- matlantis_features.features.phonon.utils.get_primitive_structure(atoms: Atoms, primitive_matrix: Union[ndarray, str], prec: float = 0.001) Atoms #
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Transforms the input unit cell to the primitive cell.
- Parameters
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atoms (Atoms) – The input structure.
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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
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The primitive cell.
- Return type
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Atoms
Resource Library
matlantis_features.features.phonon.utils.get_primitive_structure