matlantis_features.features.phonon.utils.get_primitive_structure(atoms: Atoms, primitive_matrix: Union[ndarray, str], prec: float = 0.001) → Atoms#

Transforms the input unit cell to the primitive cell.

Parameters

  • atoms (Atoms) – The input structure.

  • primitive_matrix (Union[np.ndarray, str]) – the primitive cell basis vectors or ‘auto’.
    If a 3×3 array is provided, the structure will be wrapped into the primitive cell
    according to the user-defined axis. If ‘auto’, the primitive cell will be automatically
    defined according to its symmetry.

  • prec (float, optional) – Wrapper the input structure into the primitive cell with certain
    precision. Defaults to 0.001.

Returns

The primitive cell.

Return type

Atoms