Spglib is a library for finding and handling crystal symmetries written in C. There are the python, fortran, rust, and ruby interfaces.

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)


  • C standard: As of version 2.1.0, Spglib explicitly enforces a minimum standard of C11


  • Find symmetry operations

  • Identify space-group type

  • Wyckoff position assignment

  • Refine crystal structure

  • Find a primitive cell

  • Search irreducible k-points

For more information#


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.