[ase-users] wyckoff position

[Otto Kohulák]

thank you!

2016-08-22 20:56 GMT+02:00 Eric Hermes <ehermes at chem.wisc.edu>:

> Otto,
>
>
>
> I believe what you are asking for is covered in the "Spacegroups" section
> of the ASE wiki: https://wiki.fysik.dtu.dk/ase/
> ase/spacegroup/spacegroup.html
>
>
>
> Eric
>
>
>
> *From:* ase-users-bounces at listserv.fysik.dtu.dk [mailto:ase-users-bounces@
> listserv.fysik.dtu.dk] *On Behalf Of *Otto Kohulák via ase-users
> *Sent:* Monday, August 22, 2016 1:20 PM
> *To:* ase-users at listserv.fysik.dtu.dk
> *Subject:* [ase-users] wyckoff position
>
>
>
> Hello ASE user!
>
> I'm wondering - is there a simple way to make Atoms object with known
> spacegroup, cell parameters and wyckoff positions of atoms? Or is there
> other pythonic way to do it (e.g. spglib)?
>
> Thank you!
>
> Otto Kohulák
>
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