pymatgen.symmetry.structure module

class SymmetrizedStructure(structure, spacegroup, equivalent_positions, wyckoff_letters)

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 (SpacegroupOperations) – An input SpacegroupOperations from SpacegroupAnalyzer.
• equivalent_positions – Equivalent positions from SpacegroupAnalyzer.

find_equivalent_sites(site)

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])