[CP2K-user] [CP2K:20227] Conversion output file.xyz to cif file with periodic conditions

[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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of K.AK <koshima02 at gmail.com>
Date: Thursday, 23 May 2024 at 06:26
To: cp2k <cp2k 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.
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