random_vary_angle

autoplex.data.common.utils.random_vary_angle(structure, min_distance=1.5, angle_percentage_scale=10, w_angle=None, n_structures=8, angle_max_attempts=1000)

Take in a pymatgen Structure object and generates angle-distorted structures.

Parameters:

• structure (Structure.) – Pymatgen structures object.

• min_distance (float) – Minimum separation allowed between atoms. Default= 1.5A.

• angle_percentage_scale (float) – Angle scaling factor. Default= 10 will randomly distort angles by +-10% of original value.

• w_angle (list[float]) – List of angle indices to be changed i.e. 0=alpha, 1=beta, 2=gamma. Default= [0, 1, 2].

• n_structures (int.) – Number of angle-distorted structures to generate.

• angle_max_attempts (int.) – Maximum number of attempts to distort structure before aborting. Default=1000.

Returns:

Angle-distorted structures.

Return type:

Response.output.