AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals.
Acta Crystallogr A Found Adv
; 74(Pt 3): 184-203, 2018 May 01.
Article
in En
| MEDLINE
| ID: mdl-29724965
ABSTRACT
Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated guesses. This article presents a robust procedure for evaluating the complete suite of symmetry properties, featuring various representations for the point, factor and space groups, site symmetries and Wyckoff positions. The protocol determines a system-specific mapping tolerance that yields symmetry operations entirely commensurate with fundamental crystallographic principles. The self-consistent tolerance characterizes the effective spatial resolution of the reported atomic positions. The approach is compared with the most used programs and is successfully validated against the space-group information provided for over 54â
000 entries in the Inorganic Crystal Structure Database (ICSD). Subsequently, a complete symmetry analysis is applied to all 1.7+ million entries of the AFLOW data repository. The AFLOW-SYM package has been implemented in, and made available for, public use through the automated ab initio framework AFLOW.
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01-internacional
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MEDLINE
Language:
En
Journal:
Acta Crystallogr A Found Adv
Year:
2018
Document type:
Article
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