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 16
Schematic of the distance–angle area weight. The shaded area is used to determine which neighbor sets are considered. If the region of a given neighbor set is crossing the shaded area, the set is assigned a `distance–angle area' weight of 1.0. In the opposite case, the set is assigned a weight of 0.0 (white regions).

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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