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

Published

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Hicks, D; Oses, C; Gossett, E; Gomez, G; Taylor, RH; Toher, C; Mehl, MJ; Levy, O; Curtarolo, S

Published Date

  • May 3, 2018

Published In

Volume / Issue

  • 74 / Pt 3

Start / End Page

  • 184 - 203

PubMed ID

  • 29724965

Pubmed Central ID

  • 29724965

Electronic International Standard Serial Number (EISSN)

  • 2053-2733

Digital Object Identifier (DOI)

  • 10.1107/s2053273318003066

Language

  • eng