existing site. Controlled by self.DISTANCE_TOLERANCE. Defaults to False.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Properties associated with the site.</p></li>
<li><p><strong>label</strong> (<em>str</em>) – Label associated with the site.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>New structure with inserted site.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.lattice">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.lattice" title="Link to this definition"></a></dt>
<dd><p>Lattice associated with structure.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.make_supercell">
<span class="sig-name descname"><span class="pre">make_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4747-L4786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.make_supercell" title="Link to this definition"></a></dt>
<dd><p>Create a supercell.</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>scaling_matrix</strong> (<em>ArrayLike</em>) – <p>A scaling matrix for transforming the lattice
vectors. Has to be all integers. Several options are possible:</p>
<ol class="loweralpha simple">
<li><p>A full 3x3 scaling matrix defining the linear combination
the old lattice vectors. e.g. [[2,1,0],[0,3,0],[0,0,
1]] generates a new structure with lattice vectors a’ =
2a + b, b’ = 3b, c’ = c where a, b, and c are the lattice
vectors of the original structure.</p></li>
<li><p>An sequence of three scaling factors. e.g. [2, 1, 1]
specifies that the supercell should have dimensions 2a x b x
c.</p></li>
<li><p>A number, which simply scales all lattice vectors by the
same factor.</p></li>
</ol>
</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Whether or not to fold sites back into the unit cell
if they have fractional coords > 1. Defaults to True.</p></li>
<li><p><strong>in_place</strong> (<em>bool</em>) – Whether to perform the operation in-place or to return
a new Structure object. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self if in_place is True else self.copy() after making supercell</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.merge_sites">
<span class="sig-name descname"><span class="pre">merge_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'delete'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'sum'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4802-L4864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.merge_sites" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Merges sites (by adding occupancies) within tolerance and removes</dt><dd><p>site properties in “sum/delete” modes.</p>
</dd>
</dl>
<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>tol</strong> (<em>float</em>) – Tolerance for distance to merge sites.</p></li>
<li><p><strong>mode</strong> (<em>"sum"</em><em> | </em><em>"delete"</em><em> | </em><em>"average"</em>) – Only first letter is considered at this moment.
- “delete”: delete duplicate sites.
- “sum”: sum the occupancies for the sites.
- “average”: delete the site but average the properties if it’s numerical.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure with merged sites.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.perturb">
<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4717-L4745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.perturb" title="Link to this definition"></a></dt>
<dd><p>Perform a random perturbation of the sites in a structure to break
symmetries. Modifies the structure in place.</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>distance</strong> (<em>float</em>) – Distance in angstroms by which to perturb each site.</p></li>
<li><p><strong>min_distance</strong> (<em>None</em><em>, </em><em>int</em><em>, or </em><em>float</em>) – if None, all displacements will
be equal amplitude. If int or float, perturb each site a distance drawn
from the uniform distribution between ‘min_distance’ and ‘distance’.</p></li>
<li><p><strong>seed</strong> (<em>int</em>) – Seed for the random number generator. Defaults to 0.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with perturbed sites.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.relax">
<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4878-L4921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.relax" title="Link to this definition"></a></dt>
<dd><p>Perform a crystal structure relaxation using an ASE calculator.</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>calculator</strong> – An ASE Calculator or a string from the following options: “m3gnet”.
Defaults to ‘m3gnet’, i.e. the M3GNet universal potential.</p></li>
<li><p><strong>relax_cell</strong> (<em>bool</em>) – whether to relax the lattice cell. Defaults to True.</p></li>
<li><p><strong>optimizer</strong> (<em>str</em>) – name of the ASE optimizer class to use</p></li>
<li><p><strong>steps</strong> (<em>int</em>) – max number of steps for relaxation. Defaults to 500.</p></li>
<li><p><strong>fmax</strong> (<em>float</em>) – total force tolerance for relaxation convergence.
Here fmax is a sum of force and stress forces. Defaults to 0.1.</p></li>
<li><p><strong>stress_weight</strong> (<em>float</em>) – the stress weight for relaxation with M3GNet.
Defaults to 0.01.</p></li>
<li><p><strong>opt_kwargs</strong> (<em>dict</em>) – kwargs for the ASE optimizer class.</p></li>
<li><p><strong>return_trajectory</strong> (<em>bool</em>) – Whether to return the trajectory of relaxation.
Defaults to False.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – whether to print out relaxation steps. Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Relaxed structure or if return_trajectory=True,</dt><dd><p>2-tuple of Structure and matgl TrajectoryObserver.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a> | tuple[<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a>, <a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory">Trajectory</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_sites">
<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4525-L4536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_sites" title="Link to this definition"></a></dt>
<dd><p>Delete sites with at indices.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>indices</strong> – Sequence of indices of sites to delete.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with sites removed.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_species">
<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4497-L4523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_species" title="Link to this definition"></a></dt>
<dd><p>Remove all occurrences of several species from a structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>species</strong> – Sequence of species to remove, e.g. [“Li”, “Na”].</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with species removed.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.replace">
<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4347-L4382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.replace" title="Link to this definition"></a></dt>
<dd><p>Replace a single site. Takes either a species or a dict of species and
occupations.</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>idx</strong> (<em>int</em>) – Index of the site in the sites list.</p></li>
<li><p><strong>species</strong> (<em>species-like</em>) – Species of replacement site</p></li>
<li><p><strong>coords</strong> (<em>3x1 array</em>) – Coordinates of replacement site. If None,
the current coordinates are assumed.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Whether coordinates are cartesian.
Defaults to False.</p></li>
<li><p><strong>properties</strong> (<em>dict</em>) – Properties associated with the site.</p></li>
<li><p><strong>label</strong> (<em>str</em>) – Label associated with the site.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with replaced site.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.rotate_sites">
<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4664-L4715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.rotate_sites" title="Link to this definition"></a></dt>
<dd><p>Rotate specific sites by some angle around vector at anchor. Modifies
the structure in place.</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>indices</strong> (<em>list</em>) – Site indices on which to perform the rotation.</p></li>
<li><p><strong>theta</strong> (<em>float</em>) – Angle in radians.</p></li>
<li><p><strong>axis</strong> (<em>3x1 array</em>) – Rotation axis vector.</p></li>
<li><p><strong>anchor</strong> (<em>3x1 array</em>) – Point of rotation.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Whether new sites are transformed to unit cell</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with rotated sites.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.scale_lattice">
<span class="sig-name descname"><span class="pre">scale_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4788-L4800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.scale_lattice" title="Link to this definition"></a></dt>
<dd><p>Perform scaling of the lattice vectors so that length proportions
and angles are preserved.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>volume</strong> (<em>float</em>) – New volume of the unit cell in A^3.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with scaled lattice.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.set_charge">
<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4866-L4876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.set_charge" title="Link to this definition"></a></dt>
<dd><p>Set the overall structure charge.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>new_charge</strong> (<em>float</em>) – new charge to set</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with new charge set.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.sort">
<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4607-L4625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.sort" title="Link to this definition"></a></dt>
<dd><p>Sort a structure in place. The parameters have the same meaning as in
list.sort(). By default, sites are sorted by the electronegativity of
the species. The difference between this method and
get_sorted_structure (which also works in IStructure) is that the
latter returns a new Structure, while this modifies the original.</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>key</strong> – Specifies a function of one argument that is used to extract
a comparison key from each list element: key=str.lower. The
default value is None (compare the elements directly).</p></li>
<li><p><strong>reverse</strong> (<em>bool</em>) – If set to True, then the list elements are sorted
as if each comparison were reversed.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self sorted.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.substitute">
<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4384-L4495"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.substitute" title="Link to this definition"></a></dt>
<dd><p>Substitute atom at index with a functional group.</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>index</strong> (<em>int</em>) – Index of atom to substitute.</p></li>
<li><p><strong>func_group</strong> – <p>Substituent molecule. There are two options:</p>
<ol class="arabic simple">
<li><p>Providing an actual Molecule as the input. The first atom
must be a DummySpecies X, indicating the position of
nearest neighbor. The second atom must be the next
nearest atom. For example, for a methyl group
substitution, func_group should be X-CH3, where X is the
first site and C is the second site. What the code will
do is to remove the index site, and connect the nearest
neighbor to the C atom in CH3. The X-C bond indicates the
directionality to connect the atoms.</p></li>
<li><p>A string name. The molecule will be obtained from the
relevant template in func_groups.json.</p></li>
</ol>
</p></li>
<li><p><strong>bond_order</strong> (<em>int</em>) – A specified bond order to calculate the bond
length between the attached functional group and the nearest
neighbor site. Defaults to 1.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with functional group attached.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.structure.Structure.translate_sites">
<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L4627-L4662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.translate_sites" title="Link to this definition"></a></dt>
<dd><p>Translate specific sites by some vector, keeping the sites within the
unit cell. Modifies the structure in place.</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>indices</strong> – Integer or List of site indices on which to perform the
translation.</p></li>
<li><p><strong>vector</strong> – Translation vector for sites.</p></li>
<li><p><strong>frac_coords</strong> (<em>bool</em>) – Whether the vector corresponds to fractional or
Cartesian coordinates.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Whether new sites are transformed to unit
cell</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with translated sites.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.core.structure.StructureError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/structure.py#L5523-L5526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.StructureError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Exception class for Structure.
Raised when the structure has problems, e.g. atoms that are too close.</p>
</dd></dl>
</section>
<section id="module-pymatgen.core.surface">
<span id="pymatgen-core-surface-module"></span><h2>pymatgen.core.surface module<a class="headerlink" href="#module-pymatgen.core.surface" title="Link to this heading"></a></h2>
<p>This module implements representation of Slab, SlabGenerator
for generating Slabs, ReconstructionGenerator to generate
reconstructed Slabs, and some related utility functions.</p>
<p>If you use this module, please consider citing the following work:</p>
<blockquote>
<div><ol class="upperalpha simple" start="18">
<li><p>Tran, Z. Xu, B. Radhakrishnan, D. Winston, W. Sun, K. A. Persson,</p></li>
</ol>
<p>S. P. Ong, “Surface Energies of Elemental Crystals”, Scientific Data,
2016, 3:160080, doi: 10.1038/sdata.2016.80.</p>
<p>Sun, W.; Ceder, G. Efficient creation and convergence of surface slabs,
Surface Science, 2013, 617, 53-59, doi:10.1016/j.susc.2013.05.016.</p>
</div></blockquote>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReconstructionGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1718-L1955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator" title="Link 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>Build a reconstructed Slab from a given initial Structure.</p>
<p>This class needs a pre-defined dictionary specifying the parameters
needed such as the SlabGenerator parameters, transformation matrix,
sites to remove/add and slab/vacuum sizes.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.slabgen_params">
<span class="sig-name descname"><span class="pre">slabgen_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.slabgen_params" title="Link to this definition"></a></dt>
<dd><p>Parameters for the SlabGenerator.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.trans_matrix">
<span class="sig-name descname"><span class="pre">trans_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.trans_matrix" title="Link to this definition"></a></dt>
<dd><p>A 3x3 transformation matrix to generate
the reconstructed slab. Only the a and b lattice vectors are
actually changed while the c vector remains the same.
This matrix is what the Wood’s notation is based on.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.reconstruction_json">
<span class="sig-name descname"><span class="pre">reconstruction_json</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.reconstruction_json" title="Link to this definition"></a></dt>
<dd><p>The full JSON or dictionary containing
the instructions for building the slab.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<p>Generate reconstructed slabs from a set of instructions.</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>initial_structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Initial input structure. Note
that to ensure that the Miller indices correspond to usual
crystallographic definitions, you should supply a conventional
unit cell structure.</p></li>
<li><p><strong>min_slab_size</strong> (<em>float</em>) – Minimum Slab size in Angstrom.</p></li>
<li><p><strong>min_vacuum_size</strong> (<em>float</em>) – Minimum vacuum layer size in Angstrom.</p></li>
<li><p><strong>reconstruction_name</strong> (<em>str</em>) – <p>Name of the dict containing the build
instructions. The dictionary can contain any item, however
any instructions archived in pymatgen for public use need
to contain the following keys and items to ensure
compatibility with the ReconstructionGenerator:</p>
<blockquote>
<div><dl class="simple">
<dt>”name” (str): A descriptive name for the reconstruction,</dt><dd><p>typically including the type of structure,
the Miller index, the Wood’s notation and additional
descriptors for the reconstruction.
Example: “fcc_110_missing_row_1x2”</p>
</dd>
<dt>”description” (str): A detailed description of the</dt><dd><p>reconstruction, intended to assist future contributors
in avoiding duplicate entries. Please read the description
carefully before adding to prevent duplications.</p>
</dd>
<dt>”reference” (str): Optional reference to the source of</dt><dd><p>the reconstruction.</p>
</dd>
<dt>”spacegroup” (dict): A dictionary indicating the space group</dt><dd><p>of the reconstruction. e.g. {“symbol”: “Fm-3m”, “number”: 225}.</p>
</dd>
</dl>
<p>”miller_index” ([h, k, l]): Miller index of the reconstruction
“Woods_notation” (str): For a reconstruction, the a and b</p>
<blockquote>
<div><p>lattice may change to accommodate the symmetry.
This notation indicates the change in
the vectors relative to the primitive (p) or
conventional (c) slab cell. E.g. p(2x1).</p>
<p>Reference: Wood, E. A. (1964). Vocabulary of surface
crystallography. Journal of Applied Physics, 35(4),
1306-1312.</p>
</div></blockquote>
<dl class="simple">
<dt>”transformation_matrix” (numpy array): A 3x3 matrix to</dt><dd><p>transform the slab. Only the a and b lattice vectors
should change while the c vector remains the same.</p>
</dd>
<dt>”SlabGenerator_parameters” (dict): A dictionary containing</dt><dd><p>the parameters for the SlabGenerator, excluding the
miller_index, min_slab_size and min_vac_size. As the
Miller index is already specified and the min_slab_size
and min_vac_size can be changed regardless of the
reconstruction type. Having a consistent set of
SlabGenerator parameters allows for the instructions to
be reused.</p>
</dd>
<dt>”points_to_remove” (list[site]): A list of sites to</dt><dd><p>remove where the first two indices are fractional (in a
and b) and the third index is in units of 1/d (in c),
see the below “Notes” for details.</p>
</dd>
<dt>”points_to_add” (list[site]): A list of sites to add</dt><dd><p>where the first two indices are fractional (in a an b) and
the third index is in units of 1/d (in c), see the below
“Notes” for details.</p>
</dd>
<dt>”base_reconstruction” (dict, Optional): A dictionary specifying</dt><dd><p>an existing reconstruction model upon which the current
reconstruction is built to avoid repetition. E.g. the
alpha reconstruction of halites is based on the octopolar
reconstruction but with the topmost atom removed. The dictionary
for the alpha reconstruction would therefore contain the item
“reconstruction_base”: “halite_111_octopolar_2x2”, and
additional sites can be added by “points_to_add”.</p>
</dd>
</dl>
</div></blockquote>
</p></li>
</ul>
</dd>
</dl>
<p class="rubric">Notes</p>
<ol class="arabic simple">
<li><dl class="simple">
<dt>For “points_to_remove” and “points_to_add”, the third index</dt><dd><p>for the c vector is specified in units of 1/d, where d represents
the spacing between atoms along the hkl (the c vector), relative
to the topmost site in the unreconstructed slab. For instance,
a point of [0.5, 0.25, 1] corresponds to the 0.5 fractional
coordinate of a, 0.25 fractional coordinate of b, and a
distance of 1 atomic layer above the topmost site. Similarly,
[0.5, 0.25, -0.5] corresponds to a point half an atomic layer
below the topmost site, and [0.5, 0.25, 0] corresponds to a
point at the same position along c as the topmost site.
This approach is employed because while the primitive units
of a and b remain constant, the user can vary the length
of the c direction by adjusting the slab layer or the vacuum layer.</p>
</dd>
</dl>
</li>
<li><dl class="simple">
<dt>The dictionary should only provide “points_to_remove” and</dt><dd><p>“points_to_add” for the top surface. The ReconstructionGenerator
will modify the bottom surface accordingly to return a symmetric Slab.</p>
</dd>
</dl>
</li>
</ol>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.build_slabs">
<span class="sig-name descname"><span class="pre">build_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1895-L1948"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.build_slabs" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Build reconstructed Slabs by:</dt><dd><ol class="arabic simple">
<li><p>Obtaining the unreconstructed Slab using the specified
parameters for the SlabGenerator.</p></li>
<li><p>Applying the appropriate lattice transformation to the
a and b lattice vectors.</p></li>
<li><p>Remove and then add specified sites from both surfaces.</p></li>
</ol>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The reconstructed slabs.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>list[<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab">Slab</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs">
<span class="sig-name descname"><span class="pre">get_unreconstructed_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1950-L1955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs" title="Link to this definition"></a></dt>
<dd><p>Generate the unreconstructed (super) Slabs.</p>
<p>TODO (@DanielYang59): this should be a private method.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/surface.py#L64-L739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
<p>Hold information for a Slab, with additional
attributes pertaining to slabs, but the init method does not
actually create a slab. Also has additional methods that returns other information
about a Slab such as the surface area, normal, and atom adsorption.</p>
<p>Note that all Slabs have the surface normal oriented perpendicular to the
a and b lattice vectors. This means the lattice vectors a and b are in the
surface plane and the c vector is out of the surface plane (though not
necessarily perpendicular to the surface).</p>
<p>A Structure object with additional information
and methods pertaining to Slabs.</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>lattice</strong> (<em>Lattice/3x3 array</em>) – The lattice, either as a
pymatgen.core.Lattice or simply as any 2D array.
Each row should correspond to a lattice
vector. e.g. [[10,0,0], [20,10,0], [0,0,30]].</p></li>
<li><p><strong>species</strong> (<em>[</em><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a><em>]</em>) – <p>Sequence of species on each site. Can take in
flexible input, including:</p>
<ol class="lowerroman simple">
<li><p>A sequence of element / species specified either as string
symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g. (3, 56, …) or actual Element or Species objects.</p></li>
<li><p>List of dict of elements/species and occupancies, e.g.
[{“Fe”: 0.5, “Mn”: 0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> (<em>Nx3 array</em>) – list of fractional/cartesian coordinates of each species.</p></li>
<li><p><strong>miller_index</strong> (<em>MillerIndex</em>) – Miller index of plane parallel to
surface. Note that this is referenced to the input structure. If
you need this to be based on the conventional cell,
you should supply the conventional structure.</p></li>
<li><p><strong>oriented_unit_cell</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The oriented_unit_cell from which
this Slab is created (by scaling in the c-direction).</p></li>
<li><p><strong>shift</strong> (<em>float</em>) – The NEGATIVE of shift in the c-direction applied
to get the termination.</p></li>
<li><p><strong>scale_factor</strong> (<em>np.ndarray</em>) – scale_factor Final computed scale factor
that brings the parent cell to the surface cell.</p></li>
<li><p><strong>reorient_lattice</strong> (<em>bool</em>) – reorients the lattice parameters such that
the c direction is along the z axis.</p></li>
<li><p><strong>validate_proximity</strong> (<em>bool</em>) – Whether to check if there are sites
that are less than 0.01 Ang apart. Defaults to False.</p></li>
<li><p><strong>reconstruction</strong> (<em>str</em>) – Type of reconstruction. Defaults to None if
the slab is not reconstructed.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Translates fractional coordinates into the
unit cell. Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>site_properties</strong> (<em>dict</em>) – Properties associated with the sites as a
dict of sequences, e.g. {“magmom”:[5,5,5,5]}. The sequences
have to be the same length as the atomic species and
fractional_coords. Defaults to None for no properties.</p></li>
<li><p><strong>energy</strong> (<em>float</em>) – A value for the energy.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.add_adsorbate_atom">
<span class="sig-name descname"><span class="pre">add_adsorbate_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L608-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.add_adsorbate_atom" title="Link to this definition"></a></dt>
<dd><p>Add adsorbate onto the Slab, along the c lattice vector.</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>indices</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – Indices of sites on which to put the adsorbate.
Adsorbate will be placed relative to the center of these sites.</p></li>
<li><p><strong>species</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><em>Element</em></a><em> | </em><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a>) – The species to add.</p></li>
<li><p><strong>distance</strong> (<em>float</em>) – between centers of the adsorbed atom and the
given site in Angstroms, along the c lattice vector.</p></li>
<li><p><strong>specie</strong> – Deprecated argument in #3691. Use ‘species’ instead.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>self with adsorbed atom.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab">Slab</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L244-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.center_of_mass">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.center_of_mass" title="Link to this definition"></a></dt>
<dd><p>The center of mass of the Slab in fractional coordinates.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L257-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.copy" title="Link to this definition"></a></dt>
<dd><p>Get a copy of the Slab, with options to update site properties.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>site_properties</strong> (<em>dict</em>) – Properties to update. The
properties are specified in the same way as the constructor,
i.e., as a dict of the form {property: [values]}.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A copy of the Structure, with optionally new site_properties</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.dipole">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.dipole" title="Link to this definition"></a></dt>
<dd><p>The dipole moment of the Slab in the direction of the surface normal.</p>
<p>Note that the Slab must be oxidation state decorated for this to work properly.
Otherwise, the Slab will always have a dipole moment of 0.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L219-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.from_dict" title="Link 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>dct</strong> – dict.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Created from dict.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab">Slab</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_orthogonal_c_slab">
<span class="sig-name descname"><span class="pre">get_orthogonal_c_slab</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L446-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_orthogonal_c_slab" title="Link to this definition"></a></dt>
<dd><p>Generate a Slab where the normal (c lattice vector) is
forced to be orthogonal to the surface a and b lattice vectors.</p>
<p><strong>Note that this breaks inherent symmetries in the slab.</strong></p>
<p>It should be pointed out that orthogonality is not required to get good
surface energies, but it can be useful in cases where the slabs are
subsequently used for postprocessing of some kind, e.g. generating
grain boundaries or interfaces.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_sorted_structure">
<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L581-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_sorted_structure" title="Link to this definition"></a></dt>
<dd><p>Get a sorted copy of the structure. The parameters have the same
meaning as in list.sort. By default, sites are sorted by the
electronegativity of the species. Note that Slab has to override this
because of the different __init__ args.</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>key</strong> – Specifies a function of one argument that is used to extract
a comparison key from each list element: key=str.lower. The
default value is None (compare the elements directly).</p></li>
<li><p><strong>reverse</strong> (<em>bool</em>) – If set to True, then the list elements are sorted
as if each comparison were reversed.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_surface_sites">
<span class="sig-name descname"><span class="pre">get_surface_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L322-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_surface_sites" title="Link to this definition"></a></dt>
<dd><p>Get the surface sites and their indices in a dictionary.
Useful for analysis involving broken bonds and for finding adsorption sites.</p>
<p>The oriented unit cell of the slab will determine the
coordination number of a typical site.
We use VoronoiNN to determine the coordination number of sites.
Due to the pathological error resulting from some surface sites in the
VoronoiNN, we assume any site that has this error is a surface
site as well. This will only work for single-element systems for now.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tag</strong> (<em>bool</em>) – Add attribute “is_surf_site” (bool)
to all sites of the Slab. Defaults to False.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>A dictionary grouping sites on top and bottom of the slab together.</dt><dd><p>{“top”: [sites with indices], “bottom”: [sites with indices]}</p>
</dd>
</dl>
</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_symmetric_site">
<span class="sig-name descname"><span class="pre">get_symmetric_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ArrayLike</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L398-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_symmetric_site" title="Link to this definition"></a></dt>
<dd><p>Use symmetry operations to find an equivalent site on the other side of
the slab. Works mainly for slabs with Laue symmetry.</p>
<p>This is useful for retaining the non-polar and
symmetric properties of a slab when creating adsorbed
structures or symmetric reconstructions.</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>point</strong> (<em>ArrayLike</em>) – Fractional coordinate of the original site.</p></li>
<li><p><strong>cartesian</strong> (<em>bool</em>) – Use Cartesian coordinates.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Fractional coordinate. A site equivalent to the</dt><dd><p>original site, but on the other side of the slab</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>ArrayLike</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_tasker2_slabs">
<span class="sig-name descname"><span class="pre">get_tasker2_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">same_species_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L477-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_tasker2_slabs" title="Link to this definition"></a></dt>
<dd><p>Get a list of slabs that have been Tasker 2 corrected.</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>tol</strong> (<em>float</em>) – Fractional tolerance to determine if atoms are within same plane.</p></li>
<li><p><strong>same_species_only</strong> (<em>bool</em>) – If True, only those are of the exact same
species as the atom at the outermost surface are considered for moving.
Otherwise, all atoms regardless of species within tol are considered for moving.
Default is True (usually the desired behavior).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Tasker 2 corrected slabs.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab">Slab</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.is_polar">
<span class="sig-name descname"><span class="pre">is_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_dipole_per_unit_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L307-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_polar" title="Link to this definition"></a></dt>
<dd><p>Check if the Slab is polar by computing the normalized dipole per unit area.
Normalized dipole per unit area is used as it is more reliable than
using the absolute value, which varies with surface area.</p>
<p>Note that the Slab must be oxidation state decorated for this to work properly.
Otherwise, the Slab will always have a dipole moment of 0.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tol_dipole_per_unit_area</strong> (<em>float</em>) – A tolerance above which the Slab is
considered polar.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.is_symmetric">
<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L284-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_symmetric" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Check if Slab is symmetric, i.e., contains inversion, mirror on (hkl) plane,</dt><dd><p>or screw axis (rotation and translation) about [hkl].</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>symprec</strong> (<em>float</em>) – Symmetry precision used for SpaceGroup analyzer.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if surfaces are symmetric.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.normal">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.normal" title="Link to this definition"></a></dt>
<dd><p>The surface normal vector of the Slab, normalized to unit length.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.surface_area">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.surface_area" title="Link to this definition"></a></dt>
<dd><p>The surface area of the Slab.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.symmetrically_add_atom">
<span class="sig-name descname"><span class="pre">symmetrically_add_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L644-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_add_atom" title="Link to this definition"></a></dt>
<dd><p>Add a species at a selected site in a Slab. Will also add an
equivalent site on the other side to maintain symmetry.</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>species</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><em>Element</em></a><em> | </em><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><em>Species</em></a>) – The species to add.</p></li>
<li><p><strong>point</strong> (<em>ArrayLike</em>) – The coordinate of the target site.</p></li>
<li><p><strong>specie</strong> – Deprecated argument name in #3691. Use ‘species’ instead.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – If the site is in Cartesian coordinates.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.Slab.symmetrically_remove_atoms">
<span class="sig-name descname"><span class="pre">symmetrically_remove_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L673-L739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_remove_atoms" title="Link to this definition"></a></dt>
<dd><p>Remove sites from a list of indices. Will also remove the
equivalent site on the other side of the slab to maintain symmetry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>indices</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – The indices of the sites to remove.</p>
</dd>
</dl>
<p>TODO(@DanielYang59):
1. Reuse public method get_symmetric_site to get equi sites?
2. If not 1, get_equi_sites has multiple nested loops</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L870-L1568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator" title="Link 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>Generate different slabs using shift values determined by where
a unique termination can be found, along with other criteria such as where a
termination doesn’t break a polyhedral bond. The shift value then indicates
where the slab layer will begin and terminate in the slab-vacuum system.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.oriented_unit_cell">
<span class="sig-name descname"><span class="pre">oriented_unit_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.oriented_unit_cell" title="Link to this definition"></a></dt>
<dd><p>An oriented unit cell of the parent structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.parent">
<span class="sig-name descname"><span class="pre">parent</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.parent" title="Link to this definition"></a></dt>
<dd><p>Parent structure from which Slab was derived.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.lll_reduce">
<span class="sig-name descname"><span class="pre">lll_reduce</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.lll_reduce" title="Link to this definition"></a></dt>
<dd><p>Whether the slabs will be orthogonalized.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.center_slab">
<span class="sig-name descname"><span class="pre">center_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.center_slab" title="Link to this definition"></a></dt>
<dd><p>Whether the slabs will be centered in the slab-vacuum system.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.slab_scale_factor">
<span class="sig-name descname"><span class="pre">slab_scale_factor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.slab_scale_factor" title="Link to this definition"></a></dt>
<dd><p>Scale factor that brings
the parent cell to the surface cell.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.miller_index">
<span class="sig-name descname"><span class="pre">miller_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.miller_index" title="Link to this definition"></a></dt>
<dd><p>Miller index of plane parallel to surface.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.min_slab_size">
<span class="sig-name descname"><span class="pre">min_slab_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_slab_size" title="Link to this definition"></a></dt>
<dd><p>Minimum size of layers containing atoms, in angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.min_vac_size">
<span class="sig-name descname"><span class="pre">min_vac_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_vac_size" title="Link to this definition"></a></dt>
<dd><p>Minimum vacuum layer size, in angstroms.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<p>Calculate the slab scale factor and uses it to generate an
oriented unit cell (OUC) of the initial structure.
Also stores the initial information needed later on to generate a slab.</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>initial_structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Initial input structure. Note that to
ensure that the Miller indices correspond to usual
crystallographic definitions, you should supply a conventional
unit cell structure.</p></li>
<li><p><strong>miller_index</strong> (<em>[</em><em>h</em><em>, </em><em>k</em><em>, </em><em>l</em><em>]</em>) – Miller index of the plane parallel to
the surface. Note that this is referenced to the input structure.
If you need this to be based on the conventional cell,
you should supply the conventional structure.</p></li>
<li><p><strong>min_slab_size</strong> (<em>float</em>) – In Angstroms or number of hkl planes</p></li>
<li><p><strong>min_vacuum_size</strong> (<em>float</em>) – In Angstroms or number of hkl planes</p></li>
<li><p><strong>lll_reduce</strong> (<em>bool</em>) – Whether to perform an LLL reduction on the
final structure.</p></li>
<li><p><strong>center_slab</strong> (<em>bool</em>) – Whether to center the slab in the cell with
equal vacuum spacing from the top and bottom.</p></li>
<li><p><strong>in_unit_planes</strong> (<em>bool</em>) – Whether to set min_slab_size and min_vac_size
in number of hkl planes or Angstrom (default).
Setting in units of planes is useful to ensure some slabs
to have a certain number of layers, e.g. for Cs(100), 10 Ang
will result in a slab with only 2 layers, whereas
Fe(100) will have more layers. The slab thickness
will be in min_slab_size/math.ceil(self._proj_height/dhkl)
multiples of oriented unit cells.</p></li>
<li><p><strong>primitive</strong> (<em>bool</em>) – Whether to reduce generated slabs to
primitive cell. Note this does NOT generate a slab
from a primitive cell, it means that after slab
generation, we attempt to reduce the generated slab to
primitive cell.</p></li>
<li><p><strong>max_normal_search</strong> (<em>int</em>) – If set to a positive integer, the code
will search for a normal lattice vector that is as
perpendicular to the surface as possible, by considering
multiple linear combinations of lattice vectors up to
this value. This has no bearing on surface energies,
but may be useful as a preliminary step to generate slabs
for absorption or other sizes. It may not be the smallest possible
cell for simulation. Normality is not guaranteed, but the oriented
cell will have the c vector as normal as possible to the surface.
The max absolute Miller index is usually sufficient.</p></li>
<li><p><strong>reorient_lattice</strong> (<em>bool</em>) – reorient the lattice such that
the c direction is parallel to the third lattice vector</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.get_slab">
<span class="sig-name descname"><span class="pre">get_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1078-L1194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slab" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>[Private method] Generate a slab based on a given termination</dt><dd><p>coordinate along the lattice c direction.</p>
</dd>
</dl>
<p>You should RARELY use this method directly.</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>shift</strong> (<em>float</em>) – The termination coordinate along the lattice c
direction in fractional coordinates.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance to determine primitive cell.</p></li>
<li><p><strong>energy</strong> (<em>float</em>) – The energy to assign to the slab.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>from a shifted oriented unit cell.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab">Slab</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.get_slabs">
<span class="sig-name descname"><span class="pre">get_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ztol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_out_sym_slabs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1196-L1375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slabs" title="Link to this definition"></a></dt>
<dd><p>Generate slabs with shift values calculated from the internal
gen_possible_terminations func. If the user decide to avoid breaking
any polyhedral bond (by setting <cite>bonds</cite>), any shift value that do so
would be filtered out.</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>bonds</strong> (<em>dict</em>) – A {(species1, species2): max_bond_dist} dict.
For example, PO4 groups may be defined as {(“P”, “O”): 3}.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Fractional tolerance for getting primitive cells
and matching structures.</p></li>
<li><p><strong>ftol</strong> (<em>float</em>) – Threshold for fcluster to check if two atoms are
on the same plane. Default to 0.1 Angstrom in the direction of
the surface normal.</p></li>
<li><p><strong>max_broken_bonds</strong> (<em>int</em>) – Maximum number of allowable broken bonds
for the slab. Use this to limit number of slabs. Defaults to 0,
which means no bonds could be broken.</p></li>
<li><p><strong>symmetrize</strong> (<em>bool</em>) – Whether to enforce the equivalency of slab surfaces.</p></li>
<li><p><strong>repair</strong> (<em>bool</em>) – Whether to repair terminations with broken bonds (True)
or just omit them (False). Default to False as repairing terminations
can lead to many more possible slabs.</p></li>
<li><p><strong>ztol</strong> (<em>float</em>) – Fractional tolerance for determine overlapping z-ranges,
smaller ztol might result in more possible Slabs.</p></li>
<li><p><strong>filter_out_sym_slabs</strong> (<em>bool</em>) – If True filter out identical slabs with different terminations.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>All possible Slabs of a particular surface,</dt><dd><p>sorted by the number of bonds broken.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab">Slab</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.move_to_other_side">
<span class="sig-name descname"><span class="pre">move_to_other_side</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_of_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1451-L1514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.move_to_other_side" title="Link to this definition"></a></dt>
<dd><p>Move surface sites to the opposite surface of the Slab.</p>
<p>If a selected site resides on the top half of the Slab,
it would be moved to the bottom side, and vice versa.
The distance moved is equal to the thickness of the Slab.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>You should only use this method on sites close to the
surface, otherwise it would end up deep inside the
vacuum layer.</p>
</div>
<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>init_slab</strong> (<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><em>Slab</em></a>) – The Slab whose sites would be moved.</p></li>
<li><p><strong>index_of_sites</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – Indices representing
the sites to move.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The Slab with selected sites moved.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab">Slab</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab">
<span class="sig-name descname"><span class="pre">nonstoichiometric_symmetrized_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1516-L1568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab" title="Link to this definition"></a></dt>
<dd><p>Symmetrize the two surfaces of a Slab, but may break the stoichiometry.</p>
<dl>
<dt>How it works:</dt><dd><p>1. Check whether two surfaces of the slab are equivalent.
If the point group of the slab has an inversion symmetry (
ie. belong to one of the Laue groups), then it’s assumed that the
surfaces are equivalent.</p>
<p>2.If not symmetrical, sites at the bottom of the slab will be removed
until the slab is symmetric, which may break the stoichiometry.</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>init_slab</strong> (<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><em>Slab</em></a>) – The initial Slab.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The symmetrized Slabs.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[Slabs]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.repair_broken_bonds">
<span class="sig-name descname"><span class="pre">repair_broken_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1377-L1449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.repair_broken_bonds" title="Link to this definition"></a></dt>
<dd><p>Repair broken bonds (specified by the bonds parameter) due to
slab cleaving, and repair them by moving undercoordinated atoms
to the other surface.</p>
<dl class="simple">
<dt>How it works:</dt><dd><p>For example a P-O4 bond may have P and O(4-x) on one side
of the surface, and Ox on the other side, this method would
first move P (the reference atom) to the other side,
find its missing nearest neighbours (Ox), and move P
and Ox back together.</p>
</dd>
</dl>
<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>slab</strong> (<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><em>Slab</em></a>) – The Slab to repair.</p></li>
<li><p><strong>bonds</strong> (<em>dict</em>) – A {(species1, species2): max_bond_dist} dict.
For example, PO4 groups may be defined as {(“P”, “O”): 3}.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The repaired Slab.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab">Slab</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.surface.center_slab">
<span class="sig-name descname"><span class="pre">center_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L742-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.center_slab" title="Link to this definition"></a></dt>
<dd><p>Relocate the slab to the center such that its center
(the slab region) is close to z=0.5.</p>
<p>This makes it easier to find surface sites and apply
operations like doping.</p>
<dl class="simple">
<dt>There are two possible cases:</dt><dd><p>1. When the slab region is completely positioned between
two vacuum layers in the cell but is not centered, we simply
shift the slab to the center along z-axis.
2. If the slab completely resides outside the cell either
from the bottom or the top, we iterate through all sites that
spill over and shift all sites such that it is now
on the other side. An edge case being, either the top
of the slab is at z = 0 or the bottom is at z = 1.</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>slab</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The slab to center.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The centered slab.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.surface.generate_all_slabs">
<span class="sig-name descname"><span class="pre">generate_all_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_reconstructions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1571-L1692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.generate_all_slabs" title="Link to this definition"></a></dt>
<dd><p>Find all unique Slabs up to a given Miller index.</p>
<p>Slabs oriented along certain Miller indices may be equivalent to
other Miller indices under symmetry operations. To avoid
duplication, such equivalent slabs would be filtered out.
For instance, CsCl has equivalent slabs in the (0,0,1),
(0,1,0), and (1,0,0) directions under symmetry operations.</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>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Initial input structure. To
ensure that the Miller indices correspond to usual
crystallographic definitions, you should supply a
conventional unit cell.</p></li>
<li><p><strong>max_index</strong> (<em>int</em>) – The maximum Miller index to go up to.</p></li>
<li><p><strong>min_slab_size</strong> (<em>float</em>) – The minimum slab size in Angstrom.</p></li>
<li><p><strong>min_vacuum_size</strong> (<em>float</em>) – The minimum vacuum layer thickness in Angstrom.</p></li>
<li><p><strong>bonds</strong> (<em>dict</em>) – A {(species1, species2): max_bond_dist} dict.
For example, PO4 groups may be defined as {(“P”, “O”): 3}.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance for getting primitive cells and
matching structures.</p></li>
<li><p><strong>ftol</strong> (<em>float</em>) – Tolerance in Angstrom for fcluster to check
if two atoms are on the same plane. Default to 0.1 Angstrom
in the direction of the surface normal.</p></li>
<li><p><strong>max_broken_bonds</strong> (<em>int</em>) – Maximum number of allowable broken bonds
for the slab. Use this to limit the number of slabs.
Defaults to zero, which means no bond can be broken.</p></li>
<li><p><strong>lll_reduce</strong> (<em>bool</em>) – Whether to perform an LLL reduction on the
final Slab.</p></li>
<li><p><strong>center_slab</strong> (<em>bool</em>) – Whether to center the slab in the cell with
equal vacuum spacing from the top and bottom.</p></li>
<li><p><strong>primitive</strong> (<em>bool</em>) – Whether to reduce generated slabs to
primitive cell. Note this does NOT generate a slab
from a primitive cell, it means that after slab
generation, we attempt to reduce the generated slab to
primitive cell.</p></li>
<li><p><strong>max_normal_search</strong> (<em>int</em>) – If set to a positive integer, the code
will search for a normal lattice vector that is as
perpendicular to the surface as possible, by considering
multiple linear combinations of lattice vectors up to
this value. This has no bearing on surface energies,
but may be useful as a preliminary step to generate slabs
for absorption or other sizes. It may not be the smallest possible
cell for simulation. Normality is not guaranteed, but the oriented
cell will have the c vector as normal as possible to the surface.
The max absolute Miller index is usually sufficient.</p></li>
<li><p><strong>symmetrize</strong> (<em>bool</em>) – Whether to ensure the surfaces of the
slabs are equivalent.</p></li>
<li><p><strong>repair</strong> (<em>bool</em>) – Whether to repair terminations with broken bonds
or just omit them.</p></li>
<li><p><strong>include_reconstructions</strong> (<em>bool</em>) – Whether to include reconstructed
slabs available in the reconstructions_archive.json file. Defaults to False.</p></li>
<li><p><strong>in_unit_planes</strong> (<em>bool</em>) – Whether to set min_slab_size and min_vac_size
in number of hkl planes or Angstrom (default).
Setting in units of planes is useful to ensure some slabs
to have a certain number of layers, e.g. for Cs(100), 10 Ang
will result in a slab with only 2 layers, whereas
Fe(100) will have more layers. The slab thickness
will be in min_slab_size/math.ceil(self._proj_height/dhkl)
multiples of oriented unit cells.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.surface.get_d">
<span class="sig-name descname"><span class="pre">get_d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1701-L1715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_d" title="Link to this definition"></a></dt>
<dd><p>Determine the z-spacing between the bottom two layers for a Slab.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.surface.get_slab_regions">
<span class="sig-name descname"><span class="pre">get_slab_regions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L797-L867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_slab_regions" title="Link to this definition"></a></dt>
<dd><p>Find the z-ranges for the slab region.</p>
<p>Useful for discerning where the slab ends and vacuum begins
if the slab is not fully within the cell.</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>slab</strong> (<a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><em>Slab</em></a>) – The Slab to analyse.</p></li>
<li><p><strong>blength</strong> (<em>float</em>) – The bond length between atoms in Angstrom.
You generally want this value to be larger than the actual
bond length in order to find atoms that are part of the slab.</p></li>
</ul>
</dd>
</dl>
<p>TODO (@DanielYang59): this should be a method for <cite>Slab</cite>?
TODO (@DanielYang59): maybe project all z coordinates to 1D?</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.surface.get_symmetrically_distinct_miller_indices">
<span class="sig-name descname"><span class="pre">get_symmetrically_distinct_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L2030-L2089"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_distinct_miller_indices" title="Link to this definition"></a></dt>
<dd><p>Find all symmetrically distinct indices below a certain max-index
for a given structure. Analysis is based on the symmetry of the
reciprocal lattice of the structure.</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>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The input structure.</p></li>
<li><p><strong>max_index</strong> (<em>int</em>) – The maximum index. For example, 1 means that
(100), (110), and (111) are returned for the cubic structure.
All other indices are equivalent to one of these.</p></li>
<li><p><strong>return_hkil</strong> (<em>bool</em>) – Whether to return hkil (True) form of Miller
index for hexagonal systems, or hkl (False).</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.surface.get_symmetrically_equivalent_miller_indices">
<span class="sig-name descname"><span class="pre">get_symmetrically_equivalent_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CrystalSystem</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L1958-L2027"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_equivalent_miller_indices" title="Link to this definition"></a></dt>
<dd><p>Get indices for all equivalent sites within a given structure.
Analysis is based on the symmetry of its reciprocal lattice.</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>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure to analyze.</p></li>
<li><p><strong>miller_index</strong> (<em>tuple</em>) – Designates the family of Miller indices
to find. Can be hkl or hkil for hexagonal systems.</p></li>
<li><p><strong>return_hkil</strong> (<em>bool</em>) – Whether to return hkil (True) form of Miller
index for hexagonal systems, or hkl (False).</p></li>
<li><p><strong>system</strong> – The crystal system of the structure.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.surface.hkl_transformation">
<span class="sig-name descname"><span class="pre">hkl_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L2109-L2137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.hkl_transformation" title="Link to this definition"></a></dt>
<dd><p>Transform the Miller index from setting A to B with a transformation matrix.</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>transf</strong> (<em>3x3 array</em>) – The matrix that transforms a lattice from A to B.</p></li>
<li><p><strong>miller_index</strong> (<em>MillerIndex</em>) – The Miller index [h, k, l] to transform.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.surface.miller_index_from_sites">
<span class="sig-name descname"><span class="pre">miller_index_from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/surface.py#L2140-L2174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.miller_index_from_sites" title="Link to this definition"></a></dt>
<dd><p>Get the Miller index of a plane, determined by a given set of coordinates.</p>
<p>A minimum of 3 sets of coordinates are required. If more than 3
coordinates are given, the plane that minimises the distance to all
sites will be calculated.</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>lattice</strong> (<em>matrix</em><em> or </em><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – A 3x3 lattice matrix or <cite>Lattice</cite> object.</p></li>
<li><p><strong>coords</strong> (<em>ArrayLike</em>) – A list or numpy array of coordinates. Can be
Cartesian or fractional coordinates.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether the coordinates are
in Cartesian coordinates, or fractional (False).</p></li>
<li><p><strong>round_dp</strong> (<em>int</em><em>, </em><em>optional</em>) – The number of decimal places to round the
Miller index to.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em><em>, </em><em>optional</em>) – Whether to print warnings.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The Miller index.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[int]</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.tensors">
<span id="pymatgen-core-tensors-module"></span><h2>pymatgen.core.tensors module<a class="headerlink" href="#module-pymatgen.core.tensors" title="Link to this heading"></a></h2>
<p>This module provides a base class Tensor for tensor-like objects and
methods for basic tensor manipulation. It also provides SquareTensor,
which provides basic methods for creating and manipulating rank 2 tensors.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SquareTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/tensors.py#L916-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">Tensor</span></code></a></p>
<p>Base class for doing useful general operations on second rank tensors
(stress, strain etc.).</p>
<p>Create a SquareTensor object. Note that the constructor uses __new__ rather than
__init__ according to the standard method of subclassing numpy ndarrays. Error
is thrown when the class is initialized with non-square matrix.</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>input_array</strong> (<em>3x3 array-like</em>) – the 3x3 array-like
representing the content of the tensor</p></li>
<li><p><strong>vscale</strong> (<em>6x1 array-like</em>) – 6x1 array-like scaling the
Voigt-notation vector with the tensor entries</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.det">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">det</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.det" title="Link to this definition"></a></dt>
<dd><p>Shorthand for the determinant of the SquareTensor.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.get_scaled">
<span class="sig-name descname"><span class="pre">get_scaled</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L996-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.get_scaled" title="Link to this definition"></a></dt>
<dd><p>Scales the tensor by a certain multiplicative scale factor.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>scale_factor</strong> (<em>float</em>) – scalar multiplier to be applied to the
SquareTensor object</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.inv">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.inv" title="Link to this definition"></a></dt>
<dd><p>Shorthand for matrix inverse on SquareTensor.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.is_rotation">
<span class="sig-name descname"><span class="pre">is_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_improper</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L956-L976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.is_rotation" title="Link to this definition"></a></dt>
<dd><p>Test to see if tensor is a valid rotation matrix, performs a
test to check whether the inverse is equal to the transpose
and if the determinant is equal to one within the specified
tolerance.</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>tol</strong> (<em>float</em>) – tolerance to both tests of whether the
the determinant is one and the inverse is equal
to the transpose</p></li>
<li><p><strong>include_improper</strong> (<em>bool</em>) – whether to include improper
rotations in the determination of validity</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.polar_decomposition">
<span class="sig-name descname"><span class="pre">polar_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">side</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'right'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L1013-L1015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.polar_decomposition" title="Link to this definition"></a></dt>
<dd><p>Calculate matrices for polar decomposition.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.principal_invariants">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_invariants</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.principal_invariants" title="Link to this definition"></a></dt>
<dd><p>A list of principal invariants for the tensor,
which are the values of the coefficients of the characteristic
polynomial for the matrix.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.refine_rotation">
<span class="sig-name descname"><span class="pre">refine_rotation</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L978-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.refine_rotation" title="Link to this definition"></a></dt>
<dd><p>Helper method for refining rotation matrix by ensuring
that second and third rows are perpendicular to the first.
Gets new y vector from an orthogonal projection of x onto y
and the new z vector from a cross product of the new x and y.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>rotation</strong> (<em>tol to test for</em>)</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>new rotation matrix</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.trans">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">trans</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.trans" title="Link to this definition"></a></dt>
<dd><p>Shorthand for transpose on SquareTensor.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/tensors.py#L41-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Base class for doing useful general operations on Nth order tensors,
without restrictions on the type (stress, elastic, strain, piezo, etc.).</p>
<p>Create a Tensor object. Note that the constructor uses __new__
rather than __init__ according to the standard method of
subclassing numpy ndarrays.</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>input_array</strong> – (array-like with shape 3^N): array-like representing
a tensor quantity in standard (i.e. non-Voigt) notation</p></li>
<li><p><strong>vscale</strong> – (N x M array-like): a matrix corresponding
to the coefficients of the Voigt-notation tensor</p></li>
<li><p><strong>check_rank</strong> – (int): If not None, checks that input_array’s rank == check_rank.
Defaults to None.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L678-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.as_dict" title="Link to this definition"></a></dt>
<dd><p>Serializes the tensor object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>voigt</strong> (<em>bool</em>) – flag for whether to store entries in Voigt notation.
Defaults to false, as information may be lost in conversion.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>serialized format tensor object</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.average_over_unit_sphere">
<span class="sig-name descname"><span class="pre">average_over_unit_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L171-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.average_over_unit_sphere" title="Link to this definition"></a></dt>
<dd><p>Average the tensor projection over the unit with option for custom quadrature.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>quad</strong> (<em>dict</em>) – quadrature for integration, should be
dictionary with “points” and “weights” keys defaults
to quadpy.sphere.Lebedev(19) as read from file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Average of tensor projected into vectors on the unit sphere</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.convert_to_ieee">
<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L483-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.convert_to_ieee" title="Link to this definition"></a></dt>
<dd><p>Given a structure associated with a tensor, attempts a
calculation of the tensor in IEEE format according to
the 1987 IEEE standards.</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>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – a structure associated with the
tensor to be converted to the IEEE standard</p></li>
<li><p><strong>initial_fit</strong> (<em>bool</em>) – flag to indicate whether initial
tensor is fit to the symmetry of the structure.
Defaults to true. Note that if false, inconsistent
results may be obtained due to symmetrically
equivalent, but distinct transformations
being used in different versions of spglib.</p></li>
<li><p><strong>refine_rotation</strong> (<em>bool</em>) – whether to refine the rotation
produced by the ieee transform generator, default True</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.einsum_sequence">
<span class="sig-name descname"><span class="pre">einsum_sequence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_arrays</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">einsum_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L135-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.einsum_sequence" title="Link to this definition"></a></dt>
<dd><p>Calculate the result of an einstein summation expression.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.fit_to_structure">
<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L311-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.fit_to_structure" title="Link to this definition"></a></dt>
<dd><p>Get a tensor that is invariant with respect to symmetry
operations corresponding to a structure.</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>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure from which to generate
symmetry operations</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – symmetry tolerance for the Spacegroup Analyzer
used to generate the symmetry operations</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L698-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_dict" title="Link to this definition"></a></dt>
<dd><p>Instantiate Tensors from dicts (using MSONable API).</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>hydrated tensor object</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor">Tensor</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.from_values_indices">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_values_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">populate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voigt_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L542-L591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_values_indices" title="Link to this definition"></a></dt>
<dd><p>Create a tensor from values and indices, with options
for populating the remainder of the tensor.</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>values</strong> (<em>floats</em>) – numbers to place at indices</p></li>
<li><p><strong>indices</strong> (<em>array-likes</em>) – indices to place values at</p></li>
<li><p><strong>populate</strong> (<em>bool</em>) – whether to populate the tensor</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure to base population
or fit_to_structure on</p></li>
<li><p><strong>voigt_rank</strong> (<em>int</em>) – full tensor rank to indicate the
shape of the resulting tensor. This is necessary
if one provides a set of indices more minimal than
the shape of the tensor they want, e.g.
Tensor.from_values_indices((0, 0), 100)</p></li>
<li><p><strong>vsym</strong> (<em>bool</em>) – whether to voigt symmetrize during the
optimization procedure</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – whether to populate verbosely</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.from_voigt">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L387-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_voigt" title="Link to this definition"></a></dt>
<dd><p>Constructor based on the voigt notation vector or matrix.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>voigt_input</strong> (<em>array-like</em>) – voigt input for a given tensor</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_grouped_indices">
<span class="sig-name descname"><span class="pre">get_grouped_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L186-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_grouped_indices" title="Link to this definition"></a></dt>
<dd><p>Get index sets for equivalent tensor values.</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>voigt</strong> (<em>bool</em>) – whether to get grouped indices
of voigt or full notation tensor, defaults
to false</p></li>
<li><p><strong>**kwargs</strong> – <p>keyword args for np.isclose. Can take atol
and rtol for absolute and relative tolerance, e.g.</p>
<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">tensor</span><span class="o">.</span><span class="n">group_array_indices</span><span class="p">(</span><span class="n">atol</span><span class="o">=</span><span class="mf">1e-8</span><span class="p">)</span>
</pre></div>
</div>
<p>or</p>
<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">tensor</span><span class="o">.</span><span class="n">group_array_indices</span><span class="p">(</span><span class="n">rtol</span><span class="o">=</span><span class="mf">1e-5</span><span class="p">)</span>
</pre></div>
</div>
</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>list of index groups where tensor values are equivalent to
within tolerances</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_ieee_rotation">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_ieee_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><span class="pre">SquareTensor</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L405-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_ieee_rotation" title="Link to this definition"></a></dt>
<dd><p>Given a structure associated with a tensor, determines
the rotation matrix for IEEE conversion according to
the 1987 IEEE standards.</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>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – a structure associated with the
tensor to be converted to the IEEE standard</p></li>
<li><p><strong>refine_rotation</strong> (<em>bool</em>) – whether to refine the rotation
using SquareTensor.refine_rotation</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_symbol_dict">
<span class="sig-name descname"><span class="pre">get_symbol_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L226-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_symbol_dict" title="Link to this definition"></a></dt>
<dd><p>Create a summary dict for tensor with associated symbol.</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>voigt</strong> (<em>bool</em>) – whether to get symbol dict for voigt
notation tensor, as opposed to full notation,
defaults to true</p></li>
<li><p><strong>zero_index</strong> (<em>bool</em>) – whether to set initial index to zero,
defaults to false, since tensor notations tend to use
one-indexing, rather than zero indexing like python</p></li>
<li><p><strong>**kwargs</strong> – <p>keyword args for np.isclose. Can take atol
and rtol for absolute and relative tolerance, e.g.</p>
<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">tensor</span><span class="o">.</span><span class="n">get_symbol_dict</span><span class="p">(</span><span class="n">atol</span><span class="o">=</span><span class="mf">1e-8</span><span class="p">)</span>
</pre></div>
</div>
<p>or</p>
<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">tensor</span><span class="o">.</span><span class="n">get_symbol_dict</span><span class="p">(</span><span class="n">rtol</span><span class="o">=</span><span class="mf">1e-5</span><span class="p">)</span>
</pre></div>
</div>
</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>list of index groups where tensor values are equivalent to
within tolerances</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_voigt_dict">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_voigt_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L368-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_voigt_dict" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary that maps indices in the tensor to those
in a voigt representation based on input rank.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>rank</strong> (<em>int</em>) – Tensor rank to generate the voigt map</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.is_fit_to_structure">
<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L329-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_fit_to_structure" title="Link to this definition"></a></dt>
<dd><p>Test whether a tensor is invariant with respect to the
symmetry operations of a particular structure by testing
whether the residual of the symmetric portion is below a
tolerance.</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>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure to be fit to</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – tolerance for symmetry testing</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.is_symmetric">
<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L302-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_symmetric" title="Link to this definition"></a></dt>
<dd><p>Test whether a tensor is symmetric or not based on the residual
with its symmetric part, from self.symmetrized.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tol</strong> (<em>float</em>) – tolerance to test for symmetry</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.is_voigt_symmetric">
<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L352-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_voigt_symmetric" title="Link to this definition"></a></dt>
<dd><p>Test symmetry of tensor to that necessary for voigt-conversion
by grouping indices into pairs and constructing a sequence of
possible permutations to be used in a tensor transpose.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.populate">
<span class="sig-name descname"><span class="pre">populate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L593-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.populate" title="Link to this definition"></a></dt>
<dd><p>Takes a partially populated tensor, and populates the non-zero
entries according to the following procedure, iterated until
the desired convergence (specified via prec) is achieved.</p>
<ol class="arabic simple">
<li><p>Find non-zero entries</p></li>
<li><p>Symmetrize the tensor with respect to crystal symmetry and
(optionally) voigt symmetry</p></li>
<li><p>Reset the non-zero entries of the original tensor</p></li>
</ol>
<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>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure to base population on</p></li>
<li><p><strong>prec</strong> (<em>float</em>) – precision for determining a non-zero value. Defaults to 1e-5.</p></li>
<li><p><strong>maxiter</strong> (<em>int</em>) – maximum iterations for populating the tensor</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – whether to populate verbosely</p></li>
<li><p><strong>precond</strong> (<em>bool</em>) – whether to precondition by cycling through
all symmops and storing new nonzero values, default True</p></li>
<li><p><strong>vsym</strong> (<em>bool</em>) – whether to enforce voigt symmetry, defaults
to True</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Populated tensor</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor">Tensor</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.project">
<span class="sig-name descname"><span class="pre">project</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L157-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.project" title="Link to this definition"></a></dt>
<dd><p>Project a tensor into a vector. Returns the tensor
dotted into a unit vector along the input n.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>n</strong> (<em>3x1 array-like</em>) – direction to project onto</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>scalar value corresponding to the projection of</dt><dd><p>the tensor into the vector</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.rotate">
<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L121-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.rotate" title="Link to this definition"></a></dt>
<dd><p>Apply a rotation directly, and tests input matrix to ensure a valid
rotation.</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>matrix</strong> (<em>3x3 array-like</em>) – rotation matrix to be applied to tensor</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – tolerance for testing rotation matrix validity</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.round">
<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">decimals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L266-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.round" title="Link to this definition"></a></dt>
<dd><p>Wrapper around numpy.round to ensure object
of same type is returned.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>decimals</strong> – Number of decimal places to round to (default: 0).
If decimals is negative, it specifies the number of
positions to the left of the decimal point.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>rounded tensor of same type</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor">Tensor</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.structure_transform">
<span class="sig-name descname"><span class="pre">structure_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">original_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L511-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.structure_transform" title="Link to this definition"></a></dt>
<dd><p>Transforms a tensor from one basis for an original structure
into a new basis defined by a new structure.</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>original_structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure corresponding
to the basis of the current tensor</p></li>
<li><p><strong>new_structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure corresponding to the
desired basis</p></li>
<li><p><strong>refine_rotation</strong> (<em>bool</em>) – whether to refine the rotations
generated in get_ieee_rotation</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Tensor that has been transformed such that its basis
corresponds to the new_structure’s basis</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.symbol">
<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symbol" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.symmetrized">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symmetrized" title="Link to this definition"></a></dt>
<dd><p>A generally symmetrized tensor, calculated by taking
the sum of the tensor and its transpose with respect to all
possible permutations of indices.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.transform">
<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L113-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.transform" title="Link to this definition"></a></dt>
<dd><p>Apply a transformation (via a symmetry operation) to a tensor.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>symm_op</strong> (<a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><em>SymmOp</em></a>) – a symmetry operation to apply to the tensor</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.voigt">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt" title="Link to this definition"></a></dt>
<dd><p>The tensor in Voigt notation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.voigt_symmetrized">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt_symmetrized" title="Link to this definition"></a></dt>
<dd><p>A “voigt”-symmetrized tensor, i.e. a Voigt-notation
tensor such that it is invariant w.r.t. permutation of indices.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.zeroed">
<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L107-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.zeroed" title="Link to this definition"></a></dt>
<dd><p>Get the matrix with all entries below a certain threshold (i.e. tol) set to zero.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor_list:</span> <span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_class=<class</span> <span class="pre">'pymatgen.core.tensors.Tensor'></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L710-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A sequence of tensors that can be used for fitting data
or for having a tensor expansion.</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>tensor_list</strong> – List of tensors.</p></li>
<li><p><strong>base_class</strong> – Class to be used.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L883-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.as_dict" title="Link 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>voigt</strong> – Whether to use Voigt form.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Dict representation of TensorCollection.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.convert_to_ieee">
<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L848-L864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.convert_to_ieee" title="Link to this definition"></a></dt>
<dd><p>Convert all tensors to IEEE.</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>structure</strong> – Structure</p></li>
<li><p><strong>initial_fit</strong> – Whether to perform an initial fit.</p></li>
<li><p><strong>refine_rotation</strong> – Whether to refine the rotation.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>TensorCollection.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.fit_to_structure">
<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L780-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.fit_to_structure" title="Link to this definition"></a></dt>
<dd><p>Fit all tensors to a Structure.</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>structure</strong> – Structure</p></li>
<li><p><strong>symprec</strong> – symmetry precision.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>TensorCollection.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L901-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_dict" title="Link to this definition"></a></dt>
<dd><p>Create TensorCollection from dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – dict</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>TensorCollection</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.from_voigt">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">voigt_input_list:</span> <span class="pre">list[Tensor],</span> <span class="pre">base_class=<class</span> <span class="pre">'pymatgen.core.tensors.Tensor'></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L831-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_voigt" title="Link to this definition"></a></dt>
<dd><p>Create TensorCollection from voigt form.</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>voigt_input_list</strong> – List of voigt tensors</p></li>
<li><p><strong>base_class</strong> – Class for tensor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>TensorCollection.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.is_fit_to_structure">
<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L796-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_fit_to_structure" title="Link 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"><ul class="simple">
<li><p><strong>structure</strong> – Structure</p></li>
<li><p><strong>tol</strong> – tolerance.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Whether all tensors are fitted to Structure.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.is_symmetric">
<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L770-L778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_symmetric" title="Link 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>tol</strong> – tolerance.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Whether all tensors are symmetric.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.is_voigt_symmetric">
<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L821-L829"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_voigt_symmetric" title="Link 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>tol</strong> – tolerance.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Whether all tensors are voigt symmetric.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.ranks">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranks</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.ranks" title="Link to this definition"></a></dt>
<dd><p>Ranks for all tensors.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.rotate">
<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L753-L763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.rotate" title="Link to this definition"></a></dt>
<dd><p>Rotates TensorCollection.</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>matrix</strong> – Rotation matrix.</p></li>
<li><p><strong>tol</strong> – tolerance.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>TensorCollection.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.round">
<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L866-L876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.round" title="Link to this definition"></a></dt>
<dd><p>Round all tensors.</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>args</strong> – Passthrough to Tensor.round</p></li>
<li><p><strong>kwargs</strong> – Passthrough to Tensor.round</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>TensorCollection.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.symmetrized">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.symmetrized" title="Link to this definition"></a></dt>
<dd><p>TensorCollection where all tensors are symmetrized.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.transform">
<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L742-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.transform" title="Link to this definition"></a></dt>
<dd><p>Transforms TensorCollection with a symmetry operation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>symm_op</strong> – SymmetryOperation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>TensorCollection.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.voigt">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt" title="Link to this definition"></a></dt>
<dd><p>TensorCollection where all tensors are in Voigt form.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.voigt_symmetrized">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt_symmetrized" title="Link to this definition"></a></dt>
<dd><p>TensorCollection where all tensors are voigt symmetrized.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.zeroed">
<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L732-L740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.zeroed" title="Link 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>tol</strong> – Tolerance.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>TensorCollection where small values are set to 0.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorMapping">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorMapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><span class="pre">Tensor</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L1062-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code></p>
<p>Base class for tensor mappings, which function much like
a dictionary, but use numpy routines to determine approximate
equality to keys for getting and setting items.</p>
<p>This is intended primarily for convenience with things like
stress-strain pairs and fitting data manipulation. In general,
it is significantly less robust than a typical hashing
and should be used with care.</p>
<p>Initialize a TensorMapping.</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>tensors</strong> (<em>Sequence</em><em>[</em><a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><em>Tensor</em></a><em>]</em><em>, </em><em>optional</em>) – Defaults to (,).</p></li>
<li><p><strong>values</strong> (<em>Sequence</em><em>, </em><em>optional</em>) – Values to be associated with tensors. Defaults to (,).</p></li>
<li><p><strong>tol</strong> (<em>float</em><em>, </em><em>optional</em>) – an absolute tolerance for getting and setting items in the mapping.
Defaults to 1e-5.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – if tensors and values are not the same length</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorMapping.items">
<span class="sig-name descname"><span class="pre">items</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L1128-L1130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.items" title="Link to this definition"></a></dt>
<dd><p>Items in mapping.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.tensors.TensorMapping.values">
<span class="sig-name descname"><span class="pre">values</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L1124-L1126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.values" title="Link to this definition"></a></dt>
<dd><p>Values in mapping.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.tensors.get_uvec">
<span class="sig-name descname"><span class="pre">get_uvec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L1018-L1021"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.get_uvec" title="Link to this definition"></a></dt>
<dd><p>Get a unit vector parallel to input vector.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.tensors.symmetry_reduce">
<span class="sig-name descname"><span class="pre">symmetry_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.TensorMapping" title="pymatgen.core.tensors.TensorMapping"><span class="pre">TensorMapping</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/tensors.py#L1024-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.symmetry_reduce" title="Link to this definition"></a></dt>
<dd><p>Convert a list of tensors corresponding to a structure
and returns a dictionary consisting of unique tensor keys with SymmOp
values corresponding to transformations that will result in derivative
tensors from the original list.</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>tensors</strong> (<em>list</em><em> of </em><em>tensors</em>) – list of Tensor objects to test for
symmetrically-equivalent duplicates</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure from which to get symmetry</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – tolerance for tensor equivalence</p></li>
<li><p><strong>kwargs</strong> – keyword arguments for the SpacegroupAnalyzer</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dictionary consisting of unique tensors with symmetry operations
corresponding to those which will reconstruct the remaining
tensors as values</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.trajectory">
<span id="pymatgen-core-trajectory-module"></span><h2>pymatgen.core.trajectory module<a class="headerlink" href="#module-pymatgen.core.trajectory" title="Link to this heading"></a></h2>
<p>This module provides classes to define a simulation trajectory, which could come from
either relaxation or molecular dynamics.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Trajectory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SitePropsType</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frame_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_positions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/trajectory.py#L42-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Trajectory of a geometry optimization or molecular dynamics simulation.</p>
<p>Provides basic functions such as slicing trajectory, combining trajectories, and
obtaining displacements.</p>
<p>In below, N denotes the number of sites in the structure, and M denotes the
number of frames in the trajectory.</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>species</strong> – <p>shape (N,). List of species on each site. Can take in flexible
input, including:
i. A sequence of element / species specified either as string</p>
<blockquote>
<div><p>symbols, e.g. [“Li”, “Fe2+”, “P”, …] or atomic numbers,
e.g. (3, 56, …) or actual Element or Species objects.</p>
</div></blockquote>
<ol class="lowerroman simple" start="2">
<li><p>List of dict of elements/species and occupancies, e.g.
[{“Fe” : 0.5, “Mn”:0.5}, …]. This allows the setup of
disordered structures.</p></li>
</ol>
</p></li>
<li><p><strong>coords</strong> – shape (M, N, 3). fractional coordinates of the sites.</p></li>
<li><p><strong>charge</strong> – int or float. Charge of the system. This is only used for Molecule-based
trajectories.</p></li>
<li><p><strong>spin_multiplicity</strong> – int or float. Spin multiplicity of the system. This is only
used for Molecule-based trajectories.</p></li>
<li><p><strong>lattice</strong> – shape (3, 3) or (M, 3, 3). Lattice of the structures in the
trajectory; should be used together with constant_lattice.
If constant_lattice=True, this should be a single lattice that is
common for all structures in the trajectory (e.g. in an NVT run).
If constant_lattice=False, this should be a list of lattices,
each for one structure in the trajectory (e.g. in an NPT run or a
relaxation that allows changing the cell size). This is only used for
Structure-based trajectories.</p></li>
<li><p><strong>site_properties</strong> – Properties associated with the sites. This should be a
list of M dicts for a single dict. If a list of dicts, each provides
the site properties for a frame. Each value in a dict should be a
sequence of length N, giving the properties of the N sites.
For example, for a trajectory with M=2 and N=4, the
site_properties can be: [{“magmom”:[5,5,5,5]}, {“magmom”:[5,5,5,5]}].
If a single dict, the site properties in the dict apply to all frames
in the trajectory. For example, for a trajectory with M=2 and N=4,
{“magmom”:[2,2,2,2]} means that, through the entire trajectory,
the magmom are kept constant at 2 for all four atoms.</p></li>
<li><p><strong>frame_properties</strong> – Properties associated with the structure (e.g. total
energy). This should be a sequence of M dicts, with each dict
providing the properties for a frame. For example, for a trajectory with
M=2, the frame_properties can be [{‘energy’:1.0}, {‘energy’:2.0}].</p></li>
<li><p><strong>constant_lattice</strong> – Whether the lattice changes during the simulation.
Should be used together with lattice. See usage there. This is only
used for Structure-based trajectories.</p></li>
<li><p><strong>time_step</strong> – Time step of MD simulation in femto-seconds. Should be None
for a trajectory representing a geometry optimization.</p></li>
<li><p><strong>coords_are_displacement</strong> – Whether coords are given in displacements
(True) or positions (False). Note, if this is True, coords
of a frame (say i) should be relative to the previous frame (i.e.
i-1), but not relative to the base_position.</p></li>
<li><p><strong>base_positions</strong> – shape (N, 3). The starting positions of all atoms in the
trajectory. Used to reconstruct positions when converting from
displacements to positions. Only needs to be specified if
coords_are_displacement=True. Defaults to the first index of
coords when coords_are_displacement=False.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L480-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.as_dict" title="Link to this definition"></a></dt>
<dd><p>Return the trajectory as a MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.extend">
<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L363-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.extend" title="Link to this definition"></a></dt>
<dd><p>Append a trajectory to the current one.</p>
<p>The lattice, coords, and all other properties are combined.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>trajectory</strong> – Trajectory to append.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_ase">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_ase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">AseTrajectory</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">store_frame_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">property_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_match_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">['temperature',</span> <span class="pre">'velocities']</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L736-L813"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_ase" title="Link to this definition"></a></dt>
<dd><p>Convert an ASE trajectory to a pymatgen trajectory.</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>trajectory</strong> (<em>str</em><em>, </em><em>.Path</em><em>, or </em><em>ASE .Trajectory</em>) – the ASE trajectory, or a file path to it if a str or .Path</p></li>
<li><p><strong>constant_lattice</strong> (<em>bool</em><em> or </em><em>None</em>) – if a bool, whether the lattice is constant in the .Trajectory.
If <cite>None</cite>, this is determined on the fly.</p></li>
<li><p><strong>store_frame_properties</strong> (<em>bool</em>) – Whether to store pymatgen .Trajectory <cite>frame_properties</cite> as
ASE calculator properties. Defaults to True</p></li>
<li><p><strong>property_map</strong> (<em>dict</em><em>[</em><em>str</em><em>,</em><em>str</em><em>]</em>) – <p>A mapping between ASE calculator properties and
pymatgen .Trajectory <cite>frame_properties</cite> keys. Ex.:</p>
<blockquote>
<div><p>property_map = {“energy”: “e_0_energy”}</p>
</div></blockquote>
<p>would map <cite>e_0_energy</cite> in the pymatgen .Trajectory <cite>frame_properties</cite>
to ASE’s <cite>get_potential_energy</cite> function.
See <cite>ase.calculators.calculator.all_properties</cite> for a list of acceptable calculator properties.</p>
</p></li>
<li><p><strong>lattice_match_tol</strong> (<em>float = 1.0e-6</em>) – tolerance to which lattices are matched if
<cite>constant_lattice = None</cite>.</p></li>
<li><p><strong>additional_fields</strong> (<em>Sequence</em><em> of </em><em>str</em><em>, </em><em>defaults to</em><em> [</em><em>"temperature"</em><em>, </em><em>"velocities"</em><em>]</em>) – Optional other fields to save in the pymatgen .Trajectory.
Valid options are “temperature” and “velocities”.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>pymatgen .Trajectory</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L559-L604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_file" title="Link to this definition"></a></dt>
<dd><p>Create trajectory from XDATCAR, vasprun.xml file, or ASE trajectory (.traj) file.</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>filename</strong> (<em>str</em><em> | </em><em>Path</em>) – Path to the file to read from.</p></li>
<li><p><strong>constant_lattice</strong> (<em>bool</em>) – Whether the lattice changes during the simulation,
such as in an NPT MD simulation. Defaults to True.</p></li>
<li><p><strong>**kwargs</strong> – Additional kwargs passed to Trajectory constructor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>containing the structures or molecules in the file.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory">Trajectory</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_molecules">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L533-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_molecules" title="Link to this definition"></a></dt>
<dd><p>Create trajectory from a list of molecules.</p>
<p>Note: Assumes no atoms removed during simulation.</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>molecules</strong> – pymatgen Molecule objects.</p></li>
<li><p><strong>**kwargs</strong> – Additional kwargs passed to Trajectory constructor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A trajectory from the structures.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_structures">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L500-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_structures" title="Link to this definition"></a></dt>
<dd><p>Create trajectory from a list of structures.</p>
<p>Note: Assumes no atoms removed during simulation.</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>structures</strong> – pymatgen Structure objects.</p></li>
<li><p><strong>constant_lattice</strong> – Whether the lattice changes during the simulation,
such as in an NPT MD simulation.</p></li>
<li><p><strong>**kwargs</strong> – Additional kwargs passed to Trajectory constructor.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A trajectory from the structures.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.get_molecule">
<span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L306-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_molecule" title="Link to this definition"></a></dt>
<dd><p>Get molecule at specified index.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>idx</strong> – Index of molecule.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A pymatgen Molecule object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.get_structure">
<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L291-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_structure" title="Link to this definition"></a></dt>
<dd><p>Get structure at specified index.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>idx</strong> – Index of structure.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A pymatgen Structure object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.to_ase">
<span class="sig-name descname"><span class="pre">to_ase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ase_traj_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Trajectory</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L815-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_ase" title="Link to this definition"></a></dt>
<dd><p>Convert a pymatgen .Trajectory to an ASE .Trajectory.</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>trajectory</strong> (<em>pymatgen .Trajectory</em>) – trajectory to convert</p></li>
<li><p><strong>property_map</strong> (<em>dict</em><em>[</em><em>str</em><em>,</em><em>str</em><em>]</em>) – <p>A mapping between ASE calculator properties and
pymatgen .Trajectory <cite>frame_properties</cite> keys. Ex.:</p>
<blockquote>
<div><p>property_map = {“energy”: “e_0_energy”}</p>
</div></blockquote>
<p>would map <cite>e_0_energy</cite> in the pymatgen .Trajectory <cite>frame_properties</cite>
to ASE’s <cite>get_potential_energy</cite> function.
See <cite>ase.calculators.calculator.all_properties</cite> for a list of acceptable calculator properties.</p>
</p></li>
<li><p><strong>ase_traj_file</strong> (<em>str</em><em>, </em><em>Path</em><em>, or </em><em>None</em><em> (</em><em>default</em><em>)</em>) – If not None, the name of
the file to write the ASE trajectory to.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ase .Trajectory</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.to_displacements">
<span class="sig-name descname"><span class="pre">to_displacements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L336-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_displacements" title="Link to this definition"></a></dt>
<dd><p>Convert positions of trajectory into displacements between consecutive frames.</p>
<p>base_positions and coords should both be in fractional coords. Does
not work for absolute coords because the atoms are to be wrapped into the
simulation box.</p>
<p>This is the opposite operation of to_positions().</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.to_positions">
<span class="sig-name descname"><span class="pre">to_positions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L321-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_positions" title="Link to this definition"></a></dt>
<dd><p>Convert displacements between consecutive frames into positions.</p>
<p>base_positions and coords should both be in fractional coords or
absolute coords.</p>
<p>This is the opposite operation of to_displacements().</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.write_Xdatcar">
<span class="sig-name descname"><span class="pre">write_Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'XDATCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/trajectory.py#L423-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.write_Xdatcar" title="Link to this definition"></a></dt>
<dd><p>Write to Xdatcar file.</p>
<p>The supported kwargs are the same as those for the
Xdatcar_from_structs.get_str method and are passed through directly.</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>filename</strong> – File to write. It’s prudent to end the filename with
‘XDATCAR’, as most visualization and analysis software require this
for autodetection.</p></li>
<li><p><strong>system</strong> – Description of system (e.g. 2D MoS2).</p></li>
<li><p><strong>significant_figures</strong> – Significant figures in the output file.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.core.units">
<span id="pymatgen-core-units-module"></span><h2>pymatgen.core.units module<a class="headerlink" href="#module-pymatgen.core.units" title="Link to this heading"></a></h2>
<p>This module defines commonly used units
for energy, length, temperature, time and charge.</p>
<p>Also defines the following classes:
- FloatWithUnit, a subclass of float, which supports</p>
<blockquote>
<div><p>conversion to another, and additions and subtractions
perform automatic conversion if units are detected.</p>
</div></blockquote>
<ul class="simple">
<li><p>ArrayWithUnit, a subclass of numpy’s ndarray with similar unit features.</p></li>
</ul>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ArrayWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/units.py#L494-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></p>
<p>Subclasses numpy.ndarray to attach a unit type. Typically, you should
use the pre-defined unit type subclasses such as EnergyArray,
LengthArray, etc. instead of using ArrayWithUnit directly.</p>
<p>Support conversion, addition and subtraction of the same unit type. e.g.
1 m + 20 cm will be automatically converted to 1.2 m (units follow the
leftmost quantity).</p>
<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">energy_arr_a</span> <span class="o">=</span> <span class="n">EnergyArray</span><span class="p">([</span><span class="mi">1</span><span class="p">,</span> <span class="mi">2</span><span class="p">],</span> <span class="s2">"Ha"</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">energy_arr_b</span> <span class="o">=</span> <span class="n">EnergyArray</span><span class="p">([</span><span class="mi">1</span><span class="p">,</span> <span class="mi">2</span><span class="p">],</span> <span class="s2">"eV"</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">energy_arr_c</span> <span class="o">=</span> <span class="n">energy_arr_a</span> <span class="o">+</span> <span class="n">energy_arr_b</span>
<span class="gp">>>> </span><span class="nb">print</span><span class="p">(</span><span class="n">energy_arr_c</span><span class="p">)</span>
<span class="go">[ 1.03674933 2.07349865] Ha</span>
<span class="gp">>>> </span><span class="n">energy_arr_c</span><span class="o">.</span><span class="n">to</span><span class="p">(</span><span class="s2">"eV"</span><span class="p">)</span>
<span class="go">array([ 28.21138386, 56.42276772]) eV</span>
</pre></div>
</div>
<p>Override __new__.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.as_base_units">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.as_base_units" title="Link to this definition"></a></dt>
<dd><p>This ArrayWithUnit in base SI units, including derived units.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>ArrayWithUnit in base SI units</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.conversions">
<span class="sig-name descname"><span class="pre">conversions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py#L674-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.conversions" title="Link to this definition"></a></dt>
<dd><p>Get a string showing the available conversions.
Useful tool in interactive mode.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.supported_units">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.supported_units" title="Link to this definition"></a></dt>
<dd><p>Supported units for specific unit type.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.to">
<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py#L636-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.to" title="Link to this definition"></a></dt>
<dd><p>Convert to a new unit.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>new_unit</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – New unit type.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ArrayWithUnit in the new unit.</p>
</dd>
</dl>
<p>Example usage:
>>> energy = EnergyArray([1, 1.1], “Ha”)
>>> energy.to(“eV”)
array([ 27.21138386, 29.93252225]) eV</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.unit">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit" title="Link to this definition"></a></dt>
<dd><p>The unit, e.g. “eV”.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.unit_type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit_type" title="Link to this definition"></a></dt>
<dd><p>The type of unit. Energy, Charge, etc.</p>
</dd></dl>
</dd></dl>
<dl class="py data">
<dt class="sig sig-object py" id="pymatgen.core.units.Charge">
<span class="sig-name descname"><span class="pre">Charge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(<class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'>,</span> <span class="pre">unit_type='charge')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Charge" title="Link to this definition"></a></dt>
<dd><p>A float with a charge unit.</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>val</strong> (<em>float</em>) – Value</p></li>
<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. C, e (electron charge). Must be valid unit or UnitError
is raised.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py data">
<dt class="sig sig-object py" id="pymatgen.core.units.Energy">
<span class="sig-name descname"><span class="pre">Energy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(<class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'>,</span> <span class="pre">unit_type='energy')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Energy" title="Link to this definition"></a></dt>
<dd><p>A float with an energy unit.</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>val</strong> (<em>float</em>) – Value</p></li>
<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. eV, kJ, etc. Must be valid unit or UnitError is raised.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FloatWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/units.py#L277-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></p>
<p>Subclasses float to attach a unit type. Typically, you should use the
pre-defined unit type subclasses such as Energy, Length, etc. instead of
using FloatWithUnit directly.</p>
<p>Support conversion, addition and subtraction of the same unit type. e.g.
1 m + 20 cm will be automatically converted to 1.2 m (units follow the
leftmost quantity). Note that FloatWithUnit does not override the eq
method for float, i.e., units are not checked when testing for equality.
The reason is to allow this class to be used transparently wherever floats
are expected.</p>
<dl>
<dt>Example usage:</dt><dd><div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">>>> </span><span class="n">energy_a</span> <span class="o">=</span> <span class="n">Energy</span><span class="p">(</span><span class="mf">1.1</span><span class="p">,</span> <span class="s2">"Ha"</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">energy_b</span> <span class="o">=</span> <span class="n">Energy</span><span class="p">(</span><span class="mi">3</span><span class="p">,</span> <span class="s2">"eV"</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">energy_c</span> <span class="o">=</span> <span class="n">energy_a</span> <span class="o">+</span> <span class="n">energy_b</span>
<span class="gp">>>> </span><span class="nb">print</span><span class="p">(</span><span class="n">energy_c</span><span class="p">)</span>
<span class="go">1.2102479761938871 Ha</span>
<span class="gp">>>> </span><span class="n">energy_c</span><span class="o">.</span><span class="n">to</span><span class="p">(</span><span class="s2">"eV"</span><span class="p">)</span>
<span class="go">32.932522246000005 eV</span>
</pre></div>
</div>
</dd>
</dl>
<p>Initialize a float with unit.</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>val</strong> (<em>float</em>) – Value</p></li>
<li><p><strong>unit</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – A unit. e.g. “C”.</p></li>
<li><p><strong>unit_type</strong> (<em>str</em>) – A type of unit. e.g. “charge”</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.as_base_units">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.as_base_units" title="Link to this definition"></a></dt>
<dd><p>This FloatWithUnit in base SI units, including derived units.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>FloatWithUnit in base SI units</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py#L435-L455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.from_str" title="Link to this definition"></a></dt>
<dd><p>Convert string to FloatWithUnit.</p>
<dl class="simple">
<dt>Example usage:</dt><dd><p>Memory.from_str(“1. MB”).</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.supported_units">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.supported_units" title="Link to this definition"></a></dt>
<dd><p>Supported units for specific unit type.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.to">
<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py#L457-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.to" title="Link to this definition"></a></dt>
<dd><p>Convert to a new unit. Right now, only support
1 to 1 mapping of units of each type.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>new_unit</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – New unit type.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>FloatWithUnit in the new unit.</p>
</dd>
</dl>
<p>Example usage:
>>> energy = Energy(1.1, “eV”)
>>> energy = Energy(1.1, “Ha”)
>>> energy.to(“eV”)
29.932522246 eV</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.unit">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit" title="Link to this definition"></a></dt>
<dd><p>The unit, e.g. “eV”.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.unit_type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit_type" title="Link to this definition"></a></dt>
<dd><p>The type of unit. Energy, Charge, etc.</p>
</dd></dl>
</dd></dl>
<dl class="py data">
<dt class="sig sig-object py" id="pymatgen.core.units.Length">
<span class="sig-name descname"><span class="pre">Length</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(<class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'>,</span> <span class="pre">unit_type='length')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Length" title="Link to this definition"></a></dt>
<dd><p>A float with a length unit.</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>val</strong> (<em>float</em>) – Value</p></li>
<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. m, ang, bohr, etc. Must be valid unit or UnitError is
raised.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py data">
<dt class="sig sig-object py" id="pymatgen.core.units.Mass">
<span class="sig-name descname"><span class="pre">Mass</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(<class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'>,</span> <span class="pre">unit_type='mass')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Mass" title="Link to this definition"></a></dt>
<dd><p>A float with a mass unit.</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>val</strong> (<em>float</em>) – Value</p></li>
<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. amu, kg, etc. Must be valid unit or UnitError is
raised.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py data">
<dt class="sig sig-object py" id="pymatgen.core.units.Memory">
<span class="sig-name descname"><span class="pre">Memory</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(<class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'>,</span> <span class="pre">unit_type='memory')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Memory" title="Link to this definition"></a></dt>
<dd><p>A float with a memory unit.</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>val</strong> (<em>float</em>) – Value</p></li>
<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. KB, MB, GB, TB. Must be valid unit or UnitError
is raised.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py data">
<dt class="sig sig-object py" id="pymatgen.core.units.Temp">
<span class="sig-name descname"><span class="pre">Temp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(<class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'>,</span> <span class="pre">unit_type='temperature')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Temp" title="Link to this definition"></a></dt>
<dd><p>A float with a temperature unit.</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>val</strong> (<em>float</em>) – Value</p></li>
<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. K. Only K (kelvin) is supported.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py data">
<dt class="sig sig-object py" id="pymatgen.core.units.Time">
<span class="sig-name descname"><span class="pre">Time</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(<class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'>,</span> <span class="pre">unit_type='time')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Time" title="Link to this definition"></a></dt>
<dd><p>A float with a time unit.</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>val</strong> (<em>float</em>) – Value</p></li>
<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. s, min, h. Must be valid unit or UnitError is
raised.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.units.Unit">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py#L148-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code></p>
<p>Represent a unit, e.g. “m” for meters, etc. Supports compound units.
Only integer powers are supported.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>unit_def</strong> – A definition for the unit. Either a mapping of unit to
powers, e.g. {“m”: 2, “s”: -1} represents “m^2 s^-1”,
or simply as a string “kg m^2 s^-1”. Note that the supported
format uses “^” as the power operator and all units must be
space-separated.</p>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.core.units.Unit.as_base_units">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.as_base_units" title="Link to this definition"></a></dt>
<dd><p>Convert all units to base SI units, including derived units.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>(base_units_dict, scaling factor). base_units_dict will not</dt><dd><p>contain any constants, which are gathered in the scaling factor.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple[dict, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.units.Unit.get_conversion_factor">
<span class="sig-name descname"><span class="pre">get_conversion_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py#L252-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.get_conversion_factor" title="Link to this definition"></a></dt>
<dd><p>Get the conversion factor between this unit and a new unit.
Compound units are supported, but must have the same powers in each
unit type.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>new_unit</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – The new unit.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.core.units.UnitError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py#L144-L145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.UnitError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
<p>Exception class for unit errors.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.units.obj_with_unit">
<span class="sig-name descname"><span class="pre">obj_with_unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py#L768-L788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.obj_with_unit" title="Link to this definition"></a></dt>
<dd><p>Get a FloatWithUnit instance if obj is scalar, a dictionary of
objects with units if obj is a dict, else an instance of
ArrayWithUnit.</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>obj</strong> (<em>Any</em>) – Object to be given a unit.</p></li>
<li><p><strong>unit</strong> (<em>str</em>) – Specific units (eV, Ha, m, ang, etc.).</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.core.units.unitized">
<span class="sig-name descname"><span class="pre">unitized</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/units.py#L791-L834"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.unitized" title="Link to this definition"></a></dt>
<dd><p>Decorator to assign units to the output of a function. You can also
use it to standardize the output units of a function that already returns
a FloatWithUnit or ArrayWithUnit. For sequences, all values in the sequences
are assigned the same unit. It works with Python sequences only. The creation
of numpy arrays loses all unit information. For mapping types, the values
are assigned units.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>unit</strong> – Specific unit (eV, Ha, m, ang, etc.).</p>
</dd>
</dl>
<p class="rubric">Example</p>
<p>@unitized(unit=”kg”)
def get_mass():</p>
<blockquote>
<div><p>return 123.45</p>
</div></blockquote>
</dd></dl>
</section>
<section id="module-pymatgen.core.xcfunc">
<span id="pymatgen-core-xcfunc-module"></span><h2>pymatgen.core.xcfunc module<a class="headerlink" href="#module-pymatgen.core.xcfunc" title="Link to this heading"></a></h2>
<p>This module provides class for XC correlation functional.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </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/v2025.1.24/src/pymatgen/core/xcfunc.py#L26-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Store information about the XC correlation functional.</p>
<p>Client code usually creates the object by calling the class methods:</p>
<blockquote>
<div><ul class="simple">
<li><p>from_name</p></li>
<li><p>from_type_name</p></li>
</ul>
</div></blockquote>
<p>or code-specific methods such as:</p>
<blockquote>
<div><ul class="simple">
<li><p>from_abinit_ixc</p></li>
</ul>
</div></blockquote>
<p>Ax XcFunc instance is hashable and can therefore be used as key in dictionaries.</p>
<p>The implementation is based on the libxc conventions
and is inspired to the XML specification for atomic PAW datasets documented at:</p>
<blockquote>
<div><p><a class="reference external" href="https://wiki.fysik.dtu.dk/gpaw/setups/pawxml.html">https://wiki.fysik.dtu.dk/gpaw/setups/pawxml.html</a></p>
</div></blockquote>
<p>For convenience, part of the pawxml documentation is reported here.</p>
<p>The xc_functional element defines the exchange-correlation functional used for
generating the dataset. It has the two attributes type and name.</p>
<p>The type attribute can be LDA, GGA, MGGA or HYB.
The name attribute designates the exchange-correlation functional
and can be specified in the following ways:</p>
<dl>
<dt>[1] Taking the names from the LibXC library. The correlation and exchange names</dt><dd><p>are stripped from their <a href="#id14"><span class="problematic" id="id15">XC_</span></a> part and combined with a + sign.
Here is an example for an LDA functional:</p>
<p><xc_functional type=”LDA”, name=”LDA_X+LDA_C_PW”/></p>
<p>and this is what PBE will look like:</p>
<p><xc_functional type=”GGA”, name=”GGA_X_PBE+GGA_C_PBE”/></p>
</dd>
</dl>
<p>[2] Using one of the following pre-defined aliases:</p>
<p>type name LibXC equivalent Reference
LDA PW LDA_X+LDA_C_PW LDA exchange; Perdew, Wang, PRB 45, 13244 (1992)
GGA PW91 GGA_X_PW91+GGA_C_PW91 Perdew et al PRB 46, 6671 (1992)
GGA PBE GGA_X_PBE+GGA_C_PBE Perdew, Burke, Ernzerhof, PRL 77, 3865 (1996)
GGA RPBE GGA_X_RPBE+GGA_C_PBE Hammer, Hansen, Nørskov, PRB 59, 7413 (1999)
GGA revPBE GGA_X_PBE_R+GGA_C_PBE Zhang, Yang, PRL 80, 890 (1998)
GGA PBEsol GGA_X_PBE_SOL+GGA_C_PBE_SOL Perdew et al, PRL 100, 136406 (2008)
GGA AM05 GGA_X_AM05+GGA_C_AM05 Armiento, Mattsson, PRB 72, 085108 (2005)
GGA BLYP GGA_X_B88+GGA_C_LYP Becke, PRA 38, 3098 (1988); Lee, Yang, Parr, PRB 37, 785</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>xc</strong> – LibxcFunc for XC functional.</p></li>
<li><p><strong>x</strong> – LibxcFunc for exchange part. Mutually exclusive with xc.</p></li>
<li><p><strong>c</strong> – LibxcFunc for correlation part. Mutually exclusive with xc.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc">
<span class="sig-name descname"><span class="pre">abinitixc_to_libxc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{1:</span> <span class="pre">{'xc':</span> <span class="pre">LibxcFunc(name='LDA_XC_TETER93',</span> <span class="pre">kind='EXCHANGE_CORRELATION',</span> <span class="pre">family='LDA')},</span> <span class="pre">2:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">4:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">5:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">7:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">11:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">14:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">15:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.aliases">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aliases</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py#L154-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.aliases" title="Link to this definition"></a></dt>
<dd><p>List of registered names.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py#L217-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.as_dict" title="Link to this definition"></a></dt>
<dd><p>Serialize to MSONable dict representation e.g. to write to disk as JSON.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.asxc">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">asxc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py#L159-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.asxc" title="Link to this definition"></a></dt>
<dd><p>Convert to XcFunc.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.defined_aliases">
<span class="sig-name descname"><span class="pre">defined_aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="pymatgen.core.xcfunc.XcFunc.type_name"><span class="pre">type_name</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{(LibxcFunc(name='GGA_X_AM05',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_AM05',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'AM05'),</span> <span class="pre">(LibxcFunc(name='GGA_X_B88',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_LYP',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'BLYP'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'revPBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_SOL',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE_SOL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBEsol'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PW91',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PW91',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PW91'),</span> <span class="pre">(LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'RPBE'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_GL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'GL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'HL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW_MOD',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW_MOD'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PZ'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_VWN',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'VWN'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'W')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.defined_aliases" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_abinit_ixc">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_abinit_ixc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ixc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py#L168-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_abinit_ixc" title="Link to this definition"></a></dt>
<dd><p>Build the object from Abinit ixc (integer).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.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">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py#L231-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_dict" title="Link to this definition"></a></dt>
<dd><p>Deserialize from MSONable dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_name">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py#L190-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_name" title="Link to this definition"></a></dt>
<dd><p>Build the object from one of the registered names.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_type_name">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">typ</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py#L195-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_type_name" title="Link to this definition"></a></dt>
<dd><p>Build the object from (type, name).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.name">
<span class="sig-name descname"><span class="pre">name</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.name" title="Link to this definition"></a></dt>
<dd><p>The name of the functional. If the functional is not found in the aliases,
the string has the form X_NAME+C_NAME.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type">
<span class="sig-name descname"><span class="pre">type</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type" title="Link to this definition"></a></dt>
<dd><p>The type of the functional.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type_name">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py#L77-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
<p>Type and name of the XcFunc.</p>
<p>Create new instance of type_name(type, name)</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type_name.name">
<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.name" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type_name.type">
<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.type" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.xcf">
<span class="sig-name descname"><span class="pre">xcf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/libxcfunc.py#L34-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.xcf" title="Link to this definition"></a></dt>
<dd><p>alias of <a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><code class="xref py py-class docutils literal notranslate"><span class="pre">LibxcFunc</span></code></a></p>
</dd></dl>
</dd></dl>
</section>
</section>
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