perovskites-oct-distortions

Collection of python functions useful to manipulate the structures of hybrid organic/inorganic perovskites. Main directory contains:

• rotations.py : functions to apply random rotations to the organic molecules occupiying the A site in your perovskite supercell. Useful to break symmetries, avoid the polar parallel arrangement (if your cation has a dipole moment, e.g. formamidinium)
• folder octahedral_distortions: hosts the file oct_distortions.py. This contains the function get_tilting_angles(), which calculates the average of the B-X-B angles in your structure. Values close to 180º indicate small tilting of the octahedra while angles deviating from 180º point towards significant tilting.