1 2 3 4 5 6 7 8 9 |
6 cell= 15.00000000 0.00000000 0.00000000 0.00000000 15.00000000 0.00000000 0.00000000 0.00000000 15.00000000 nsc= 1 1 1 O 0.00000000 0.00000000 0.00000000 H 0.75700000 0.58600000 0.00000000 H -0.75700000 0.58600000 0.00000000 O 0.00000000 3.50000000 0.00000000 H -0.36258123 4.38599089 0.00000000 H 0.94858123 3.62899089 0.00000000 |