ExampleFiles/example.xyz at main · hwkr/ExampleFiles · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
   25

 U     0.026459     0.052918     0.000000
 O    -0.145524     2.069395     1.510182
 H     0.335985     2.267414     2.322663
 H    -0.724075     2.816820     1.398251
 O     1.483597     1.549744    -1.417576
 H     2.069266     1.315744    -2.137451
 H     1.706575     2.460892    -1.199810
 O    -0.145524    -2.201689     1.192676
 H    -0.785785    -2.426168     1.872863
 H     0.380109    -3.002032     1.080745
 O    -1.536515    -1.470368    -1.285282
 H    -2.042808    -1.209908    -2.058075
 H    -1.627199    -2.434434    -1.279186
 O    -1.549744     1.324844    -1.523412
 H    -1.355432     1.738531    -2.388810
 H    -2.527040     1.362610    -1.490857
 O     1.470368    -1.695268    -1.179446
 H     1.170220    -2.373543    -1.806716
 H     2.368286    -1.971164    -0.988139
 O    -2.069395    -0.079377     1.430806
 H    -2.763902    -0.750533     1.437939
 H    -2.201267     0.375673     2.282975
 O     2.201689    -0.079377     1.272052
 H     2.492315    -0.746097     1.912551
 H     3.054950     0.353651     1.041057