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