ChemEnv: a fast and robust coordination environment identification tool

Waroquiers, D.; George, J.; Horton, M.; Schenk, S.; Persson, K.A.; Rignanese, G.-M.; Gonze, X.; Hautier, G.

doi:10.1107/S2052520620007994

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 12
Coordination environments for a distorted octahedron in which the bottom atom is at distance 1.45 times larger than the other five neighbors. When the distance cut-off is lower than 1.45, the bottom atom is not considered as a neighbor and the environment is identified as a square pyramid. When the distance cut-off is larger than 1.45, the bottom atom is taken into account and the environment is identified as an octahedron.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 76| Part 4| August 2020| Pages 683-695

https://doi.org/10.1107/S2052520620007994

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