structuretoolkit.analyse.get_equivalent_points

structuretoolkit.analyse.get_equivalent_points#

structuretoolkit.analyse.get_equivalent_points(structure, points, use_magmoms=False, use_elements=True, symprec=1e-05, angle_tolerance=-1.0)[source]#
Parameters:

  • structure (Atoms) – The structure to analyse.

  • points (list/ndarray) – 3d vector

  • 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:

array of equivalent points with respect to box symmetries

Return type:

(ndarray)