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. Here, we present a robust procedure for evaluating the
complete suite of symmetry properties, featuring various representations for
the point-, factor-, 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.
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.Comment: 24 pages, 6 figure