structuretoolkit.analyse.phonopy.get_equivalent_atoms

structuretoolkit.analyse.phonopy.get_equivalent_atoms#

structuretoolkit.analyse.phonopy.get_equivalent_atoms(structure: Atoms, symprec: float = 1e-05, angle_tolerance: float = -1.0) → list[int][source]#

Get the indices of atoms that are equivalent under symmetry operations.

Parameters:

  • structure (Atoms) – The atomic structure.

  • symprec (float, optional) – Symmetry search tolerance in the unit of length.

  • angle_tolerance (float, optional) – Symmetry search tolerance in the unit of angle deg. If the value is negative, an internally optimized routine is used to judge symmetry.

Returns:

The indices of equivalent atoms.

Return type:

List[int]