structuretoolkit.analyse.group_points_by_symmetry

structuretoolkit.analyse.group_points_by_symmetry(structure, points, use_magmoms=False, use_elements=True, symprec=1e-05, angle_tolerance=-1.0)

This function classifies the points into groups according to the box symmetry given by spglib.

Parameters:

• structure (Atoms) – The structure to analyse.

• points – (np.array/list) nx3 array which contains positions

• use_magmoms (bool) – Whether to consider magnetic moments (cf.

• get_initial_magnetic_moments

• use_elements (bool) – If False, chemical elements will be ignored

• symprec (float) – Symmetry search precision

• angle_tolerance (float) – Angle search tolerance

Returns: list of arrays containing geometrically equivalent positions

It is possible that the original points are not found in the returned list, as the positions outsie the box will be projected back to the box.