plane_multiplicity.py

# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.

"""
Development script to get the multiplicity of the separation facets for some model coordination environments
"""

from __future__ import annotations

from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import (
    AllCoordinationGeometries,
)

__author__ = "David Waroquiers"
__copyright__ = "Copyright 2012, The Materials Project"
__version__ = "2.0"
__maintainer__ = "David Waroquiers"
__email__ = "david.waroquiers@gmail.com"
__date__ = "Feb 20, 2016"

if __name__ == "__main__":
    allcg = AllCoordinationGeometries()

    cg_symbol = "I:12"
    all_plane_points = []
    cg = allcg[cg_symbol]

    # I:12
    if cg_symbol == "I:12":
        opposite_points = {0: 3, 1: 2, 2: 1, 3: 0, 4: 7, 5: 6, 6: 5, 7: 4, 8: 11, 9: 10, 10: 9, 11: 8}
        edges = cg._edges
        for edge in edges:
            opposite_edge = [opposite_points[edge[0]], opposite_points[edge[1]]]
            equiv_plane = list(edge)
            equiv_plane.extend(opposite_edge)
            equiv_plane.sort()
            equiv_plane = tuple(equiv_plane)
            all_plane_points.append(equiv_plane)
        all_plane_points = list(set(all_plane_points))
        all_plane_points = [list(equiv_plane) for equiv_plane in all_plane_points]

    print(f"All plane points ({len(all_plane_points):d}) for {cg_symbol} : ")
    print(all_plane_points)