Coordination Geometry



In [1]:
from __future__ import print_function, division

import numpy as np
import pymatgen as pmg

In [2]:
from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import LocalGeometryFinder

In [3]:
struct = pmg.Structure.from_file("BaCoSO.cif")

In [4]:
lgf = LocalGeometryFinder()
lgf.setup_structure(struct)

In [7]:
%time structenvs = lgf.compute_structure_environments_detailed_voronoi()


CPU times: user 2min 5s, sys: 1.11 s, total: 2min 6s
Wall time: 2min 8s

In [20]:
%matplotlib inline

for i in range(16):
    structenvs.plot_environments(i)



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