{"id":201129,"date":"2020-05-15T06:35:18","date_gmt":"2020-05-14T22:35:18","guid":{"rendered":"\/\/m.iemloyee.com\/?p=201129"},"modified":"2020-05-14T21:35:30","modified_gmt":"2020-05-14T13:35:30","slug":"%e6%99%b6%e4%bd%93%e7%bb%93%e6%9e%84%e5%8f%af%e8%a7%86%e5%8c%96%e8%bd%af%e4%bb%b6vesta%e5%85%a5%e9%97%a8%e6%95%99%e7%a8%8b","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=201129","title":{"rendered":"\u6676\u4f53\u7ed3\u6784\u53ef\u89c6\u5316\u8f6f\u4ef6VESTA\u5165\u95e8\u6559\u7a0b"},"content":{"rendered":"

\u7535\u5f71\u300a\u529f\u592b\u300b\u91cc\u6709\u6bb5\u8bdd\uff1a\u5c11\u5e74\uff0c\u6211\u770b\u4f60\u9aa8\u9abc\u60ca\u5947<\/b><\/strong>\uff0c\u662f\u4e07\u4e2d\u65e0\u4e00\u7684\u6b66\u5b66\u5947\u624d\uff0c\u7ef4\u62a4\u4e16\u754c\u548c\u5e73\u5c31\u9760\u4f60\u4e86\uff0c\u6211\u8fd9\u6709\u672c\u79d8\u7c4d\u300a\u5982\u6765\u795e\u638c\u300b\uff0c\u89c1\u4e0e\u4f60\u6709\u7f18\uff0c\u5c31\u5341\u5757\u5356\u7ed9\u4f60\u4e86\uff01\u90a3\u4e48\uff0c\u4f5c\u4e3a\u6750\u6599\u4eba\u7684\u4f60\u662f\u5426\u4e5f\u60f3\u770b\u770b\u81ea\u5df1\u7684\u6750\u6599\u662f\u5426\u201c\u9aa8\u9abc\u60ca\u5947\u201d\u5462\uff0c\u6211\u8fd9\u91cc\u6709\u6676\u4f53\u7ed3\u6784\u53ef\u89c6\u5316\u8f6f\u4ef6<\/b><\/strong>VESTA<\/b><\/strong>\u5165\u95e8\u6559\u7a0b<\/b><\/strong>\uff0c\u89c1\u4e0e\u4f60\u6709\u7f18\uff0c\u5c31\u5206\u4eab\u7ed9\u4f60\u5566\uff0c\u8ba9\u4f60\u4e5f\u80fd\u8f7b\u677e\u7ed8\u5236\u51fa\u5982\u56fe1\u6240\u793a\u7684\u6f02\u4eae\u7684\u6676\u4f53\/\u6750\u6599\u7ed3\u6784\u56fe\u3002<\/p>\n

\u56fe1<\/b><\/strong>\u00a0<\/b><\/strong>\u91c7\u7528<\/b><\/strong>Vesta<\/b><\/strong>\u7ed8\u5236\u51fa\u7684\u6750\u6599\u7ed3\u6784\u793a\u610f\u56fe<\/b><\/strong><\/p>\n

\"\"<\/p>\n

———-<\/p>\n

\u2666\u76ee\u5f55<\/b><\/strong><\/span><\/p>\n

1 \u8f6f\u4ef6\u4ecb\u7ecd<\/b><\/strong><\/p>\n

2 \u5efa\u7acb\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

2.1 \u5bfc\u5165\u6676\u4f53\u7ed3\u6784\u6587\u4ef6<\/p>\n

2.2 \u624b\u52a8\u5efa\u6a21<\/p>\n

3 \u67e5\u770b\u6676\u4f53\u7ed3\u6784\u4fe1\u606f<\/b><\/strong><\/p>\n

3.1 \u67e5\u770b\u57fa\u672c\u4fe1\u606f<\/p>\n

3.2 \u67e5\u770b\u539f\u5b50\u5750\u6807<\/p>\n

3.3 \u67e5\u770b\u539f\u5b50\u8ddd\u79bb<\/p>\n

3.4 \u67e5\u770b\u539f\u5b50\u5939\u89d2\uff0c\u4e8c\u9762\u89d2\u548c\u754c\u9762\u89d2<\/p>\n

4 \u8c03\u6574\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

4.1 \u8c03\u6574\u6676\u80de\u53c2\u6570<\/p>\n

4.2 \u964d\u4f4e\u6676\u4f53\u5bf9\u79f0\u6027<\/p>\n

4.3 \u589e\u52a0\u539f\u5b50\u548c\u8c03\u6574\u539f\u5b50\u4f4d\u7f6e<\/p>\n

4.4 \u5220\u9664\u539f\u5b50<\/p>\n

4.5 \u6784\u5efa\u8d85\u6676\u80de<\/p>\n

5 \u7f8e\u5316\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

5.1 \u4fee\u6539\u603b\u4f53\u5916\u89c2<\/p>\n

5.2 \u4fee\u6539\u6676\u4f53\u7ed3\u6784\u663e\u793a\u65b9\u5f0f<\/p>\n

5.3 \u8c03\u6574\u539f\u5b50\u3001\u952e\u548c\u591a\u9762\u4f53\u7b49\u663e\u793a\u7279\u6027<\/p>\n

5.4 \u663e\u793a\u6676\u9762<\/p>\n

6 \u8f93\u51fa\u56fe\u7247\u6216\u6570\u636e<\/b><\/strong><\/p>\n

7 \u5176\u4ed6\u529f\u80fd<\/b><\/strong><\/p>\n

———-<\/p>\n

1 \u8f6f\u4ef6<\/b><\/strong>\u4ecb\u7ecd<\/b><\/strong><\/p>\n

VESTA\uff08V<\/b><\/strong>isualization for E<\/b><\/strong>lectronic and ST<\/b><\/strong>ructural A<\/b><\/strong>nalysis\uff09\u662f\u7531\u65e5\u672c\u56fd\u7acb\u79d1\u5b66\u535a\u7269\u9986\u7684Koichi MOMMA\u548c\u4eac\u90fd\u5927\u5b66\u7684Fujio IZUMI\u5f00\u53d1\u51fa\u7684\u4e00\u6b3e\u7528\u4e8e\u6676\u4f53\u7ed3\u6784\u548c\u7535\u5b50\u7ed3\u6784\u53ef\u89c6\u5316\u7684\u4e13\u4e1a\u8f6f\u4ef6\u3002VESTA\u529f\u80fd\u5341\u5206\u5f3a\u5927\uff0c\u5b83\u53ef\u4ee5\u975e\u5e38\u7b80\u5355\u5730\u5b9e\u73b0\u6676\u4f53\u7ed3\u6784\u5efa\u6a21\u3001\u67e5\u770b\u7ed3\u6784\u4fe1\u606f\u3001\u8c03\u6574\u6676\u4f53\u7ed3\u6784\u53c2\u6570\u548c\u663e\u793a\u5916\u89c2\uff0c\u8f93\u51fa\u56fe\u7247\u6216\u8f6c\u6362\u6570\u636e\u683c\u5f0f\u7b49\u4e00\u7cfb\u5217\u529f\u80fd\u3002<\/p>\n

VESTA\u662f\u4e00\u6b3e\u514d\u8d39\u7684\u8f6f\u4ef6\uff0c\u4f60\u53ef\u4ee5\u5728\u5b66\u672f\u3001\u79d1\u5b66\u3001\u6559\u80b2\u53ca\u975e\u5546\u4e1a\u5e94\u7528\u4e2d\u5c3d\u60c5\u4f7f\u7528\uff0c\u4f46\u6700\u597d\u5728\u53d1\u8868\u65f6\u5f15\u7528\u4e0b\u9762\u8fd9\u4e2a\u53c2\u8003\u6587\u732e\uff1aK. Momma and F. Izumi, \u201cVESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data,\u201d J. Appl. Crystallogr., 44, 1272\u20131276 (2011)\u3002<\/p>\n

VESTA\u5341\u5206\u5c0f\u5de7\uff0c\u4ec5\u670960 MB\uff0c\u4e0b\u8f7d\u540e\u65e0\u9700\u5b89\u88c5\uff0c\u89e3\u538b\u5373\u53ef\u4f7f\u7528\uff08\u4e0b\u8f7d\u94fe\u63a5\uff1ahttp:\/\/jp-minerals.org\/vesta\/en\/download.html\uff09\u3002\u9664\u4e86\u53ef\u4ee5\u5728Windows\u7cfb\u7edf\u4e0b\u4f7f\u7528\uff0c\u5b83\u4e5f\u53ef\u4ee5\u5728MacOS\u548cLinux\u4e0a\u4f7f\u7528\u3002\u81ea2017\u6b63\u5f0f\u63a8\u51fa\u81f3\u4eca\uff0c\u5b83\u7ecf\u5386\u4e861.x\u30012.x\u30013.x\u7b49\u51e0\u4ee3\u4ea7\u54c1\uff0c\u5176\u529f\u80fd\u4e5f\u5728\u4e0d\u65ad\u5b8c\u5584\uff0c\u6700\u65b0\u7684\u7248\u672c\u662fVESTA 3.4.8\u3002<\/p>\n

\u56fe<\/b><\/strong>2<\/b><\/strong>\u00a0VESTA\u5b98\u7f51<\/b><\/strong><\/p>\n

\"\"<\/p>\n

VESTA\u754c\u9762\u6bd4\u8f83\u7b80\u6d01\uff08\u5982\u56fe3\uff09\uff0c\u4e3b\u8981\u7531\u4ee5\u4e0b\u51e0\u4e2a\u90e8\u5206\u7ec4\u6210\uff1a<\/p>\n

\uff081\uff09\u83dc\u5355\u680f\uff1b<\/p>\n

\uff082\uff09\u6c34\u5e73\u5de5\u5177\u680f\uff1a\u4e3b\u8981\u6709\u9009\u62e9\u67e5\u770b\u89d2\u5ea6\uff0c\u79fb\u52a8\uff0c\u65cb\u8f6c\u7b49\u529f\u80fd\uff1b<\/p>\n

\uff083\uff09\u5782\u76f4\u5de5\u5177\u680f\uff1a\u4e3b\u8981\u7531\u65cb\u8f6c\uff0c\u9009\u62e9\uff0c\u79fb\u52a8\uff0c\u653e\u5927\uff0c\u6d4b\u91cf\u89d2\u5ea6\u548c\u8ddd\u79bb\u7b49\u529f\u80fd\u3002<\/p>\n

\uff084\uff09\u526f\u9762\u677f\uff1a\u5feb\u901f\u8c03\u6574\u6676\u4f53\u7ed3\u6784\uff1b<\/p>\n

\uff085\uff09\u7ed8\u56fe\u7a97\u53e3\uff1a\u53ef\u540c\u65f6\u6253\u5f00\u591a\u4e2a\u7a97\u53e3\uff1b<\/p>\n

\uff086\uff09\u6587\u672c\u533a\u57df\uff1a\u663e\u793a\u7ed3\u6784\u56fe\u7684\u5404\u7c7b\u4fe1\u606f\u4ee5\u53ca\u5f53\u524d\u9009\u4e2d\u7684\u5bf9\u8c61\uff1b<\/p>\n

\u56fe3 VESTA<\/b><\/strong>\u7684\u754c\u9762<\/b><\/strong><\/p>\n

\"\"<\/p>\n

2 <\/b><\/strong>\u5efa\u7acb\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

2<\/b><\/strong>.1 <\/b><\/strong>\u5bfc\u5165\u6676\u4f53\u7ed3\u6784\u6587\u4ef6<\/b><\/strong><\/p>\n

\u5c06\u4e0b\u8f7d\u597d\u7684\u6676\u4f53\u7ed3\u6784\u6587\u4ef6\u76f4\u63a5\u91c7\u7528VESTA\u6253\u5f00\u5373\u53ef\uff08\u56fe4\uff09\uff0cVESTA\u652f\u6301\u975e\u5e38\u591a\u7684\u6676\u4f53\u7ed3\u6784\u6587\u4ef6\u683c\u5f0f\uff0c\u5982\uff1acif\uff0cxyz\uff0cins\uff0cPOSCAR\uff0cpdb\uff0ccc1\uff0cics\u7b49\u3002<\/p>\n

\u56fe<\/b><\/strong>4 <\/b><\/strong>\u91c7\u7528VESTA\u6253\u5f00cif\u6587\u4ef6\u5373\u53ef\u5bfc\u5165\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

\"\"<\/p>\n

2<\/b><\/strong>.2 <\/b><\/strong>\u624b\u52a8\u5efa\u6a21<\/b><\/strong><\/p>\n

\u5982\u679c\u6211\u4eec\u65e0\u6cd5\u4e0b\u8f7d\u5230\u6676\u4f53\u7ed3\u6784\u6587\u4ef6\uff0c\u4f46\u80fd\u4ece\u4e00\u4e9b\u6587\u732e\u4e2d\u83b7\u5f97\u6676\u4f53\u7ed3\u6784\u4fe1\u606f\uff0c\u90a3\u53ef\u4ee5\u91c7\u7528\u624b\u52a8\u5efa\u6a21\u7684\u65b9\u5f0f\u5efa\u7acb\u6676\u4f53\u7ed3\u6784\u3002\u4e0b\u9762\u4ee5\u624b\u52a8\u5efa\u6a21ZnS\u6676\u4f53\u4e3a\u4f8b\uff0c\u5df2\u77e5\u5176\u6676\u4f53\u7ed3\u6784\u4fe1\u606f\u5982\u56fe5\u3002<\/p>\n

\u56fe<\/b><\/strong>5 <\/b><\/strong>ZnS\u7684\u6676\u4f53\u7ed3\u6784\u53c2\u6570<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u6b65\u9aa41\uff1a\u5728\u83dc\u5355\u680f\u9009\u62e9\u65b0\u5efa\u6676\u4f53\u7ed3\u6784\u547d\u4ee4\uff0c\u5982\u56fe6\u6240\u793a\uff1b<\/p>\n

\u56fe6 <\/b><\/strong>\u65b0\u5efa\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u6b65\u9aa42\uff1a\u4fee\u6539\u6676\u4f53\u7ed3\u6784\u540d\u79f0\u4e3aZnS\uff0c\u5982\u56fe7\u6240\u793a\uff1b<\/p>\n

\u56fe7 <\/b><\/strong>\u4fee\u6539\u540d\u79f0<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u6b65\u9aa43\uff1a\u9009\u62e9\u5bf9\u79f0\u6027\u4fe1\u606f\u5e76\u8f93\u5165\u70b9\u9635\u53c2\u6570\uff0c\u5982\u56fe8\u6240\u793a\uff1b<\/p>\n

\u56fe8<\/b><\/strong>\u00a0<\/b><\/strong>\u9009\u62e9\u5bf9\u79f0\u6027\u4fe1\u606f\u5e76\u8f93\u5165\u70b9\u9635\u53c2\u6570<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u6b65\u9aa44\uff1a\u6309\u7167\u6587\u732e\u4e2d\u7684\u6570\u636e\u8f93\u5165Zn\u548cS\u539f\u5b50\u7684\u4fe1\u606f\uff0c\u5982\u56fe9\u6240\u793a\uff1b<\/p>\n

\u56fe9<\/b><\/strong>\u00a0<\/b><\/strong>\u8f93\u5165\u539f\u5b50\u4fe1\u606f<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u6b65\u9aa45\uff1a\u5355\u51fbOK\u5373\u53ef\u83b7\u5f97\u5982\u56fe10\u6240\u793a\u7684\u6676\u4f53\u7ed3\u6784\u3002<\/p>\n

\u56fe1<\/b><\/strong>0 <\/b><\/strong>\u624b\u52a8\u7ed8\u5236\u7684ZnS\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

\"\"<\/p>\n

3 <\/b><\/strong>\u67e5\u770b\u6676\u4f53\u7ed3\u6784\u4fe1\u606f<\/b><\/strong><\/p>\n

3.1 <\/b><\/strong>\u67e5\u770b\u57fa\u672c\u4fe1\u606f<\/b><\/strong><\/p>\n

\u5982\u56fe11\u6240\u793a\uff0c\u5728\u6587\u672c\u533a\u57df\u5355\u51fb\u201cSummary\u201d\u5373\u53ef\u770b\u5230\u6676\u4f53\u7ed3\u6784\u7684\u57fa\u672c\u4fe1\u606f\u3002<\/p>\n

\u56fe1<\/b><\/strong>1 <\/b><\/strong>\u67e5\u770b\u6676\u4f53\u7ed3\u6784\u57fa\u672c\u4fe1\u606f<\/b><\/strong><\/p>\n

\"\"<\/p>\n

3.2 <\/b><\/strong>\u67e5\u770b\u539f\u5b50\u5750\u6807<\/b><\/strong><\/p>\n

\u5982\u56fe12\uff0c\u4f7f\u7528\u5782\u76f4\u5de5\u5177\u680f\u4e0a\u7684\u201c\u9009\u62e9\u201d\u5de5\u5177\uff0c\u9009\u62e9\u4f60\u60f3\u67e5\u770b\u7684\u539f\u5b50\uff0c\u7136\u540e\u5c31\u80fd\u5728Output\u91cc\u9762\u83b7\u5f97\u539f\u5b50\u5750\u6807\u3002\uff08\u63d0\u793a\uff1a\u5728\u539f\u5b50\u7684\u53f3\u4e0a\u89d2\u5355\u51fb\u66f4\u5bb9\u6613\u9009\u62e9\u4e0a\u8be5\u539f\u5b50\uff09<\/p>\n

\u56fe1<\/b><\/strong>2 <\/b><\/strong>\u67e5\u770b\u539f\u5b50\u5750\u6807<\/b><\/strong><\/p>\n

\"\"<\/p>\n

3.3 <\/b><\/strong>\u67e5\u770b\u539f\u5b50\u8ddd\u79bb<\/b><\/strong><\/p>\n

\u5982\u56fe13\uff0c\u9009\u62e9\u201c\u8ddd\u79bb\u201d\u5de5\u5177\uff0c\u7136\u540e\u5355\u51fb\u4f60\u60f3\u6d4b\u91cf\u7684\u4e24\u4e2a\u539f\u5b50\uff0c\u968f\u540e\u5c31\u80fd\u5728Output\u91cc\u9762\u83b7\u5f97\u539f\u5b50\u8ddd\u79bb\u3002<\/p>\n

\u56fe1<\/b><\/strong>3 <\/b><\/strong>\u67e5\u770b\u539f\u5b50\u8ddd\u79bb<\/b><\/strong><\/p>\n

\"\"<\/p>\n

3.4 <\/b><\/strong>\u67e5\u770b\u539f\u5b50\u5939\u89d2\uff0c\u4e8c\u9762\u89d2\u548c\u754c\u9762\u89d2<\/b><\/strong><\/p>\n

\u4ee5\u6d4b\u91cf\u539f\u5b50\u5939\u89d2\u4e3a\u4f8b\uff08\u56fe14\uff09\uff0c\u9009\u62e9\u201c\u89d2\u5ea6\u201d\u5de5\u5177\uff0c\u7136\u540e\u4f9d\u6b21\u9009\u62e9\u4e09\u4e2a\u539f\u5b50\uff0c\u968f\u540e\u5c31\u80fd\u5728Output\u91cc\u9762\u83b7\u5f97\u539f\u5b50\u5939\u89d2\u3002\u4e8c\u9762\u89d2\u548c\u754c\u9762\u89d2\u7684\u6d4b\u91cf\u7c7b\u4f3c\uff0c\u8fd9\u91cc\u4e0d\u518d\u53d9\u8ff0\u3002<\/p>\n

\u56fe1<\/b><\/strong>4 <\/b><\/strong>\u67e5\u770b\u539f\u5b50\u5939\u89d2<\/b><\/strong><\/p>\n

\"\"<\/p>\n

4 <\/b><\/strong>\u8c03\u6574\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

4.1 <\/b><\/strong>\u8c03\u6574\u6676\u80de\u53c2\u6570<\/b><\/strong><\/p>\n

\u5982\u56fe15\u6240\u793a\uff0c\u4f9d\u6b21\u9009\u62e9\u201cEdit \u2192 Edit Data \u2192 Unite Cell\u201d\u5c31\u53ef\u4ee5\u6253\u5f00\u201cEdit\u00a0Data\u201d\u754c\u9762\uff08\u56fe16\uff09\uff0c\u5728\u56fe16\u7ea2\u5708\u6240\u793a\u5730\u65b9\u5c31\u53ef\u4ee5\u5bf9\u6676\u80de\u53c2\u6570\u8fdb\u884c\u8c03\u6574\u3002\u8fd9\u91cc\u53ea\u80fd\u5bf9\u6676\u80de\u957f\u5ea6a\u8fdb\u884c\u8c03\u6574\uff0c\u56e0\u4e3a\u8be5\u4f8b\u4e2dZnS\u662f\u7acb\u65b9\u7ed3\u6784\u3002<\/p>\n

\u56fe1<\/b><\/strong>5 <\/b><\/strong>\u6253\u5f00<\/b><\/strong>Unite Cell<\/b><\/strong>\u9875\u9762<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe1<\/b><\/strong>6 <\/b><\/strong>\u8c03\u6574\u6676\u80de\u53c2\u6570<\/b><\/strong><\/p>\n

\"\"<\/p>\n

4<\/b><\/strong>.2 <\/b><\/strong>\u964d\u4f4e\u6676\u4f53\u5bf9\u79f0\u6027<\/b><\/strong><\/p>\n

\u6709\u65f6\u5019\u4e3a\u4e86\u65b9\u4fbf\u5bf9\u6676\u4f53\u7ed3\u6784\u8fdb\u884c\u4fee\u6539\uff0c\u6211\u4eec\u9700\u8981\u964d\u4f4e\u6676\u4f53\u7684\u5bf9\u79f0\u6027\u81f3\u201cP1\u201d\u3002\u4ece4.1\u4e2d\u7684\u56fe15\u548c\u56fe16\u53ef\u4ee5\u770b\u51fa\uff0c\u7531\u4e8e\u5bf9\u79f0\u6027\u7684\u5b58\u5728\uff0cZn\u548cS\u539f\u5b50\u53ea\u6709\u4e00\u4e2a\u7b49\u6548\u4f4d\u70b9\u4e14\u6709\u4e9b\u6676\u4f53\u70b9\u9635\u53c2\u6570\u4e0d\u80fd\u4fee\u6539\u3002\u4e3a\u6b64\uff0c\u6211\u4eec\u53ef\u4ee5\u6309\u7167\u56fe17\u7684\u65b9\u5f0f\u901a\u8fc7\u201cRemove\u00a0symmetry\u201d\u6765\u53bb\u9664\u6676\u4f53\u5bf9\u79f0\u6027\u3002<\/p>\n

\u56fe1<\/b><\/strong>7 <\/b><\/strong>\u964d\u4f4e\u6676\u4f53\u5bf9\u79f0\u6027<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u53ef\u4ee5\u770b\u5230\uff0c\u70b9\u9635\u53c2\u6570\u90fd\u53ef\u4ee5\u4fee\u6539\u4e86\uff08\u56fe18\uff09\u4e14\u539f\u5b50\u7b49\u6548\u4f4d\u7f6e\u79cd\u7c7b\u4e5f\u5927\u5927\u589e\u52a0\u4e86\uff08\u56fe19\uff09\u3002<\/p>\n

\u56fe<\/b><\/strong>18 <\/b><\/strong>\u4fee\u6539\u70b9\u9635\u53c2\u6570<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe<\/b><\/strong>19 <\/b><\/strong>\u539f\u5b50\u7b49\u6548\u4f4d\u7f6e<\/b><\/strong><\/p>\n

\"\"<\/p>\n

4.3 <\/b><\/strong>\u589e\u52a0\u539f\u5b50\u548c\u8c03\u6574\u539f\u5b50\u4f4d\u7f6e<\/b><\/strong><\/p>\n

\u589e\u52a0\u539f\u5b50\u64cd\u4f5c\u662f\u5728\u201cEdit\u00a0Data\u201d\u9009\u9879\u5361\u4e2d\u7684\u201cStructure\u00a0parameters\u201d\u9875\u9762\u8fdb\u884c\u7684\uff0c\u5982\u56fe20\u6240\u793a\uff0c\u5355\u51fb\u201cNew\u201d\u5e76\u8f93\u5165\u539f\u5b50\u53c2\u6570\u5c31\u53ef\u589e\u52a0\u539f\u5b50\uff0c\u7ed3\u679c\u5982\u56fe21\u6240\u793a\u3002\u5982\u679c\u5148\u9009\u4e2d\u5df2\u6709\u7684\u539f\u5b50\uff0c\u5219\u53ef\u4ee5\u5bf9\u539f\u5b50\u4f4d\u7f6e\u8fdb\u884c\u8c03\u6574\u3002<\/p>\n

\u56fe<\/b><\/strong>20 <\/b><\/strong>\u589e\u52a0\u539f\u5b50<\/b><\/strong><\/p>\n

\"\"<\/p>\n

 <\/p>\n

\u56fe2<\/b><\/strong>1 <\/b><\/strong>\u589e\u52a0\u4e00\u4e2a\u7eff\u8272\u7684Li\u539f\u5b50<\/b><\/strong><\/p>\n

\"\"<\/p>\n

4.4 \u5220\u9664\u539f\u5b50<\/b><\/strong><\/p>\n

VESTA\u5220\u9664\u539f\u5b50\u5206\u4e3a\u4e24\u79cd\uff0c\u4e00\u79cd\u662f\u771f\u6b63\u610f\u4e49\u4e0a\u7684\u5220\u9664\uff1b\u53e6\u4e00\u79cd\u53ea\u662f\u8868\u89c2\u5220\u9664\uff0c\u53ea\u662f\u4e0d\u8ba9\u539f\u5b50\u663e\u793a\u51fa\u6765\u3002<\/p>\n

\uff081\uff09\u771f\u6b63\u5220\u9664\uff1a\u5982\u56fe22\u6240\u793a\uff0c\u9009\u4e2d\u539f\u5b50\u5e8f\u53f7\uff0c\u70b9\u51fb\u5220\u9664\u5373\u53ef\u3002<\/p>\n

\u56fe<\/b><\/strong>22 <\/b><\/strong>\u771f\u6b63\u5220\u9664\u539f\u5b50<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\uff082\uff09\u8868\u89c2\u5220\u9664\uff1a\u5982\u56fe23\uff0c\u9009\u4e2d\u539f\u5b50\uff0c\u6309\u4e0bDelete\u5373\u53ef\u3002\u6b64\u65f6\u539f\u5b50\u4ec5\u4ec5\u4e0d\u663e\u793a\uff0c\u8fdb\u5165\u201cEdit\u00a0Data\u201d\u9009\u9879\u5361\u4e2d\u7684\u201cStructure\u00a0parameters\u201d\u9875\u9762\u53ef\u4ee5\u53d1\u73b0\u539f\u5b50\u8fd8\u662f\u5b58\u5728\u7684\uff08\u56fe24\uff09\uff0c\u518d\u6b21\u70b9\u51fbAppy\u5c31\u53ef\u4ee5\u91cd\u65b0\u663e\u793a\u51fa\u6765\u3002<\/p>\n

\u56fe2<\/b><\/strong>3 <\/b><\/strong>\u8868\u89c2\u5220\u9664\u539f\u5b50<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe2<\/b><\/strong>4 <\/b><\/strong>\u67e5\u770b\u539f\u5b50\u4fe1\u606f<\/b><\/strong><\/p>\n

\"\"<\/p>\n

4.5 <\/b><\/strong>\u6784\u5efa\u8d85\u6676\u80de<\/b><\/strong><\/p>\n

\uff081\uff09\u5982\u56fe25\u6240\u793a\uff0c\u5728\u201cEdit\u00a0Data\u201d\u9009\u9879\u5361\u4e2d\u7684\u201cUnit\u00a0Cell\u201d\u9875\u9762\u5355\u51fb\u201cTransform\u201d\uff1b<\/p>\n

\u56fe2<\/b><\/strong>5 <\/b><\/strong>\u9009\u62e9Transform<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\uff082\uff09\u5982\u56fe26\uff0c\u5728\u6253\u5f00\u7684\u754c\u9762\u4e2d\u8f93\u5165\u8f6c\u6362\u77e9\u9635\uff08\u8fd9\u91cc\u8868\u793a\u201cb\u8f74\u00d72\u201d\uff09\uff0c\u5e76\u5728\u4e24\u6b21\u5f39\u51fa\u7684\u5bf9\u8bdd\u6846\u5185\u8fde\u7eed\u9009\u62e9\u662f\uff08\u8fd9\u91cc\u6ca1\u6709\u663e\u793a\u8fd9\u4e9b\u5bf9\u8bdd\u6846\uff09\uff0c\u6700\u540e\u5355\u51fb\u201cOK\u201d\uff1b<\/p>\n

\u56fe2<\/b><\/strong>6 <\/b><\/strong>\u8f93\u5165\u8f6c\u6362\u77e9\u9635<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\uff083\uff09\u7cfb\u7edf\u81ea\u52a8\u56de\u5230\u5982\u56fe27\u7684\u754c\u9762\uff0c\u7136\u540e\u70b9\u51fb\u201cApply\u201d\u5373\u53ef\uff0c\u5c31\u53ef\u5f97\u5230\u5982\u56fe28\u6240\u793a\u7684\u7ed3\u679c\uff1b<\/p>\n

\u56fe2<\/b><\/strong>7 <\/b><\/strong>\u6700\u540e\u70b9\u51fb\u5e94\u7528<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe<\/b><\/strong>28 <\/b><\/strong>\u6784\u5efa\u597d\u7684\u8d85\u6676\u80de<\/b><\/strong><\/p>\n

\"\"<\/p>\n

5<\/b><\/strong>\u00a0<\/b><\/strong>\u7f8e\u5316\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

5.1 <\/b><\/strong>\u4fee\u6539\u603b\u4f53\u5916\u89c2<\/b><\/strong><\/p>\n

\u5982\u56fe29\uff0c\u901a\u8fc7\u201cView\u201d\u2192\u201cOverall\u00a0Appearance\u201d\u5373\u53ef\u6253\u5f00\u5982\u56fe30\u6240\u793a\u7684\u603b\u4f53\u5916\u89c2\u8c03\u6574\u754c\u9762\uff0c\u5728\u8fd9\u91cc\u6211\u4eec\u53ef\u4ee5\u5bf9\u7ed8\u56fe\u7a97\u53e3\u56fe\u5f62\u7684\u603b\u4f53\u5916\u89c2\u8fdb\u884c\u8c03\u6574\uff0c\u5305\u62ec\u80cc\u666f\u989c\u8272\uff0c\u6295\u5f71\u65b9\u5f0f\uff0c\u6df1\u5ea6\u6548\u679c\u7b49\u91cd\u8981\u53c2\u6570\u3002<\/p>\n

\u56fe<\/b><\/strong>29 <\/b><\/strong>\u6253\u5f00\u603b\u4f53\u5916\u89c2<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe3<\/b><\/strong>0 <\/b><\/strong>\u603b\u4f53\u5916\u89c2\u8c03\u6574\u754c\u9762<\/b><\/strong><\/p>\n

\"\"<\/p>\n

5.2 <\/b><\/strong>\u4fee\u6539\u6676\u4f53\u7ed3\u6784\u663e\u793a\u65b9\u5f0f<\/b><\/strong><\/p>\n

\u5982\u56fe31\uff0c\u6211\u4eec\u53ef\u4ee5\u5728\u526f\u9762\u677f\u4e2d\u901a\u8fc7Style\u6765\u6539\u53d8\u6676\u4f53\u7ed3\u6784\u7684\u663e\u793a\u65b9\u5f0f\uff0c\u603b\u5171\u6709\u4e94\u79cd\u7c7b\u578b\uff08\u56fe32\uff09\u3002<\/p>\n

\u56fe3<\/b><\/strong>1 <\/b><\/strong>\u8c03\u6574\u6676\u4f53\u7ed3\u6784\u663e\u793a\u65b9\u5f0f<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe3<\/b><\/strong>2 <\/b><\/strong>\u4e94\u79cd\u6676\u4f53\u7ed3\u6784\u663e\u793a\u65b9\u5f0f<\/b><\/strong><\/p>\n

\"\"<\/p>\n

5.3 <\/b><\/strong>\u8c03\u6574\u539f\u5b50\u3001\u952e\u548c\u591a\u9762\u4f53\u7b49\u663e\u793a\u7279\u6027<\/b><\/strong><\/p>\n

\u6676\u4f53\u7ed3\u6784\u4e2d\u7684\u6676\u80de\u8fb9\u6846\u3001\u539f\u5b50\u5927\u5c0f\u4e0e\u989c\u8272\u3001\u952e\u548c\u591a\u9762\u4f53\u7b49\u663e\u793a\u7279\u6027\u90fd\u53ef\u4ee5\u5728\u201cProperties\u201d\u754c\u9762\u4e2d\u8fdb\u884c\u8c03\u6574\uff08\u56fe33\uff09\uff0c\u6211\u4eec\u53ef\u4ee5\u5728\u526f\u9762\u677f\u4e2d\u5355\u51fb\u201cProperties\u201d\u6765\u8c03\u51fa\u5b83\uff08\u56fe34\uff09\u3002<\/p>\n

\u56fe3<\/b><\/strong>3 <\/b><\/strong>Properties\u754c\u9762<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe3<\/b><\/strong>4 <\/b><\/strong>Properties\u754c\u9762\u7684\u6253\u5f00\u65b9\u6cd5<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\uff081\uff09\u8c03\u6574\u6676\u80de\u8fb9\u6846\u548c\u5750\u6807\u8f74<\/b><\/strong><\/p>\n

\u5982\u56fe35\u6240\u793a\uff0c\u5728\u201cGeneral\u201d\u9875\u9762\uff0c\u6211\u4eec\u53ef\u4ee5\u8f7b\u6613\u5730\u8c03\u6574\u662f\u5426\u663e\u793a\u6676\u80de\u8fb9\u6846\uff0c\u7ebf\u6846\u7c7b\u578b\uff0c\u7c97\u7ec6\u4ee5\u53ca\u989c\u8272\u3002\u4e0e\u6b64\u540c\u65f6\uff0c\u6211\u4eec\u4e5f\u53ef\u4ee5\u8c03\u6574\u662f\u5426\u663e\u793a\u5750\u6807\u8f74\u53ca\u5750\u6807\u8f74\u6807\u7b7e\uff08\u56fe36\uff09\u3002<\/p>\n

\u56fe3<\/b><\/strong>5 <\/b><\/strong>\u5728General\u9875\u9762\u8c03\u6574\u6676\u80de\u8fb9\u6846\u548c\u5750\u6807\u8f74<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe3<\/b><\/strong>6 <\/b><\/strong>\u8c03\u6574\u6676\u80de\u8fb9\u6846\u548c\u5750\u6807\u8f74\u524d\u540e\u5bf9\u6bd4\u56fe<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\uff082\uff09\u8c03\u6574\u539f\u5b50\u5927\u5c0f\u548c\u539f\u8272<\/b><\/strong><\/p>\n

\u5982\u56fe37\uff0c\u5728Atoms\u9875\u9762\uff0c\u6211\u4eec\u5c31\u53ef\u4ee5\u5bf9\u539f\u5b50\u7684\u5927\u5c0f\u548c\u989c\u8272\u7b49\u5404\u79cd\u6027\u8d28\u8fdb\u884c\u8c03\u6574\u3002<\/p>\n

\u56fe3<\/b><\/strong>7 <\/b><\/strong>\u8c03\u6574\u539f\u5b50\u7684\u5927\u5c0f\u548c\u989c\u8272<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\uff08<\/b><\/strong>3<\/b><\/strong>\uff09\u8c03\u6574\u952e\u7684\u663e\u793a<\/b><\/strong><\/p>\n

\u5982\u56fe38\uff0c\u5728Bonds\u9875\u9762\uff0c\u6211\u4eec\u53ef\u4ee5\u5bf9\u952e\u7684\u5404\u79cd\u663e\u793a\u65b9\u5f0f\u8fdb\u884c\u8c03\u6574\uff0c\u5305\u62ec\u5355\u989c\u8272\uff0c\u53cc\u989c\u8272\uff0c\u6e10\u53d8\u7ebf\uff0c\u865a\u7ebf\u7b49\u5404\u79cd\u7c7b\u578b\u3002<\/p>\n

\u56fe3<\/b><\/strong>8 <\/b><\/strong>\u8c03\u6574\u952e\u7684\u663e\u793a\u65b9\u5f0f<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u9700\u8981\u6ce8\u610f\u7684\u662f\uff0c\u5728\u5bf9\u201c\u952e\u201d\u7684\u663e\u793a\u7c7b\u578b\u8fdb\u884c\u8c03\u6574\u524d\u5fc5\u987b\u8981\u5b58\u5728\u952e\u624d\u884c\uff0c\u5982\u679c\u539f\u5b50\u4e4b\u95f4\u4e0d\u5b58\u5728\u952e\uff0c\u53ef\u4ee5\u6309\u7167\u56fe39\u548c40\u5efa\u7acb\u952e\u3002<\/p>\n

\u56fe<\/b><\/strong>39 <\/b><\/strong>\u6253\u5f00\u201cBonds\u201d\u754c\u9762\u7684\u65b9\u6cd5<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe4<\/b><\/strong>0 <\/b><\/strong>\u5728\u201cBonds\u201d\u754c\u9762\u4e2d\u65b0\u5efaZn-S\u952e<\/b><\/strong><\/p>\n

\"\"<\/p>\n

5<\/b><\/strong>.4 <\/b><\/strong>\u663e\u793a\u6676\u9762<\/b><\/strong><\/p>\n

\u9996\u5148\u901a\u8fc7\u201cEdit\u201d\u2192\u201cLattice\u00a0Planes\u201d\u6253\u5f00\u7f16\u8f91\u6676\u9762\u7684\u754c\u9762\uff08\u56fe41\uff09\uff0c\u7136\u540e\u6309\u7167\u5982\u56fe42\u6240\u793a\uff0c\u901a\u8fc7\u65b0\u5efa\u6676\u9762\u6765\u663e\u793a\u6676\u9762\u3002<\/p>\n

\u56fe4<\/b><\/strong>1 <\/b><\/strong>\u6253\u5f00\u7f16\u8f91\u6676\u9762\u7684\u65b9\u5f0f<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe4<\/b><\/strong>2 <\/b><\/strong>\u65b0\u5efa\u6676\u9762<\/b><\/strong><\/p>\n

\"\"<\/p>\n

6 <\/b><\/strong>\u8f93\u51fa\u56fe\u7247\u6216\u6570\u636e<\/b><\/strong><\/p>\n

\u5728\u6211\u4eec\u5efa\u7acb\u3001\u4fee\u6539\u5e76\u7f8e\u5316\u597d\u6676\u4f53\u7ed3\u6784\u4e4b\u540e\uff0c\u6211\u4eec\u5c31\u53ef\u4ee5\u6309\u7167\u56fe43\u7684\u65b9\u5f0f\u5c06\u7ed3\u679c\u8f93\u51fa\uff0c\u9664\u4e86\u53ef\u4ee5\u5c06\u7ed3\u679c\u4fdd\u5b58\u4e3a\u5404\u79cd\u6570\u636e\u6587\u4ef6\u4e4b\u5916\uff0c\u6700\u91cd\u8981\u7684\u662f\u5c06\u5176\u4fdd\u5b58\u4e3a\u56fe\u7247\u3002VESTA\u8f6f\u4ef6\u7ed8\u5236\u7684\u56fe\u5f62\u65e2\u53ef\u4ee5\u4fdd\u5b58\u4e3a\u201c\u4f4d\u56fe\u201d\u4e5f\u53ef\u4ee5\u4fdd\u5b58\u4e3a\u201c\u77e2\u91cf\u56fe\u201d\uff0c\u4e00\u822c\u6211\u4eec\u662f\u9009\u62e9\u4fdd\u5b58\u4e3a\u201c\u4f4d\u56fe\u201d\u3002<\/p>\n

\u56fe4<\/b><\/strong>3 <\/b><\/strong>\u5c06\u7ed3\u679c\u8f93\u51fa\u4e3a\u6570\u636e\u6587\u4ef6\u6216\u56fe\u7247<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u5728\u4fdd\u5b58\u4e3a\u4f4d\u56fe\u8f93\u51fa\u56fe\u7247\u7684\u65f6\u5019\uff0c\u6211\u4eec\u8fd8\u9700\u8981\u586b\u5199\u4e00\u4e2a\u201cScale\u201d\u56e0\u5b50\uff08\u56fe44\uff09\uff0c\u8fd9\u4e2a\u56e0\u5b50\u8d8a\u5927\uff0c\u8f93\u51fa\u7684\u56fe\u7247\u4e5f\u8d8a\u6e05\u6670\uff0c\u4e00\u822c\u60c5\u51b5\u4e0b\u6211\u4eec\u4f7f\u75283\u5c31\u53ef\u4ee5\u4e86\u3002<\/p>\n

\u56fe4<\/b><\/strong>4 <\/b><\/strong>\u8c03\u6574Scale\u56e0\u5b50<\/b><\/strong><\/p>\n

\"\"<\/p>\n

7 <\/b><\/strong>\u5176\u4ed6\u529f\u80fd<\/b><\/strong><\/p>\n

\u9664\u4e86\u5e7f\u6cdb\u5730\u7528\u6765\u663e\u793a\u6750\u6599\u7684\u6676\u4f53\u7ed3\u6784\uff0cVESTA\u8fd8\u53ef\u4ee5\u7528\u6765\u8fdb\u884c\u4ee5\u4e0b\u5de5\u4f5c\uff1a<\/p>\n

\uff081\uff09\u8fdb\u884c\u7b80\u5355\u7684\u7406\u8bba\u8ba1\u7b97\u76f8\u5173\u7684\u6676\u4f53\u7ed3\u6784\u5efa\u6a21\uff1b<\/p>\n

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\u56fe<\/b><\/strong>45 <\/b><\/strong>\u83b7\u5f97\u7406\u8bbaXRD\u8c31\u56fe<\/b><\/strong><\/p>\n

\"\"<\/p>\n

\u56fe4<\/b><\/strong>6 <\/b><\/strong>\u67e5\u770b\u7535\u5b50\u7ed3\u6784\u56fe<\/b><\/strong><\/p>\n

\"\"<\/p>\n

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\u672a\u7ecf\u5141\u8bb8\u4e0d\u5f97\u8f6c\u8f7d\uff0c\u6388\u6743\u4e8b\u5b9c\u8bf7\u8054\u7cfbkefu@cailiaoren.com\u3002<\/p>\n

\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1: tougao@cailiaoren.com.<\/p>\n

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