Spglib
Contents
Spglib#
Spglib is a library for finding and handling crystal symmetries written in C. There are the python, fortran, rust, and ruby interfaces. Version history is found at ChangeLog.
The detailed algorithm of spglib is described the following text:
“\(\texttt{Spglib}\): a software library for crystal symmetry search”, Atsushi Togo and Isao Tanaka, https://arxiv.org/abs/1808.01590 (written at version 1.10.4)
Features#
Find symmetry operations
Identify space-group type
Wyckoff position assignment
Refine crystal structure
Find a primitive cell
Search irreducible k-points
Mailing list#
For questions, bug reports, and comments, please visit following mailing list:
For more information#
Repository: https://github.com/spglib/spglib
License: New BSD after version 1.0.beta-1
Contact: atz.togo@gmail.com
Author: Atsushi Togo
Links#
Documentation (this page): https://spglib.readthedocs.io/
Repository https://github.com/spglib/spglib
Acknowledgments#
Spglib project acknowledges Paweł T. Jochym for deployment and packaging, Yusuke Seto for the Crystallographic database, Jingheng Fu for layer group implementation, Juan Rodriguez-Carvajal for the Magnetic space-group database, Dimitar Pashov for the Fortran interface, and many other contributors.