get_component_formula

emmet.core.featurization.robocrys.condense.component.get_component_formula(component, use_iupac_formula=True, use_common_formulas=True)

Gets the reduced formula of a single component.

Return type:

str

Parameters:

• component (dict[str, Any])

• use_iupac_formula (bool)

• use_common_formulas (bool)

Args:

component: A structure component, generated using

pymatgen.analysis.dimensionality.get_structure_components.

use_iupac_formula (bool, optional): Whether to order formulas 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, Actanides and hydrogen. If set to False, the elements will be ordered according to the electronegativity values.

use_common_formulas: Whether to use the database of common formulas.

The common formula will be used preferentially to the iupac or reduced formula.

Returns:

The formula and factor of the component.