get_sym_inequiv_components

emmet.core.featurization.robocrys.condense.component.get_sym_inequiv_components(components, spg_analyzer)

Gets and counts the symmetrically inequivalent components.

Component data has to have been generated with inc_site_ids=True.

Return type:

list[dict[str, Any]]

Parameters:

  • components (list[dict[str, Any]])

  • spg_analyzer (SpacegroupAnalyzer)

Args:
components: A list of structure components, generated using

pymatgen.analysis.dimensionality.get_structure_components, with inc_site_ids=True.

spg_analyzer: A pymatgen.symmetry.analyzer.SpacegroupAnalyzer analyzer

object for the structure containing the components.

Returns:

A list of the symmetrically inequivalent components. Any duplicate components will only be returned once. The component objects are in the same format is given by pymatgen.analysis.dimensionality.get_structure_components but the additional property:

  • "count" (int): The number of times this component appears in the structure.