[ase-users] Cif files standard

[Korina Kuhar]

Dear users,

As you know, ase has an option to read and write structures in cif format.
Reading seems to be working well, but it writes files in format slightly different than ex. Materials project database.

Is anyone aware of some universal standard for the cif format?
Has anyone had trouble reading ase-made structures with other software?

Ex. Xrayutilities can't.

The format can easily be modified if it causes trouble.
Please share experience.


Best,
Korina.


Korina Kuhar
PhD student
DTU Physics


Technical University of Denmark
        [http://www.dtu.dk/%7E/media/DTU_Generelt/Andet/DTU_email_logo_01.gif]

Department of Physics
Fysikvej
Building 307
2800 Kgs. Lyngby
Denmark
Direct +45 45253293
kokuha at fysik.dtu.dk<mailto:kokuha at fysik.dtu.dk>
www.fysik.dtu.dk<http://www.fysik.dtu.dk>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20170124/94bd3010/attachment.html>