16
Lattice="42.0 0.0 0.0 0.0 42.0 0.0 0.0 0.0 42.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4.641244154609227 stress="9.469027892145527e-05 -4.5411671949969595e-06 3.50768875877746e-05 -4.5411671949969595e-06 0.00013631619544556938 -4.680526058562709e-05 3.50768875877746e-05 -4.680526058562709e-05 7.005729234712106e-05" free_energy=-4.641244154609227 pbc="F F F"
C       20.78997399      20.92894569      20.89496842      -0.02359404       0.31366245       0.01444051
H       22.46247704      23.00458118      22.16821141      -1.20744062       0.38058208      -0.65999647
N       23.87107487      21.19784412      20.87212138       0.27897744       0.27980431       0.15136893
O       25.49214527      22.50795817      22.26680101      -1.45960271       1.10108352      -1.43547661
O       20.90920482      23.73108817      21.19215061       1.14301422      -0.83336816       0.71530710
H       22.74642711      25.43412603      22.16362102      -0.12180352       0.14604233       0.01731703
C       24.16523617      23.88290997      20.87846166       1.32753267      -1.40985077       1.04027645
H       25.31448112      25.64538460      22.54332295       0.10178091       0.03294909       0.07524410
N       20.95061547      20.86975542      24.14592855       0.67855637       0.43475777       0.24614813
C       22.32706660      22.70359985      25.25068542       1.04260992       0.72837085      -1.34397651
N       23.72822113      20.77163296      24.04861328      -0.46642174       0.11283121       0.10316827
C       25.19912322      22.79811016      25.57473240      -0.25088589       1.84872560      -0.72938311
H       21.03420846      23.95517109      23.83317489      -0.20600349       0.11466711      -0.08547843
O       22.17369573      25.56216683      25.31954805       0.04801673      -0.32514973      -0.10210586
N       23.78209294      23.98656723      23.98688953      -0.65831989      -1.66923155       2.01641698
O       25.70470050      25.27493780      25.56636242      -0.22641635      -1.25587613      -0.02327051