Thank you, <span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; text-wrap: nowrap;">Krack Matthias.</span><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;">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, </span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;">but t</span></font>he atoms did not break apart in the cell or repeat structure well.<br /></div><div><br /></div><div>I would like to know how to convert xyz to cif in detail.</div><div><br /></div><div><div>xyz file was attached below.</div><div><br /></div><div>Best regards, </div><div>K.AK.</div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2024年5月23日木曜日 16:24:06 UTC+9 Krack Matthias:<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 lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Just google for «convert xyz to cif” to get hints. I suggest to have a look at the VESTA code.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">M.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="color:black">From: </span></b><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of K.AK <<a href data-email-masked rel="nofollow">kosh...@gmail.com</a>><br> <b>Date: </b>Thursday, 23 May 2024 at 06:26<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:20227] Conversion output <a href="http://file.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=http://file.xyz&source=gmail&ust=1716574368999000&usg=AOvVaw02Y-l16i7mJFR66kiy51MR">file.xyz</a> to cif file with periodic conditions<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Dear cp2k experts,<u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I simulated the optimization of MOF structure with periodic condition boundary.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">MOF has a big cell, so I convert conventional cell to primitive cell of MOF.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">How should I convert xyz file to cif file? I would like to know the recommended software or python script.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">xyz file was attached below.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best regards, <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">K.AK.<u></u><u></u></p> </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/056414b9-2449-4998-a694-1ecc9c3d502bn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/056414b9-2449-4998-a694-1ecc9c3d502bn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1716574368999000&usg=AOvVaw0VDpNCFQ6u8g4k-YcX2i2Y"> https://groups.google.com/d/msgid/cp2k/056414b9-2449-4998-a694-1ecc9c3d502bn%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> </div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3d295645-ddb7-4019-a0ca-93e989de4b1dn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3d295645-ddb7-4019-a0ca-93e989de4b1dn%40googlegroups.com</a>.<br />