In:
Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography (IUCr), Vol. 74, No. 3 ( 2018-05-01), p. 184-203
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 54 000 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 .
Type of Medium:
Online Resource
ISSN:
2053-2733
DOI:
10.1107/S2053273318003066
DOI:
10.1107/S2053273318003066/ae5042sup1.pdf
DOI:
10.1107/S2053273318003066/ae5042sup2.txt
DOI:
10.1107/S2053273318003066/ae5042sup3.txt
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2018
detail.hit.zdb_id:
2020844-3
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