spglib_dataset

Full name: ase2sprkkr.bindings.spglib.spglib_dataset

ase2sprkkr.bindings.spglib.spglib_dataset(atoms, atomic_numbers=None, consider_old=True, precision=1e-05, angular_precision=1.0, add=None)[source]

Return the object that describe equivalence classes of the atoms from the given Atoms object (i.e. in one equivalence class will be the atoms with the same atomic number, occupation, etc.)

Parameters:
  • atoms (Atoms | AtomsRegion)

  • atomic_numbers (List | None)

  • consider_old (bool)

  • precision (float)

  • angular_precision (float)

  • add (List | None)

Return type:

ndarray