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from __future__ import annotations
import logging
from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import LocalGeometryFinder
all_cg = AllCoordinationGeometries()
lgf = LocalGeometryFinder()
logging.basicConfig(format="%(levelname)s:%(module)s:%(funcName)s:%(message)s", level="DEBUG")
mp_symbol = "DD:20"
coordination = 20
indices = [8, 12, 11, 0, 14, 10, 13, 6, 18, 1, 9, 17, 3, 19, 5, 7, 15, 2, 16, 4]
cg = all_cg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
lgf.setup_test_perfect_environment(
mp_symbol,
randomness=False,
indices=indices,
random_translation="NONE",
random_rotation="NONE",
random_scale="NONE",
)
se = lgf.compute_structure_environments(
only_indices=[0],
maximum_distance_factor=1.01 * cg.distfactor_max,
min_cn=cg.coordination_number,
max_cn=cg.coordination_number,
only_symbols=[mp_symbol],
)
print(se.ce_list[0][20][0])
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