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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 19
Choice of partial weights: comparison and combination of Self CSM and Delta CSM weights in the case of the smooth distortion from octahedral to square-pyramidal environment. Curves in blue (green) correspond to the octahedral (square-pyramidal) environment. See text for details.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

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

https://doi.org/10.1107/S2052520620007994

Open

access

Follow Acta Cryst. B

Search IUCr Journals		doi		Advanced search
Author		volume	page