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?<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, October 14, 2025 at 9:39:14 AM UTC-4 Uzma Sattar wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Thankyou for your response. But you see there the structure exist at the center of the <a href="http://cell.it" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://cell.it&source=gmail&ust=1760557957762000&usg=AOvVaw1PX6jE6fbTKrlCbfesO0EI">cell.it</a> 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<div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, October 14, 2025 at 9:20:44 PM UTC+8 Alex Espinoza wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">I used Vesta. I uploaded and did File > Export data > CIF. Hope this helps</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Oct 14, 2025 at 12:50 AM Uzma Sattar <<a rel="nofollow">uzmasa...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear cp2k team.<div>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.</div>

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