testMortonIndex.txt 1.53 KB
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30 13 -1.5 -1.5 -1.5
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 28 29 30 31 32
Generated by setOfAtoms::writeXYZFile() 
   C       -1.17631        -2.9236       0.466709
   C      -0.351932       -4.12138       0.593595
   C        1.00849       -3.70139       0.565864
   C        2.20902       -4.39449       0.612682
   C        3.38627        -3.6522       0.602918
   C        3.35911        -2.2694        0.51364
   C        2.16387       -1.56973       0.443924
   C        0.97859       -2.30064       0.472664
   N       -0.32119       -1.83859        0.44697
   O      -0.815381       -5.26558       0.697367
   C       -2.51589        -2.8464       0.421292
   C       -3.34027       -1.64862       0.294405
   C       -4.70069       -2.06861       0.322137
   C       -5.90122       -1.37551       0.275319
   C       -7.07847        -2.1178       0.285083
   C       -7.05131        -3.5006        0.37436
   C       -5.85607       -4.20027       0.444076
   C       -4.67079       -3.46936       0.415337
   N       -3.37101       -3.93141       0.441031
   O       -2.87682      -0.504422       0.190634
   H        2.29813       -5.38653       0.591442
   H        4.26816       -4.15387        0.68474
   H        4.26639       -1.73771       0.448414
   H        2.15419      -0.477975       0.345573
   H      -0.663234      -0.930524       0.326137
   H       -5.99033      -0.383468       0.296559
   H       -7.96028       -1.61613       0.203205
   H       -7.95859       -4.03229       0.439587
   H       -5.84631       -5.29203       0.542371
   H       -3.02897       -4.83948       0.561863