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