VASPs POSCAR/CONTCAR file does not contain any direct information about the cell symmetry. If I run for example a calculation on simple TiN in space group 225, this symmetry is (should be) preserved. In other cases this is not so clear, so I would like to have a tool to extract the space group from a given structure file. A google search turned up a post on the VASP forum with the same question, but only unsatisfying answers - a commercial software package (Material Studio) and a now defunct link.

VESTA can impose a certain symmetry on a structure, but that is for entering lattice parameters, not for detecting present symmetry.

So I am asking now what simple, freely available tool can give me that information, preferably as a python package or similar.

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    $\begingroup$ The spglib module in ASE can likely do this, I don't have time to write up an answer yet though. $\endgroup$ Feb 14, 2022 at 15:32

1 Answer 1


There are multiple programs that can do this. As far as I know, all the open source codes use the excellent spglib package by Atsushi Togo "under the hood" for space group perception, symmetrization, etc.

I'll outline using the Avogadro v2 interface. (Avogadro v1 is very similar).

I loaded a rutile POSCAR:

rutile crystal structure

Now I go to perceive the space group:

Avogadro menu for space group perception

I'm done. There is no step 3, unless you want to change the tolerances:

dialog of space group perception


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