[ase-users] Cif files standard

[Andrius Merkys]

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
>
> 	
> 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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