[ase-users] Unknown file format

[Andrew Rosen]

Fabian,

That looks like an XYZ file where the elements (in this case, carbon) are
listed by their atomic numbers. The top 3 lines are probably a remnant from
converting a periodic structure file (like a CIF or VASP POSCAR) to this
XYZ file. I saved the data you sent as a .xyz file and was able to view it
directly in Chemcraft, which parses the file by ignoring the first 3 lines
(it does not still contain any periodicity, assuming that's what it was).

[image: image.png]

Andrew


On Thu, Apr 26, 2018, 9:14 AM fabian via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Dear all,
>
> I have encountered an old and unknown ( to me) file format. It looks
> roughly like this:
>
>     7.6607791706  -4.4229529163   0.0000000000
>     7.6607791706   4.4229529163   0.0000000000
>     0.0000000000   0.0000000000  31.2981580928
>
>   6   5.58824  -0.69766   3.32982
>   6   5.58898   0.69726   3.32982
>   6   6.79993  -1.39729   3.32915
>   6   8.00717  -0.69849   3.32857
> ........
> ........
>
>
> I tried to read it with ASE , but it didn´t work. Does anybody of you
> recognize this format?
>
>
> All the best
>
> fabian
>
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