POSCAR

黒磷

p1
1.0
        3.3199000359         0.0000000000         0.0000000000
        0.0000000000        10.3677997589         0.0000000000
        0.0000000000         0.0000000000         4.3154001236
    P
    8
Direct
     0.500000000         0.104370002         0.917900012
     0.500000000         0.895629975         0.082099975
     0.500000000         0.395630021         0.417900094
     0.500000000         0.604369979         0.582099988
     0.000000000         0.604369979         0.917900012
    -0.000000000         0.395630021         0.082099975
     0.000000000         0.895629975         0.417900094
    -0.000000000         0.104370002         0.582099988

金刚石

c1
1.0
        3.5666060448         0.0000000000         0.0000000000
        0.0000000000         3.5666060448         0.0000000000
        0.0000000000         0.0000000000         3.5666060448
    C
    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
     0.749999967         0.250000000         0.749999967
     0.250000000         0.250000000         0.250000000
     0.250000000         0.749999967         0.749999967
     0.749999967         0.749999967         0.250000000

闪锡矿

s1 zn1
1.0
        5.4340000153         0.0000000000         0.0000000000
        0.0000000000         5.4340000153         0.0000000000
        0.0000000000         0.0000000000         5.4340000153
   Zn    S
    4    4
Direct
     0.000000000         0.000000000         0.000000000
     0.000000000         0.500000000         0.500000000
     0.500000000         0.000000000         0.500000000
     0.500000000         0.500000000         0.000000000
     0.250000000         0.250000000         0.250000000
     0.750000000         0.750000000         0.250000000
     0.750000000         0.250000000         0.750000000
     0.250000000         0.750000000         0.750000000