[ase-users] Cif files standard

[Korina Kuhar]

Dear Andrius,

Example in in the attachment (example.cif).
I believe that Xrayutilities has problems with all the cif files ase creates (all the ones I tries at least), but if one rearranges the cif file to look more like the ones from MP database (just a known working example), it works.
The working one is also in the attachment, mp-14_Se.cif.


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>
________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] on behalf of Andrius Merkys via ase-users [ase-users at listserv.fysik.dtu.dk]
Sent: Tuesday, January 24, 2017 5:22 PM
To: ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] Cif files standard


Dear Korina,


there is a fine documentation of the CIF format hosted at IUCr's website with formal grammar of the format [1]. However, from my experience, reading CIF is not trivial and many programs misinterpret the syntax [2]. Could you attach some examples of ASE-produced CIF file, especially the cases, that are failing Xrayutilities, please? I would check them for any syntax irregularities.


Best wishes,
Andrius


[1] http://www.iucr.org/resources/cif/spec/version1.1/cifsyntax

[2] Merkys et al. Journal of Applied Crystallography, 2016, 49, 292-301, doi:10.1107/S1600576715022396

On 24/01/17 17:56, Korina Kuhar via ase-users wrote:
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>



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--
Andrius Merkys
PhD student at Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lithuania
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