fullscf.spin.dat

          24
   6.26700   0.00000   0.00000
   0.00000   6.26700   0.00000
   0.00000   0.00000   6.26700
O    3.08800   3.70000   3.12400
H    4.05800   3.70000   3.12400
H    2.76400   3.13200   3.84100
O    2.47000   0.39000   1.36000
H    1.54000   0.37000   1.73000
H    2.48000   0.00000   0.44000
O    1.99300   0.41700   5.25000
H    2.39300   1.32700   5.16000
H    0.99300   0.49700   5.31000
O    2.05300   6.09700   3.48000
H    2.12300   5.20700   3.02000
H    1.11300   0.17000   3.40000
O    4.90000   5.37700   2.14000
H    5.51000   6.17700   2.18000
H    3.95000   5.68700   2.21000
O    0.92000   3.82700   0.56000
H    0.00000   3.54700   0.27000
H    1.23000   4.59700   0.00000
O    0.89000   2.03700   3.41000
H    0.72000   2.86700   2.87000
H    1.79000   1.66700   3.19000
O    4.45000   4.61700   5.43000
H    4.75000   3.89700   4.81000
H    4.06000   4.21700   6.26000