symmetry_matrices

anri.crystal.symmetry_matrices(space_group_number)

Return a space group’s operations as 4 x 4 matrices acting on fractional coordinates.

An operation (R, t) takes a position x to R x + t; reflections transform as h -> R^T h.

Parameters:

space_group_number (int) – 1 to 230

Returns:

np.ndarray – [M, 4, 4] matrices [[R, t], [0, 1]], every operation including the centring translations