Si trajectory
5.43
  1.0  0.0  0.0
  0.0  1.0  0.0
  0.0  0.0  1.0
Si
2
Direct configuration=     1
  0.000  0.000  0.000
  0.500  0.500  0.000
Direct configuration=     2
  0.010  0.005  0.003
  0.510  0.505  0.003
