- matlantis_features.features.phonon.utils.get_primitive_structure_from_primitive_matrix(atoms: Atoms, primitive_matrix: ndarray, prec: float = 0.001) Tuple[Atoms, ndarray] #
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Transforms the input unit cell to the primitive cell according to the axis provided.
- Parameters
-
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atoms (Atoms) – The input structure.
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primitive_matrix (np.ndarray) – the primitive cell basis vectors.
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prec (float, optional) – Wrapper the input structure into the primitive cell with certain
precision. Defaults to 0.001.
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- Returns
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The primitive cell.
- Return type
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tuple[Atoms, np.ndarray]
Resource Library
matlantis_features.features.phonon.utils.get_primitive_structure_from_primitive_matrix