matlantis_features.features.phonon.symmetry.get_least_displacements_from_symmetry(atoms: Atoms, atoms_N: Atoms, symmetry_operations: SymmetryOperations, delta: float) → Tuple[List[Atoms], ndarray, ndarray]#

To find the least number of displacements that need to calculate force constant.

Parameters

  • atoms (Atoms) – The input structure.

  • atoms_N (Atoms) – The supercell.

  • symmetry_operations (SymmetryOperations) – The symmetry operations in the supercell.

  • delta (float) – The distance of finite displacement applied to each atom.

Returns

A list of displaced structures, the index of the displaced atom, and the displacment
vector of the displaced atom.

Return type

tuple[list[Atoms], np.ndarray, np.ndarray]