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• W2788656411 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 ." @default.
• W2788656411 created "2018-03-06" @default.
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• W2788656411 date "2018-05-01" @default.
• W2788656411 modified "2023-10-12" @default.
• W2788656411 title "<i>AFLOW-SYM</i>: platform for the complete, automatic and self-consistent symmetry analysis of crystals" @default.
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• W2788656411 doi "https://doi.org/10.1107/s2053273318003066" @default.
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