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\u4e00\u3001\u5f15\u8a00<\/strong><\/p>\n

\u65b0\u6750\u6599\u4ece\u8bbe\u8ba1\u5230\u5546\u7528\u5316\u670918\u5e74\u7684\u5e73\u5747\u5f00\u53d1\u5468\u671f\uff0c\u7ee7\u7f8e\u56fd\u6750\u6599\u57fa\u56e0\u7ec4\u8ba1\u5212\u540e\uff0c\u6211\u56fd\u4e5f\u4e8e2016\u5e74\u5f00\u59cb\u4e86\u6750\u6599\u57fa\u56e0\u7ec4\u91cd\u5927\u79d1\u7814\u4e13\u9879\uff0c\u65e8\u5728\u901a\u8fc7\u9ad8\u901a\u91cf\u6750\u6599\u8ba1\u7b97\u548c\u6750\u6599\u6570\u636e\u5171\u4eab\u5e73\u53f0\u4fc3\u8fdb\u65b0\u6750\u6599\u7684\u7814\u53d1\u3002\u5728\u56fd\u5185\u5916\u6709\u8bf8\u591a\u5178\u578b\u6848\u4f8b\uff0c\u5982Materials Project\u3001AFLPWlib\u3001OQMD\u4e0eCitrine\u7b49\u3002\u6b64\u6587\u4ee5Materials Project\u4e3a\u4f8b\u7b80\u9610\u9ad8\u901a\u91cf\u6750\u6599\u8ba1\u7b97\u6846\u67b6\u548c\u5176\u5728\u5177\u4f53\u6750\u6599\u5f00\u53d1\u4e2d\u5e94\u7528\uff0c\u8be5\u5de5\u7a0b\u7684\u57fa\u4e8eWEB\u5206\u4eab\u6750\u6599\u6570\u636e\u7684\u4e3b\u9875\u662f\u4e86\u89e3Materials Project\u7684\u7b2c\u4e00\u7ad9\u3002<\/p>\n

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\u56fe\u4e00 The Materials Project\u7684\u4e3b\u9875<\/strong><\/p>\n

\u4e8c\u3001Materials Project\u9ad8\u901a\u91cf\u8ba1\u7b97\u5e73\u53f0\u7b80\u4ecb\uff1a<\/strong><\/p>\n

Materials Project\u9879\u76ee\u5df2\u6536\u5f55\u7ea665000\u79cdICSD\u4e2d\u5b58\u5728\u7684\u6750\u6599\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u6570\u636e\uff0c\u8fd9\u6837\u5927\u89c4\u6a21\u6750\u6599\u6570\u636e\u96c6\u5bf9\u6750\u6599\u7684\u5f00\u53d1\u6709\u7740\u663e\u8457\u7684\u4f5c\u7528\u3002\u800c\u5b83\u7684\u5efa\u7acb\u4f9d\u8d56\u9ad8\u6027\u80fd\u8ba1\u7b97\u96c6\u7fa4\u548c\u8fd0\u884c\u5176\u4e0a\u7684\u7528\u4e8e\u9ad8\u901a\u91cf\u8ba1\u7b97\u4efb\u52a1\u7684\u4e00\u7cfb\u5217\u5177\u6709\u7279\u5b9a\u529f\u80fd\u7684\u7a0b\u5e8f\u3002\u5176\u4e2d\uff0c\u4e0b\u56fe\u6982\u62ec\u4e86Materials Project\u7684\u5de5\u4f5c\u6d41\u7a0b\u3002<\/p>\n

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\u56fe\u4e8cMaterials Project\u7684\u5de5\u4f5c\u6d41\u7a0b<\/strong><\/p>\n

Python Materials Genomics (pymatgen)\u662f\u8fdb\u884c\u9ad8\u901a\u91cf\u6750\u6599\u8ba1\u7b97\u7684\u5f3a\u5927\u7a0b\u5e8f\u5305\u4e4b\u4e00\u3002\u5b83\u89c4\u8303\u4e86\u8fd0\u884c\u9ad8\u901a\u91cf\u8ba1\u7b97\u524d\u6240\u9700\u7684\u521d\u59cb\u5316\u8bbe\u7f6e\uff0c\u5e76\u63d0\u4f9b\u9488\u5bf9\u8ba1\u7b97\u6240\u4ea7\u751f\u7684\u6570\u636e\u7684\u6d41\u7a0b\u5316\u5206\u6790\u3002\u6211\u4eec\u53ef\u4ee5\u901a\u8fc7\u4e0b\u56fe\u6765\u5bf9\u5176\u63d0\u4f9b\u670d\u52a1\u6709\u4e00\u4e2a\u76f4\u89c2\u4e86\u89e3\u3002\u9700\u8981\u6ce8\u610f\u7684\u662f\uff0cPymatgen\u4e5f\u63d0\u4f9b\u4e86\u57fa\u4e8eHypertext Transfer Protocol (HTTP)\u534f\u8bae\u83b7\u53d6MaterialsProject\u6570\u636e\u5e93\u4e2d\u6750\u6599\u6570\u636e\u7684\u63a5\u53e3\u3002<\/p>\n

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\u56fe\u4e09\u00a0 Pymatgen\u7684\u5de5\u4f5c\u539f\u7406\u56fe<\/strong><\/p>\n

FireWorks\uff08FWS\uff09\u7684\u529f\u80fd\u662f\u5bf9\u9ad8\u6027\u80fd\u8ba1\u7b97\u96c6\u7fa4\u4e0a\u8fd0\u884c\u7684\u9ad8\u901a\u91cf\u8ba1\u7b97\u5de5\u4f5c\u6d41\u8fdb\u884c\u4f5c\u4e1a\u7ba1\u7406\u3002\u8be5\u8f6f\u4ef6\u662f\u91c7\u7528python\u7f16\u5199\uff0c\u540c\u65f6\u4e0eMongoDB\u5b9e\u73b0\u6570\u636e\u4ea4\u6362\uff0c\u4ed6\u4eec\u5171\u540c\u6ee1\u8db3JavaScript Object Notation (JSON)\u6570\u636e\u4ea4\u6362\u683c\u5f0f\u3002\u7528\u6237\u53ef\u4ee5\u901a\u8fc7\u5b9a\u5236launchPad\u548cFireWorkers\u6765\u6ee1\u8db3\u7279\u5b9a\u8ba1\u7b97\u4efb\u52a1\u7684\u4f5c\u4e1a\u7ba1\u7406\u9700\u6c42\u3002FWS\u7684\u7a0b\u5e8f\u67b6\u6784\u7684\u7b80\u6613\u56fe\u793a\u5982\u4e0b\u3002<\/p>\n

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\u56fe\u56db FWS\u7684\u7a0b\u5e8f\u67b6\u6784\u7684\u7b80\u6613\u56fe\u793a<\/strong><\/p>\n

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\u56fe\u4e94 FWS\u7684\u6587\u4ef6\u8bed\u6cd5<\/strong><\/p>\n

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\u56fe\u516d FireWorks\u4efb\u52a1\u67b6\u6784<\/strong><\/p>\n

\u540c\u65f6\uff0cFWS\u501f\u52a9Appache\u4e5f\u5b9e\u73b0\u4e86\u5bf9\u8fd0\u884c\u5728\u8d85\u7b97\u4e0a\u7684\u8ba1\u7b97\u4f5c\u4e1a\u7684\u5b9e\u65f6\u76d1\u63a7\u3002<\/p>\n

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\u56fe\u4e03 \u8ba1\u7b97\u4efb\u52a1\u76d1\u89c6\u754c\u9762<\/strong><\/p>\n

\u6700\u540e\uff0cCustodian\u5bf9\u8ba1\u7b97\u4efb\u52a1\u8fd0\u884c\u8fc7\u7a0b\u4e2d\u53ef\u80fd\u51fa\u73b0\u7684\u9519\u8bef\u8fdb\u884c\u5408\u7406\u6821\u6b63\u3002\u4ee5\u4e0a\u8fd9\u4e9b\u529f\u80fd\u4fdd\u8bc1\u4e86FWS\u5728\u9ad8\u6027\u80fd\u8ba1\u7b97\u96c6\u7fa4\u4e0a\u8d85\u957f\u65f6\u95f4\u7a33\u5b9a\u8fd0\u884c\u5927\u91cf\u6750\u6599\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u548c\u6570\u636e\u5206\u6790\u3002<\/p>\n

\u4e09\u3001<\/strong>Materials Project <\/strong>\u5bf9\u529f\u80fd\u6750\u6599\u5f00\u53d1\u7684\u5f71\u54cd<\/strong><\/p>\n

\u8fd0\u884c\u5728Materials Project\u4e0a\u7684\u9ad8\u901a\u91cf\u8ba1\u7b97\u5df2\u4fc3\u8fdb\u4e86\u591a\u79cd\u65b0\u578b\u6750\u6599\u7684\u8bbe\u8ba1\u7814\u53d1\u3002\u4f8b\u5982\uff0cProf. Ceder\u7b49\u4eba\u901a\u8fc7\u9ad8\u901a\u91cf\u7b5b\u9009LiA 0.5<\/sub> B 0.5<\/sub> O 2<\/sub>\u5316\u5408\u7269\u7ed3\u6784\u7a7a\u95f4\uff0c\u6210\u529f\u9884\u6d4bLiCo 0.5<\/sub> Zr 0.5<\/sub> O 2<\/sub>\u8fd9\u4e00\u9ad8\u80fd\u91cf\u5bc6\u5ea6\u9502\u7535\u6750\u6599\uff0c\u5e76\u5df2\u88ab\u5b9e\u9a8c\u6240\u8bc1\u660e\u3002<\/p>\n

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\u56fe\u516b \u9ad8\u901a\u91cf\u7b5b\u9009<\/strong><\/p>\n

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\u56fe\u4e5d\u00a0 LiCo 0.5<\/sub> Zr 0.5<\/sub> O 2 <\/sub>\u7684\u5b9e\u9a8c\u9a8c\u8bc1\uff08\u53c2\u8003\u6587\u732e\u914d\u56fe\uff09<\/strong><\/p>\n

\u9ad8\u901a\u91cf\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u6240\u4ea7\u751f\u7684\u6750\u6599\u6027\u8d28\u6570\u636e\uff0c\u540c\u65f6\u4e5f\u662f\u7528\u4e8e\u673a\u5668\u5b66\u4e60\u7684\u5f88\u597d\u7684\u5b66\u4e60\u6837\u672c\uff0c\u901a\u8fc7\u5b9a\u4e49\u6070\u5f53\u7684\u6750\u6599\u95ee\u9898\uff0c\u53ef\u4ee5\u901a\u8fc7\u6570\u636e\u6316\u6398\u7b97\u6cd5\u5f62\u6210\u63cf\u8ff0\u5668\uff0c\u5e76\u7528\u4e8e\u672a\u77e5\u6750\u6599\u6570\u636e\u96c6\u6216\u6750\u6599\u6027\u8d28\u7684\u9884\u6d4b\u3002Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson \u53caMark Asta \u7b49\u4eba\u901a\u8fc7\u5bf9\u5df2\u77e5\u7684\u7ea61000\u79cd\u65e0\u673a\u5316\u5408\u7269\u6765\u81ea\u9ad8\u901a\u91cf\u8ba1\u7b97\u7684\u6750\u6599\u6570\u636e\uff0c\u901a\u8fc7\u673a\u5668\u5b66\u4e60\u7684\u65b9\u6cd5\u4ea7\u751f\u4e86\u63cf\u8ff0\u5668\uff0c\u5e76\u5c06\u5176\u7528\u4e8e\u6750\u6599\u529b\u5b66\u6027\u8d28\u9884\u6d4b\uff0c\u4e0e\u6750\u6599\u5b9e\u9a8c\u6570\u636e\u83b7\u5f97\u4e86\u5f88\u597d\u7684\u5339\u914d\u3002\u6750\u6599\u6570\u636e\u7531Materials Project\u7684\u9ad8\u901a\u91cf\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u5e73\u53f0\u6240\u4ea7\u751f\uff0c\u4ee5\u4e0b\u7ed9\u8be5\u5de5\u4f5cFireWorks\u7684\u5de5\u4f5c\u6d41\u7a0b\u56fe\u3002<\/p>\n

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\u56fe\u5341 \u8be5\u4efb\u52a1\u7684FireWorks\u7684\u5de5\u4f5c\u6d41\u7a0b\u56fe<\/strong><\/p>\n

\u5bf9\u4e8e\u673a\u5668\u5b66\u4e60\u6240\u4ea7\u751f\u7684\u6750\u6599\u9884\u6d4b\u6570\u636e, Prof. Asta \u7b49\u4eba\u4e5f\u5c06\u5bf9\u5b83\u4eec\u8fdb\u884c\u4e86\u53ef\u89c6\u5316\u5904\u7406\uff0c\u4f7f\u5f97\u6570\u636e\u62e5\u6709\u4e86\u5f88\u597d\u7684\u53ef\u8bfb\u6027\u3002<\/p>\n

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\u56fe\u5341\u4e00 \u6750\u6599\u6570\u636e\u53ef\u89c6\u5316<\/strong><\/p>\n

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\u4e09\u3001\u5c0f\u7ed3\uff1a<\/strong><\/p>\n

\u8bf8\u5982Materials Project, AFLOWlib\u4e4b\u7c7b\u7684\u9ad8\u901a\u91cf\u8ba1\u7b97\u6750\u6599\u5f00\u53d1\u5e73\u53f0, \u6709\u6548\u7684\u7f29\u77ed\u4e86\u65b0\u6750\u6599\u7684\u5f00\u53d1\u5468\u671f, \u663e\u8457\u964d\u4f4e\u65b0\u6750\u6599\u5f00\u53d1\u6210\u672c\u3002 \u9ad8\u6027\u80fd\u8ba1\u7b97\u96c6\u7fa4\u7684\u5f00\u59cb\u53d1\u5c55, \u4ee5\u53ca\u6570\u636e\u6316\u6398\u5728\u6d77\u91cf\u6750\u6599\u6570\u636e\u4e2d\u7684\u6210\u529f\u5e94\u7528\u4f7f\u5f97\u6750\u6599\u57fa\u56e0\u7ec4\u8ba1\u5212\u5c55\u73b0\u51fa\u5de8\u5927\u7684\u6f5c\u5728\u7ecf\u6d4e\u4ef7\u503c\u3002<\/p>\n

\u56db\u3001\u4e3b\u8981\u53c2\u8003\u6587\u732e\uff1a<\/strong><\/p>\n

\u00a0[1]Eagar,T.; King, M. Technology Review (00401692) 1995, 98, 42.<\/p>\n

[2]Anubhav Jain, Kristin A. Persson, and Gerbrand Ceder, Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases, APL MATERIALS 4, 053102 (2016) .<\/p>\n

\u00a0[3]S.P. Ong, W.D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, et al. ,\u00a0\u00a0\u00a0\u00a0\u00a0 Comput. Mater. Sci. 68 (2013) 314\u2013319.<\/p>\n

[4]Jain, S.P. Ong, D. Gunter, W. Chen, B. Medasani, X. Qu, et al., Fireworks: a<\/p>\n

dynamic workflow system designed for high-throughput applications,<\/p>\n

Concurr. Comput. Pract. Exp. (2014) .<\/p>\n

[5]A Urban, I Matts, A Abdellahi, G Ceder, Computational Design and Preparation of Cation\u2010Disordered Oxides for High\u2010Energy\u2010Density Li\u2010Ion Batteries, Adv. Energy Mater. 2016, 1600488.<\/p>\n

[6]Maarten de Jong , Wei Chen,\u00a0 Thomas Angsten , Anubhav Jain, Randy Notestine,\u3000Anthony Gamst, Marcel Sluiter, Chaitanya Krishna Ande, Sybrand van der Zwaag,Jose J. Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson &Mark Asta\uff0cCharting the complete elastic\u3000properties of inorganic crystalline\u3000compounds\uff0cSCIENTIFIC DATA, 2:150009.<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8\u5b66\u672f\u5e72\u8d27\u7ec4pengyuman\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u7f16\u8f91\u6574\u7406\u3002<\/p>\n

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