Re: [Spglib-users] get_symmetry['equivalent_atoms'] - discriminate between rotation and translation

[Atsushi T. <atz...@gm...>]

Hi,

If I understand correctly your question, probably what you want to do
is not able to do with spglib.
Spglib relies on periodicity of crystal lattice in theory. This is the
reason why I think so.

Togo

On Tue, Mar 16, 2021 at 2:04 AM Daniel Reta
<dan...@ma...> wrote:
>
> Dear all,
>
>
>
> I am writing a script that generates a supercell, extracts individual molecules and calculates charges and dipoles on them. This info is later passed to another program to build some sort of embedded cluster approach.
>
>
>
> To reduce the number of calculations, I would like to consider only the molecules within the unitcell. For that, is there a way to get `get_symmetry` to return a list where the symmetry operations are broken down into rotations and translations? In the same way the key ‘equivalent_atoms’ gives a mapping table of atoms to symmetrically independent atoms, but now differentiating rotation and translations.
>
>
>
> Thank you in advance,
>
> Dani
>
>
>
> --
> Dr. Daniel Reta, MRSC
> Post-doctoral Research Associate
> Dept. of Chemistry, The University of Manchester
> Oxford Road, Manchester, M13 9PL, United Kingdom
>
> Email: dan...@ma...
> --
>
>
>
> _______________________________________________
> Spglib-users mailing list
> Spg...@li...
> https://lists.sourceforge.net/lists/listinfo/spglib-users



-- 
Atsushi Togo