pymatgen.symmetry.structure module

class SymmetrizedStructure(structure, spacegroup, equivalent_positions)[source]

Bases: pymatgen.core.structure.Structure

This class represents a symmetrized structure, i.e. a structure where the spacegroup and symmetry operations are defined. This class is typically not called but instead is typically obtained by calling pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure.

Parameters:
  • structure (Structure) – Original structure
  • spacegroup (Spacegroup) – An input spacegroup from SpacegroupAnalyzer.
  • equivalent_positions – Equivalent positions from SpacegroupAnalyzer.
equivalent_sites

All the sites grouped by symmetry equivalence in the form of [[sites in group1], [sites in group2], ...]

find_equivalent_sites(site)[source]

Finds all symmetrically equivalent sites for a particular site

Parameters:site (PeriodicSite) – A site in the structure
Returns:List of all symmetrically equivalent sites.
Return type:([PeriodicSite])
spacegroup