{"id":462,"date":"2023-02-13T19:38:13","date_gmt":"2023-02-13T11:38:13","guid":{"rendered":"https:\/\/lehuo1999.top\/?p=462"},"modified":"2023-02-14T10:50:15","modified_gmt":"2023-02-14T02:50:15","slug":"lammps-cif%e7%9b%b4%e6%8e%a5%e5%bb%ba%e7%ab%8bdata%e6%96%87%e4%bb%b6%ef%bc%8clammps-interface%e4%bb%8b%e7%bb%8d","status":"publish","type":"post","link":"https:\/\/my-matlab.com\/index.php\/2023\/02\/13\/lammps-cif%e7%9b%b4%e6%8e%a5%e5%bb%ba%e7%ab%8bdata%e6%96%87%e4%bb%b6%ef%bc%8clammps-interface%e4%bb%8b%e7%bb%8d\/","title":{"rendered":"Lammps\u5efa\u6a21"},"content":{"rendered":"<h2>cif to data<\/h2>\n<p>\u53ef\u4ee5\u4ececif\u76f4\u63a5\u751f\u6210data\u6587\u4ef6\uff0c\u751f\u6210\u7684data\u4e0d\u542b\u952e\u89d2\uff0c\u9002\u7528\u4e8e\u91d1\u5c5e\u548c\u4e0d\u542b\u952e\u89d2\u7684\u6c27\u5316\u7269\u4f53\u7cfb<br \/>\n\u9700\u8981\u5b89\u88c5python\u73af\u5883\uff0c\u548cpython ase\u5305<\/p>\n<pre class=\"prettyprint linenums\" >\r\nfrom ase.io import read,write\r\nname = &quot;SiC2&quot;\r\natoms = read(name+&#039;.cif&#039;)\r\nwrite(&quot;all.data&quot;, atoms, format=&quot;lammps-data&quot;,atom_style=&quot;charge&quot;)\r\n<\/pre>\n<h2> cif\u76f4\u63a5\u5efa\u7acbUFF\u529b\u573a\u7684data\u6587\u4ef6\uff0clammps-interface\u4ecb\u7ecd<br \/>\n<\/h2>\n<p><a href=\"https:\/\/github.com\/peteboyd\/lammps_interface\" rel=\"nofollow\">https:\/\/github.com\/peteboyd\/lammps_interface<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>cif to data \u53ef\u4ee5\u4ececif\u76f4\u63a5\u751f\u6210data\u6587\u4ef6\uff0c\u751f\u6210\u7684data\u4e0d\u542b\u952e\u89d2\uff0c\u9002\u7528\u4e8e\u91d1\u5c5e\u548c\u4e0d\u542b\u952e\u89d2\u7684\u6c27\u5316\u7269 [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[9],"tags":[],"class_list":["post-462","post","type-post","status-publish","format-standard","hentry","category-lammps"],"_links":{"self":[{"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/posts\/462","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/comments?post=462"}],"version-history":[{"count":5,"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/posts\/462\/revisions"}],"predecessor-version":[{"id":471,"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/posts\/462\/revisions\/471"}],"wp:attachment":[{"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/media?parent=462"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/categories?post=462"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/my-matlab.com\/index.php\/wp-json\/wp\/v2\/tags?post=462"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}