DIAMOND - BASIS SET 6-21 MODIFIED + POLARIZATION
CRYSTAL
0 0 0
227
3.57
1
6  0.125 0.125 0.125
END
6 4
0 0 6 2.0 1.0
 3048.0    0.001826
  456.4    0.01406
  103.7    0.06876
   29.23   0.2304
    9.349  0.4685
    3.189  0.3628
0 1 2 4.0 1.0
    3.665 -0.3959 0.2365
    0.7705 1.216  0.8606
0 1 1 0.0 1.0
    0.216  1.0    1.0
0 3 1 0.0 1.0
    0.8    1.0
99 0
END
SHRINK
8 8
PPAN
SETPRINT 
2
66 -1 48  1
END