atoms2symmetry

Full name: ase2sprkkr.asr.utils.symmetry.atoms2symmetry

ase2sprkkr.asr.utils.symmetry.atoms2symmetry(atoms, tolerance=1e-07, angle_tolerance=0.01)[source]

Return a SimpleNamespace containing symmetries.

Uses spglib to determine symmetries.

Parameters:
  • atoms (ase.Atoms object) –

  • tolerance (float) – spglib symmetry tolerance.

  • angle_tolerance (float) – spglib angle tolerance.

Returns:

symmetry

datasetdict

spglib dataset

has_inversionbool

Does structure have an inversion center?

Return type:

SimpleNamespace