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AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals

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Curtarolo,  Stefano
Department of Mechanical Engineering and Materials Science, Duke University;
Center for Materials Genomics, Duke University;
Theory, Fritz Haber Institute, Max Planck Society;

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aflowsym_manuscript.pdf
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Citation

Hicks, D., Oses, C., Gossett, E., Gomez, G., Taylor, R. H., Toher, C., et al. (2018). AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals. Acta Crystallographica A, 74(3), 184-203. doi:10.1107/S2053273318003066.


Cite as: http://hdl.handle.net/21.11116/0000-0001-5E57-5
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.