4
Lattice="3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-6.495326957117014 stress="0.4803612220952286 -0.09446726923599161 -0.011758836591516792 -0.09446726923599161 0.22688592222651505 0.004176134993763185 -0.011758836591516792 0.004176134993763185 0.27239248500454416" free_energy=-6.495326957117014 pbc="T F F"
H       0.23956773       0.14408857       0.20902946       0.69588859       2.28027974       1.07389314 
C       1.29590009       1.66265408       0.04052745      -1.85120127      -1.11548649       5.24595395 
O       1.23417086       0.18168807       1.60890821      -3.02554002       2.28484154      -0.15553075 
C       0.03839703       1.45376057       1.22340307       4.18085270      -3.44963479      -6.16431633