how to convert the xyz file to cif

[Uzma Sattar]

Dear cp2k team.

i optimized the structure using the xtb method and log file is in xyz format.i cannot convert it into cif file or crystal structure.please help me to do that ,the strucutre file is attached.

[Alex Espinoza]

I used Vesta. I uploaded and did File > Export data > CIF. Hope this helps

On Tue, Oct 14, 2025 at 12:50 AM Uzma Sattar <uzmasa...@gmail.com> wrote:

Dear cp2k team.

i optimized the structure using the xtb method and log file is in xyz format.i cannot convert it into cif file or crystal structure.please help me to do that ,the strucutre file is attached.

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[Uzma Sattar]

Thankyou for your response. But you see there the structure exist at the center of the cell.it does not touch the boundary of the cell and when i built supercell from this unit cell no bonds formed between the unit cells.please let me help to resolve this issue.Thankyou

[Alex Espinoza]

You can try translating in VESTA. After trial and error, I changed the lattice parameters ABC to 2:2:2 and it seems to touch the boundary. I did this by going Edit > Edit Data > Unit Cell > changing a,b, and c. Just make sure to remove the bonds, or VESTA may crash. You could also change ABC in cp2k input files. Is the goal to make this periodic?

[Uzma Sattar]

Yes need to make this structure periodic. 

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