AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals
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 theAFLOWdata repository. TheAFLOW-SYMpackage has been implemented in, and made available for, public use through the automatedab initioframeworkAFLOW.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- May 01, 2018
- Source ID
- 10.1107/s2053273318003066
Entities
People
- Corey Oses
- Cormac Toher
- David Hicks
- Eric Gossett
- Geena Gomez
- Michael J. Mehl
- Ohad Levy
- Richard H. Taylor
- Stefano Curtarolo
Organizations
- Alexander von Humboldt Foundation
- National Science Foundation
- Office of Naval Research