64 Lattice="70.0 0.0 0.0 0.0 70.0 0.0 0.0 0.0 70.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-85.27339461097809 stress="0.00026591516831110207 4.723088910682453e-06 1.4897463715859494e-05 4.723088910682453e-06 0.00032039337904966 5.8231458152302905e-05 1.4897463715859494e-05 5.8231458152302905e-05 0.0002679742183493922" free_energy=-85.27339461097809 pbc="F F F" O 34.72021630 35.42629906 35.16520443 0.00900265 0.05949325 -0.00937710 H 36.60512204 36.59831698 36.97279181 0.96183981 -2.22473555 0.15754315 C 37.71650594 37.26164024 35.32042799 6.31487706 9.48057478 8.75811350 N 38.43659949 38.31009175 36.31218457 -4.68186407 -11.28105789 -6.80170026 O 37.40169121 34.90934898 37.20521290 -0.84947751 2.11163863 -0.33694592 H 38.92222541 36.16587602 38.33048331 2.60610171 3.61469122 -3.04352549 N 34.79900080 37.44835425 37.93073146 4.39344791 4.93943091 2.80512922 C 35.86494348 38.59138448 38.56706322 -4.71484195 -4.46725162 -2.60044589 H 40.06034821 35.14019524 35.14078725 2.96082905 5.09908062 4.43594480 C 40.76620734 36.30159094 36.15037050 -4.52374698 -1.72700128 -0.50689571 N 42.01547696 37.97198229 35.08339758 -1.14257317 -1.50241053 0.60696238 H 43.25513329 38.66760704 36.66069112 -3.15985828 4.96820309 1.51967119 N 41.79520333 35.00533860 38.03033362 0.88638236 1.67308423 -0.05338293 N 43.37740855 36.70682633 38.72926094 -1.08908066 -1.34671698 -0.59841561 C 39.65171890 37.17795067 37.65667722 -0.34719789 -3.78511540 -2.15666533 O 41.10922582 38.47631084 39.09245405 0.82165715 -1.30170413 1.36294496 H 35.05088604 40.04659323 35.29116440 4.98458552 3.90068357 2.23876161 N 36.16071692 40.91670414 35.82554764 -1.56404965 -1.84830524 -3.03942738 O 37.54528696 41.63190253 35.33873521 -3.08695007 -1.53030986 1.52105584 C 38.72666693 43.60305861 36.55068132 1.12187852 -1.78132927 1.51177589 H 37.53442838 40.67503310 37.18986122 -0.23510666 0.06473238 -0.34702441 C 39.21090755 41.43425518 38.32905032 -3.44271084 -6.69445389 7.59247321 O 34.81336380 42.10607405 37.61601758 0.17052171 -0.86196435 0.73343587 O 36.04925635 43.36026247 39.16280620 3.47217641 -1.69138261 0.25371561 H 40.17478242 39.71910943 34.75268148 -0.06185049 0.05486641 -0.05359585 N 41.43612122 41.16538921 36.55268805 5.89158608 -7.67048932 3.84808734 N 42.52882432 43.22187595 35.06914128 2.87956668 -0.13051258 1.91344568 O 44.11552107 43.25811845 36.01125597 -2.91405464 -0.08003527 -1.76176048 C 42.36564686 39.99226524 37.20313989 -2.64765957 3.54393415 -4.51085370 C 43.45921660 41.33001882 38.89625539 -2.91997778 0.97152312 1.10516568 C 39.57712781 42.19157714 37.79694501 2.56569016 8.67291725 -9.08152211 O 41.66505036 43.57797720 38.57914103 0.18246432 -3.22466175 3.02373886 N 34.76272324 35.12337694 39.82599836 0.20693364 0.56132542 0.44260894 N 35.95571561 36.63001045 41.55559663 -7.63678211 11.32028744 1.68349400 C 37.60064496 36.79384204 39.81238085 -0.33865652 -0.83878152 1.76976785 N 39.16309496 39.01609298 41.18364446 4.01006091 3.97816945 -8.40652460 O 37.20770524 35.23781530 41.82403921 -0.10166954 0.80833502 0.15846838 O 38.88693183 36.27104137 43.59211257 1.25338930 1.34592016 -1.62099018 C 35.21927432 37.82693353 41.99044096 9.26907886 -11.85558830 -3.33093525 N 36.57251398 39.22108487 42.89089050 -3.73705856 -0.09375466 0.86243030 O 39.75342915 35.40862760 40.36579349 0.96996595 1.40761700 1.10122929 O 40.80342859 36.17839541 41.33769909 -4.60266593 1.89794501 1.31946229 H 42.11177402 37.82075640 40.37601933 3.90312185 4.09869496 -0.75692546 C 43.61619066 38.59301067 40.77676913 -5.80184636 -3.01319323 -1.56804221 N 43.23127859 34.50888009 42.73620475 0.23069582 3.49730285 1.29376991 N 43.36706329 36.42543643 43.45548215 -0.25273091 -3.45840739 -1.33122838 H 39.73302954 37.12597836 42.22029630 1.92709387 -4.27835732 -0.71179202 H 41.58283094 39.04002495 43.90903668 2.45594857 2.34705585 -5.94285016 N 34.99709589 40.84775574 39.60571677 0.33231033 0.51036746 -0.63970966 C 36.30360486 41.68987294 41.58397992 -4.40551694 3.49448574 2.70091944 C 37.78193156 42.53369020 39.37947367 -3.15349135 3.41306745 2.63212314 H 37.99641988 43.49387342 40.85165165 -0.12654034 -2.25202857 -3.40403357 O 37.51008891 39.38445697 42.33089291 2.42891703 -1.92947591 -0.03182037 O 39.17981974 40.80486166 43.64673105 1.22341924 2.47882919 -1.93962682 N 35.37341604 42.21989129 42.36678169 3.64014779 -0.88513366 -1.84987265 O 36.10838723 43.64216985 43.75991475 -0.35536945 -1.51755714 -1.57085848 H 39.67750072 39.62045263 40.01046128 -2.90750769 -4.07513058 7.17205860 H 41.10463923 41.63962190 40.99899769 1.86822073 2.49195307 -3.50722938 O 41.78407638 42.23872421 39.91620605 -0.53289244 -0.29717829 -0.24639080 H 43.77353416 43.79092641 40.88578513 -0.00696067 0.02605636 -0.07886367 H 42.10011183 39.52805468 42.67786667 -2.60278201 -2.43356252 6.01268132 C 43.29109290 41.67234510 42.99313376 0.06829991 0.02854453 0.01236961 C 39.80800144 42.35740494 42.25790937 -0.03416127 -2.83225794 1.25652296 H 42.05014816 43.93486106 43.66839283 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