金刚石型结构的POSCAR

C、Si等元素的晶体结构都是金刚石型。下面给出了Si的POSCAR。

Si
1.0
        5.4299998283         0.0000000000         0.0000000000
        0.0000000000         5.4299998283         0.0000000000
        0.0000000000         0.0000000000         5.4299998283
   Si
    8
Direct
     0.000000000         0.000000000         0.000000000
     0.000000000         0.500000000         0.500000000
     0.500000000         0.500000000         0.000000000
     0.500000000         0.000000000         0.500000000
     0.750000000         0.250000000         0.750000000
     0.250000000         0.250000000         0.250000000
     0.250000000         0.750000000         0.750000000
     0.750000000         0.750000000         0.250000000

标签: vasp

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