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pevil

铜虫 (初入文坛)

[求助] .cell 文件中的mixture 是什么意思 该怎么处理?

RT
CCTO  钙钛矿结构
结构文件中 有一行是mixture
Ti   0.0000000000000000   0.4999999999999999   0.4999999999999999 MIXTURE:(   1  0.570000)
Ti   0.4999999999999999   0.9999999999999999   0.9999999999999999 MIXTURE:(   2  0.570000)
Ti   0.4999999999999999   0.0000000000000000   0.4999999999999999 MIXTURE:(   3  0.570000)
Ti   0.9999999999999999   0.4999999999999999   0.9999999999999999 MIXTURE:(   4  0.570000)
Ti   0.4999999999999999   0.4999999999999999   0.0000000000000000 MIXTURE:(   5  0.570000)
Ti   0.9999999999999999   0.9999999999999999   0.4999999999999999 MIXTURE:(   6  0.570000)
Ti   0.2500000000000000   0.2500000000000000   0.2500000000000000 MIXTURE:(   7  0.570000)
Ti  -0.2500000000000000  -0.2500000000000000   0.2500000000000000 MIXTURE:(   8  0.570000)
Ti  -0.2500000000000000   0.2500000000000000  -0.2500000000000000 MIXTURE:(   9  0.570000)
Ti   0.2500000000000000  -0.2500000000000000  -0.2500000000000000 MIXTURE:(  10  0.570000)
Ti  -0.2500000000000000  -0.2500000000000000  -0.2500000000000000 MIXTURE:(  11  0.570000)
Ti   0.2500000000000000   0.2500000000000000  -0.2500000000000000 MIXTURE:(  12  0.570000)
Ti   0.2500000000000000  -0.2500000000000000   0.2500000000000000 MIXTURE:(  13  0.570000)
Ti  -0.2500000000000000   0.2500000000000000   0.2500000000000000 MIXTURE:(  14  0.570000)
Cu   0.0000000000000000   0.4999999999999999   0.4999999999999999 MIXTURE:(   1  0.430000)
Cu   0.4999999999999999   0.9999999999999999   0.9999999999999999 MIXTURE:(   2  0.430000)
Cu   0.4999999999999999   0.0000000000000000   0.4999999999999999 MIXTURE:(   3  0.430000)
Cu   0.9999999999999999   0.4999999999999999   0.9999999999999999 MIXTURE:(   4  0.430000)
Cu   0.4999999999999999   0.4999999999999999   0.0000000000000000 MIXTURE:(   5  0.430000)
Cu   0.9999999999999999   0.9999999999999999   0.4999999999999999 MIXTURE:(   6  0.430000)
Cu   0.2500000000000000   0.2500000000000000   0.2500000000000000 MIXTURE:(   7  0.430000)
Cu  -0.2500000000000000  -0.2500000000000000   0.2500000000000000 MIXTURE:(   8  0.430000)
Cu  -0.2500000000000000   0.2500000000000000  -0.2500000000000000 MIXTURE:(   9  0.430000)
Cu   0.2500000000000000  -0.2500000000000000  -0.2500000000000000 MIXTURE:(  10  0.430000)
Cu  -0.2500000000000000  -0.2500000000000000  -0.2500000000000000 MIXTURE:(  11  0.430000)
Cu   0.2500000000000000   0.2500000000000000  -0.2500000000000000 MIXTURE:(  12  0.430000)
Cu   0.2500000000000000  -0.2500000000000000   0.2500000000000000 MIXTURE:(  13  0.430000)
Cu  -0.2500000000000000   0.2500000000000000   0.2500000000000000 MIXTURE:(  14  0.430000)
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souledge

专家顾问 (著名写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★
感谢参与,应助指数 +1
liliangfang: 金币+1, 谢谢交流 2012-08-22 21:11:50
pevil: 金币+5, ★★★★★最佳答案 2012-08-27 10:59:39
表示使用了VCA(Virtual Crystal Approximation)方法。
思想重于技巧,内涵重于表象
2楼2012-08-22 17:40:52
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