[CP2K-user] [CP2K:20229] Conversion output file.xyz to cif file with periodic conditions

[K.AK]

Thank you,  Krack Matthias.

I tried to search the conversion from non-periodic primitive cell .xyz file 
to periodic file cif file such as VESTA software, mercury, avogadro 1.2, or 
pymatgen python code, 

but the atoms did not break apart in the cell or repeat structure well.

I would like to know how to convert xyz to cif in detail.

xyz file was attached below.

Best regards, 
K.AK.
2024年5月23日木曜日 16:24:06 UTC+9 Krack Matthias:

> Hi
>
>  
>
> Just google for «convert xyz to cif” to get hints. I suggest to have a 
> look at the VESTA code.
>
>  
>
> M.
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of K.AK 
> <kosh... at gmail.com>
> *Date: *Thursday, 23 May 2024 at 06:26
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20227] Conversion output file.xyz to cif file with 
> periodic conditions
>
> Dear cp2k experts,
>
>  
>
> I simulated the optimization of MOF structure with periodic condition 
> boundary.
>
>  
>
> MOF has a big cell, so I convert conventional cell to primitive cell of 
> MOF.
>
>  
>
> The optimization by cp2k was successful, but I cannot convert xyz foutput 
> file to cif file with periodic conditions. I would like to utilize this 
> optimizaed structure to simulated MC method.
>
>  
>
> How should I convert xyz file to cif file? I would like to know the 
> recommended software or python script.
>
>  
>
> xyz file was attached below.
>
>  
>
> Best regards, 
>
> K.AK.
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/056414b9-2449-4998-a694-1ecc9c3d502bn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/056414b9-2449-4998-a694-1ecc9c3d502bn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3d295645-ddb7-4019-a0ca-93e989de4b1dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240523/852e6edd/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: uio66-pos-1.xyz
Type: chemical/x-xyz
Size: 7461 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240523/852e6edd/attachment.xyz>