xyz to poscar?

Vasp transition state theory tools

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xyz to poscar?

Post by buber »

Is there a script to convert xyz to poscar? I see other scripts involving xyz and vasp files, but not one for this (unless I missed it).

A bigger question: is there a simple script to convert output from the ICSD database into POSCAR? Anyone know? I can use CrystalMaker to get an xyz file (hence my need for xyz to POSCAR), but a script that did the conversion directly would be nice (though maybe hard as the script needs to know about point groups and symmetry operators)...

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Post by graeme »

One issue with xyz->POSCAR is that there is no box in the standard xyz file. There is some jvasp file that is accepted by jmol, which is like an xyz file with a box. There is a script for getting to and from this file to POSCAR. Bill is a big fan of these files.
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