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=-1.9055116947570807 stress="0.00013056487657729256 3.8202919376925594e-05 1.7224661182544516e-05 3.8202919376925594e-05 9.8014992446197e-05 -1.3629469812981595e-05 1.7224661182544516e-05 -1.3629469812981595e-05 7.054671081569547e-05" free_energy=-1.9055116947570807 pbc="F F F" O 20.70193606 20.79106199 21.29417082 -0.12548088 -0.09800364 -0.21666124 N 22.70408111 22.51855009 22.45887194 1.69042317 -0.36031913 0.38652524 B 24.18845412 21.00488146 21.15209809 0.35542854 1.20194545 0.48129709 H 25.72577322 22.40988535 22.58946593 -0.47462896 -0.43205747 -0.43000229 O 21.27354104 24.09200182 21.07675992 -0.20739042 0.11377842 -0.45439300 N 22.11557871 25.79497883 22.53315337 0.04971726 0.16249751 0.02799275 H 23.83817280 23.51543276 21.16717754 -0.61390404 -1.36906069 0.92191564 H 25.79119256 25.30691229 22.66188986 -1.01110674 -0.48522672 0.59881125 B 20.94564997 20.74841186 23.99214527 0.56881173 1.44734420 0.76021381 H 22.28289597 22.26680101 25.40920482 -0.69504758 -0.49332129 -0.86501307 N 23.73108817 21.19215061 24.16717744 -0.83560966 0.81879084 -1.15901692 O 25.64995810 22.38241608 25.66523617 0.17696365 -0.21714871 0.15998535 B 20.88290997 23.87846166 23.85733739 1.54895342 -0.79334592 0.46028724 N 22.67758435 25.74700436 25.61224407 -0.08132322 0.01419981 0.02748432 B 23.86975542 24.35931717 23.82706660 0.36300626 0.53456989 0.07156334 O 25.56489897 24.95987043 25.48041528 -0.70881252 -0.04464256 -0.77098951