[ase-users] wyckoff position

[Eric Hermes]

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 at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20160822/8a23b0fb/attachment-0001.html>