{"id":51296,"date":"2016-11-17T06:30:18","date_gmt":"2016-11-16T22:30:18","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=51296"},"modified":"2017-10-17T23:15:46","modified_gmt":"2017-10-17T15:15:46","slug":"%e5%ad%a6%e6%9c%af%e5%b9%b2%e8%b4%a7%e4%b8%a8materials-studio%e4%b8%93%e9%a2%98%e4%b9%8b%e5%85%a5%e9%97%a8%e7%ba%a7%e4%bb%8b%e7%bb%8d","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=51296","title":{"rendered":"\u5b66\u672f\u5e72\u8d27\u4e28Materials Studio\u4e13\u9898\u4e4b\u5165\u95e8\u7ea7\u4ecb\u7ecd"},"content":{"rendered":"<p><strong>\u3010\u8f6f\u4ef6\u7b80\u4ecb\u3011<\/strong><\/p>\n<p>Materials Studio\u662f\u7f8e\u56fdAccelrys\u516c\u53f8\u751f\u4ea7\u7684\u65b0\u4e00\u4ee3\u6750\u6599\u8ba1\u7b97\u8f6f\u4ef6\uff0c\u662f\u4e13\u95e8\u4e3a\u6750\u6599\u79d1\u5b66\u9886\u57df\u7814\u7a76\u8005\u5f00\u53d1\u7684\u4e00\u6b3e\u53ef\u8fd0\u884c\u5728PC\u4e0a\u7684\u6a21\u62df\u8f6f\u4ef6\u3002\u5b83\u53ef\u4ee5\u5e2e\u52a9\u4f60\u89e3\u51b3\u5f53\u4eca\u5316\u5b66\u3001\u6750\u6599\u5de5\u4e1a\u4e2d\u7684\u4e00\u7cfb\u5217\u91cd\u8981\u95ee\u9898\u3002\u652f\u6301Windows 98\u30012000\u3001NT\u3001Unix\u4ee5\u53caLinux\u7b49\u591a\u79cd\u64cd\u4f5c\u5e73\u53f0\u7684Materials Studio\u4f7f\u5316\u5b66\u53ca\u6750\u6599\u79d1\u5b66\u7684\u7814\u7a76\u8005\u4eec\u80fd\u66f4\u65b9\u4fbf\u5730\u5efa\u7acb\u4e09\u7ef4\u7ed3\u6784\u6a21\u578b\uff0c\u5e76\u5bf9\u5404\u79cd\u6676\u4f53\u3001\u65e0\u5b9a\u578b\u4ee5\u53ca\u9ad8\u5206\u5b50\u6750\u6599\u7684\u6027\u8d28\u53ca\u76f8\u5173\u8fc7\u7a0b\u8fdb\u884c\u6df1\u5165\u7684\u7814\u7a76\u3002<\/p>\n<p>Materials Studio\u8f6f\u4ef6\u5305\u62ec\u5982\u4e0b\u529f\u80fd\u6a21\u5757\uff1aMaterials Visualizer\u3001Discover\u3001COMPASS\u3001Amorphous Cell\u3001Reflex\u3001Reflex Plus\u3001Equilibria\u3001DMol<sup>3<\/sup>\u3001CASTEP\u3002<\/p>\n<p>\u4e0d\u540c\u4e13\u4e1a\u9886\u57df\u7684\u8ba1\u7b97\u6240\u7528\u5230\u7684\u529f\u80fd\u6a21\u5757\u4e0d\u4e00\u6837\u3002\u4f8b\u5982\uff0c\u4f7f\u7528\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u534a\u5bfc\u4f53\u6216\u6676\u4f53\u6027\u8d28\u7684\u4e00\u822c\u9700\u8981\u7528\u5230CASTEP\uff0c\u901a\u8fc7\u8ba1\u7b97\u80fd\u5e26\u7ed3\u6784\u3001DOS\u3001PDOS\u4ee5\u53ca\u7535\u8377\u5bc6\u5ea6\u6765\u5206\u6790\u5176\u7ed3\u6784\u2014\u6027\u80fd\u7684\u5173\u7cfb\u3002<\/p>\n<p><strong>\u3010\u8f6f\u4ef6\u5165\u95e8\u4ecb\u7ecd\u3011<\/strong><\/p>\n<p>\u4ee5\u4e0b\u4ecb\u7ecdMaterials Studio\u8f6f\u4ef6\u7684\u57fa\u672c\u529f\u80fd\uff0c\u5728\u8fd9\u4e00\u90e8\u5206\u5305\u62ec\uff1a<\/p>\n<p>\u9996\u5148\u8fdb\u5165\u8f6f\u4ef6\u754c\u9762\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-51910 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/1-6-e1479258436179.png\" alt=\"1\" width=\"700\" height=\"478\" \/><\/p>\n<p><strong>1<\/strong><strong>\u3001\u751f\u6210<\/strong><strong> Projects<\/strong><strong>\uff1a<\/strong><\/p>\n<p>\u8fd0\u884cMaterial Visualizer\uff0c\u9ed8\u8ba4\u751f\u6210\u540d\u79f0\u4e3aMy Quickstart\u7684Project\u3002<\/p>\n<p><strong>2<\/strong><strong>\u3001\u6253\u5f00\u5e76\u4e14\u89c2\u5bdf<\/strong><strong>3D<\/strong><strong>\u6587\u6863<\/strong><\/p>\n<p><strong>\uff08<\/strong><strong>1<\/strong><strong>\uff09<\/strong><strong>Menus<\/strong><strong>\u4ecb\u7ecd \u00a0<\/strong><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-51911\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/2-8-300x11.png\" alt=\"2\" width=\"300\" height=\"11\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/2-8-300x11.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/2-8.png 530w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p><strong>File<\/strong><strong>\uff1a<\/strong>\u5173\u4e8e\u6587\u4ef6\u6216\u8005Project\u8fd0\u884c\u7684\u547d\u4ee4\uff0c\u4f8b\u5982open, save, import, export, and print\u3002\u64cd\u4f5c\u754c\u9762\u4e0eoffice\u7c7b\u4f3c\uff0c\u56e0\u6b64\u65b9\u4fbfwindows\u4f7f\u7528\u8005\u64cd\u4f5c\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-51912 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/3-7.png\" alt=\"3\" width=\"137\" height=\"237\" \/><\/p>\n<p><strong>Edit<\/strong><strong>\uff1a<\/strong>\u9009\u62e9\u7f16\u8f91\u6307\u4ee4\u6216\u8005\u526a\u8d34\u677f\u7684\u547d\u4ee4\uff0c\u6b64\u529f\u80fd\u4ea6\u4e0eoffice\u8f6f\u4ef6\u4e2d\u7f16\u8f91\u680f\u7c7b\u4f3c\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-51913 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/4-5-e1479258650987.png\" alt=\"4\" width=\"137\" height=\"177\" \/><\/p>\n<p><strong>View<\/strong><strong>\uff1a<\/strong>\u4fee\u9970Materials Studio\u6a21\u578b\u89c6\u56fe\u7684\u547d\u4ee4\u3002Toolbars\u3001DisplayStyle\u90e8\u5206\u5c06\u5728\u4e0b\u8fb9\u8fdb\u884c\u8be6\u7ec6\u4ecb\u7ecd\uff1b<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\" wp-image-51908 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/5-4.png\" alt=\"5\" width=\"142\" height=\"169\" \/><\/p>\n<p>\u5176\u4e2dExplorers\u5206\u4e3a\u4e09\u7c7b\uff1a<\/p>\n<p>(a) Jobs Explorer\uff08\u5de5\u4f5c\u4efb\u52a1\u72b6\u6001\uff1a\u4e00\u822c\u5206\u4e3asetup\u3001starting\u3001queued\u3001running\u3001stopped\u3001terminated\u4ee5\u53casucceessfully- completed\uff09\uff1b<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-51909 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/6-3.png\" alt=\"6\" width=\"635\" height=\"128\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/6-3.png 635w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/6-3-300x60.png 300w\" sizes=\"(max-width: 635px) 100vw, 635px\" \/><\/p>\n<p>(b) Project Explorer\uff08\u663e\u793a\u9879\u76ee\u4e2d\u7684\u6587\u4ef6\u5939\u3001\u5b50\u6587\u4ef6\u5939\u4e0e\u6587\u4ef6\uff09\uff0c\u754c\u9762\u5341\u5206\u7b80\u660e\u6e05\u695a\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-51304 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/7-1.png\" alt=\"7\" width=\"241\" height=\"235\" \/><\/p>\n<p>(c) Properties Explorer\uff1a\u9009\u62e9\u4e00\u4e2a\u539f\u5b50\uff08\u6216\u5316\u5b66\u952e\uff09\u7b49\uff0c\u5728\u5de6\u4e0b\u89d2\u65b9\u6846\u4e2d\u5c06\u8be6\u7ec6\u4ecb\u7ecd\u8be5\u539f\u5b50\u7684\u4fe1\u606f\uff0c\u5305\u62ec\u7535\u8377\u3001\u5143\u7d20\u7c7b\u578b\u3001\u5206\u6570\u5750\u6807\u3001\u81ea\u65cb\u60c5\u51b5\u7b49\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-51305 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/8-2-300x285.png\" alt=\"8\" width=\"224\" height=\"213\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/8-2-300x285.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/8-2.png 302w\" sizes=\"(max-width: 224px) 100vw, 224px\" \/><\/p>\n<p><strong>Modify<\/strong><strong>\uff1a<\/strong>\u5f53\u524d\u7a97\u53e3\u4e0b\u80fd\u591f\u6539\u53d8\u76ee\u6807\u6027\u8d28\u7684\u547d\u4ee4\u3002\u4f8b\u5982Modify Element\u662f\u7528\u4e8e\u5143\u7d20\u7684\u66ff\u6362\uff1bModify Bond Type\u662f\u5316\u5b66\u952e\u7c7b\u578b\u7684\u6539\u53d8\uff1bModify Hybridization\u662f\u6742\u5316\u7c7b\u578b\u7684\u9009\u62e9\u3002<br \/>\n<img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-51918 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/14-6.png\" alt=\"14\" width=\"150\" height=\"209\" \/><\/p>\n<p><strong>Build<\/strong><strong>\uff1a<\/strong>\u8ba1\u7b97\u952e\u957f\u952e\u89d2\u3001\u6c22\u952e\u3001\u5efa\u7acb\u9ad8\u5206\u5b50\u6a21\u578b\u3001\u6676\u4f53\u6a21\u578b\u3001\u8868\u9762\u4ee5\u53ca\u5c42\u72b6\u7ed3\u6784\u7684\u547d\u4ee4\u3002<img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-51919 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/15-4-e1479259233490.png\" alt=\"15\" width=\"150\" height=\"223\" \/><\/p>\n<p><strong>Tools<\/strong><strong>\uff1a<\/strong>\u80fd\u591f\u5728\u5f53\u524d\u7a97\u53e3\u4e0b\u64cd\u4f5c\u6a21\u578b\u7684\u547d\u4ee4\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-51308 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/11-e1479259278885.png\" alt=\"11\" width=\"150\" height=\"200\" \/><\/p>\n<p><strong>Statistics<\/strong><strong>\uff1a<\/strong>\u5f97\u5230\u6570\u636e\u7edf\u8ba1\u5206\u6790\u5e94\u7528\u7684\u547d\u4ee4\u3002<br \/>\n<img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-51925 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/16-3.png\" alt=\"16\" width=\"150\" height=\"134\" \/><\/p>\n<p><strong>Modules<\/strong><strong>\uff1a<\/strong>\u83b7\u5f97MS\u6a21\u578b\u7684\u547d\u4ee4\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-51310 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/13-e1479259404593.png\" alt=\"13\" width=\"117\" height=\"370\" \/><\/p>\n<p><strong>Window<\/strong><strong>\uff1a<\/strong>\u7528\u4e8e\u6784\u5efa\u6216\u6d3b\u5316\u5f53\u524d\u7a97\u53e3\u7684MS\u6a21\u578b\u7684\u547d\u4ee4\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-51926 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/17-2.png\" alt=\"17\" width=\"144\" height=\"133\" \/><\/p>\n<p><strong>Help<\/strong><strong>\uff1a<\/strong>\u5e2e\u52a9\u7cfb\u7edf\u548c\u5728\u7ebf\u54a8\u8be2\u7cfb\u7edf\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><strong>\uff08<\/strong><strong>2<\/strong><strong>\uff09<\/strong><strong>Toolbars<\/strong><strong>\u7684\u4ecb\u7ecd<\/strong><\/p>\n<p>Standard\uff1a\u6587\u4ef6\u7684\u8fd0\u884c\u64cd\u4f5c\u3002<img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-51917\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/7-3-300x27.png\" alt=\"7\" width=\"300\" height=\"27\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/7-3-300x27.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/7-3.png 303w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p>3D Viewer\uff1a3D\u6a21\u578b\u7684\u6d4f\u89c8\u4e0e\u64cd\u63a7\u3002\u53ef\u4ee5\u8fdb\u884c\uff08\u4ece\u5de6\u5230\u53f3\u987a\u5e8f\u4f9d\u6b21\u4ecb\u7ecd\uff09\u9009\u62e9\u3001\u65cb\u8f6c\u6a21\u578b\u3001\u653e\u5927\u6216\u8005\u7f29\u5c0f\u6a21\u578b\u3001\u4e0a\u4e0b\u5de6\u53f3\u79fb\u52a8\u6a21\u578b\u3001\u91cd\u7f6e\u3001\u56de\u5230\u4e2d\u95f4\u4f4d\u7f6e\u3001\u81ea\u52a8\u8c03\u6574\u4ee5\u53ca\u98ce\u683c\u8bbe\u7f6e\u3002<img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-51920\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/8-5.png\" alt=\"8\" width=\"195\" height=\"28\" \/><\/p>\n<p>Sketch\uff1a\u539f\u5b50\u3001\u5316\u5b66\u952e\u548c\u73af\u7684\u63cf\u7ed8\u4ee5\u53ca\u4fee\u9970\u3002<img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-51921\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/9-3-300x24.png\" alt=\"9\" width=\"300\" height=\"24\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/9-3-300x24.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/9-3.png 350w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p>Symmetry\uff1a\u521b\u9020\u3001\u4fee\u9970\u548c\u53d1\u73b0\u5bf9\u79f0\u6027\u7ed3\u6784\u7684\u7cfb\u7edf\u3002<img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-51922\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/10-5.png\" alt=\"10\" width=\"74\" height=\"27\" \/><\/p>\n<p>Atoms &amp; Bonds\uff1a\u7ed8\u51fa\u539f\u5b50\u548c\u5316\u5b66\u952e\u7684\u64cd\u4f5c\u3002<img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-51923\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/11-5.png\" alt=\"11\" width=\"134\" height=\"26\" \/><\/p>\n<p>Animation\uff1a\u57283D Viewer\u4e2d\u63a7\u5236\u52a8\u753b\u7684\u5de5\u5177\u3002<img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-51915\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/12-5.png\" alt=\"12\" width=\"185\" height=\"28\" \/><\/p>\n<p>Modules\uff1aMS\u6a21\u578b\u7684\u7248\u5757\u3002<img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-51916\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/13-6-300x23.png\" alt=\"13\" width=\"300\" height=\"23\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/13-6-300x23.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/13-6.png 403w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p>&nbsp;<\/p>\n<p><strong>(3)<\/strong><strong>\u8c03\u6574\u98ce\u683c<\/strong><\/p>\n<p>\u5728 3D \u7ed3\u6784\u4e0a\u5355\u51fb\u53f3\u952e\uff0c\u5e76\u9009\u62e9 Display Style\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-51929 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/1-7.png\" alt=\"1\" width=\"372\" height=\"391\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/1-7.png 372w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/1-7-285x300.png 285w\" sizes=\"(max-width: 372px) 100vw, 372px\" \/><\/p>\n<p>Display Style\u2192Atom\u680f\uff1a<\/p>\n<p>Line\uff1a \u7ebf\u72b6\u6a21\u578b\u3002<\/p>\n<p>Stick\uff1a\u68cd\u72b6\u6a21\u578b\u3002<\/p>\n<p>Ball and stick\uff1a \u7403\u68cd\u6a21\u578b\u3002<\/p>\n<p>CPK\uff1a\u7403\u5806\u780c\u6a21\u578b\u3002<\/p>\n<p>Polyhedron\uff1a\u591a\u9762\u4f53\u5806\u79ef\u6a21\u578b\uff08\u6676\u4f53\uff09\u3002<\/p>\n<p>Display Style\u2192Lattice \u680f\uff1a<\/p>\n<p>Display\uff1a\u663e\u793a\u5355\u4e2a\u6676\u80de\u6216\u8005\u5143\u80de\u3002<\/p>\n<p>Range\uff1a\u663e\u793a\u5728 X\u3001 Y\u3001 Z \u65b9\u5411\u4e0a\u6676\u80de\u7684\u6570\u91cf\u3002<\/p>\n<p>Lattice:\u663e\u793a\u6676\u80de\u8fb9\u754c\u7684\u98ce\u683c\u3002<\/p>\n<p>\u5728 3D \u7ed3\u6784\u4e0a\u5355\u51fb\u53f3\u952e\u5e76\u9009\u62e9 Lighting 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src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/2-9-300x252.png\" alt=\"2\" width=\"300\" height=\"252\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/2-9-300x252.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/2-9.png 446w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p>\uff082\uff09\u5bfc\u5165\u6837\u54c1\uff0c\u4ee5\u7eaf\u91d1\u5c5ePd\u4e3a\u4f8b\u8fdb\u884c\u64cd\u4f5c\uff1a<\/p>\n<p>\u5728\u5b50\u6587\u4ef6\u4e0b\u8fb9\u70b9\u51fbFile\u2192Import\u2192Structures\u2192pure-metals\u2192Pd.msi\u3002\u5bfc\u5165\u540e\u751f\u6210\u5982\u4e0b\u6240\u793a\u7ed3\u6784\uff0c\u518d\u53ef\u4ee5\u4f7f\u75283D Viewer\u8fdb\u884c\u65cb\u8f6c\u6216\u653e\u5927\u89c2\u5bdf\u7ed3\u6784\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-medium wp-image-51931 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/3-8-300x230.png\" alt=\"3\" width=\"300\" height=\"230\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/3-8-300x230.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/3-8.png 485w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p><strong>4\u3001\u7ed3\u6784\u4f18\u5316<\/strong><\/p>\n<p>\u4ecd\u7136\u4ee5\u7eaf\u91d1\u5c5e\u6837\u54c1Pd\u4e3a\u4f8b\uff0c\u8fdb\u884c\u7ed3\u6784\u4f18\u5316\u3002<\/p>\n<p>\uff081\uff09\u70b9\u51fbCASTEP tools\u56fe\u6848\u540e\u5f39\u51fa\u9009\u9879\u6846\uff0c\u6309\u7167\u6307\u793a\u8bbe\u7f6e\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-51932 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/4-6.png\" alt=\"4\" width=\"299\" height=\"306\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/4-6.png 299w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/4-6-293x300.png 293w\" sizes=\"(max-width: 299px) 100vw, 299px\" 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GeomOpt\u6587\u4ef6\u5939\u4e0b\u7684Pd.castep\u4e2d\u67e5\u770b\u5404\u79cd\u57fa\u672c\u4fe1\u606f\u3002\u4f8b\u5982\uff0c\u6240\u9009\u7528\u7684\u6cdb\u51fd\u4e0e\u8d5d\u52bf\u3001\u8ba1\u7b97\u65f6\u7684\u57fa\u672c\u8bbe\u7f6e\u53c2\u6570\u7b49\uff0c\u90fd\u5728\u5176\u4e2d\u8be6\u7ec6\u8bb0\u8f7d\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-51298 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/28.png\" alt=\"28\" width=\"566\" height=\"375\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/28.png 566w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2016\/11\/28-300x199.png 300w\" sizes=\"(max-width: 566px) 100vw, 566px\" \/><\/p>\n<p><strong>6\u3001\u4fdd\u5b58 Project 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