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=-60.125289872336715 stress="0.0002307644092047338 -6.485978113646028e-05 -2.7045159480938952e-05 -6.485978113646028e-05 0.00030110091747340937 5.7148382629281804e-05 -2.7045159480938952e-05 5.7148382629281804e-05 0.0002557571521348837" free_energy=-60.125289872336715 pbc="F F F" O 34.72021630 35.42629906 35.16520443 -0.01869263 0.00539239 -0.01633388 H 36.60512204 36.59831698 36.97279181 0.95278574 -2.05567207 0.20840680 C 37.71650594 37.26164024 35.32042799 6.41225600 9.67655383 8.89271406 N 38.43659949 38.31009175 36.31218457 -4.68993997 -11.54907164 -6.85219273 O 37.40169121 34.90934898 37.20521290 -0.91047924 1.88360538 -0.35205048 H 38.92222541 36.16587602 38.33048331 2.58578426 3.75995836 -3.10179446 N 34.79900080 37.44835425 37.93073146 4.10372732 4.92793660 2.77861962 C 35.86494348 38.59138448 38.56706322 -5.13263229 -1.71130937 -0.55617737 H 40.06034821 35.14019524 35.14078725 2.97687805 5.11482649 4.41804638 C 40.76620734 36.30159094 36.15037050 -4.37985261 -1.71390911 -0.53461383 N 42.01547696 37.97198229 35.08339758 -1.21567810 -1.52776161 0.68470032 H 43.25513329 38.66760704 36.66069112 -3.14383374 4.91337411 1.46301228 N 41.79520333 35.00533860 38.03033362 0.78990390 1.69877060 -0.11959893 N 43.37740855 36.70682633 38.72926094 -1.12628192 -1.20459729 -0.52919012 C 39.65171890 37.17795067 37.65667722 -0.45772097 -3.80267388 -2.21917049 O 41.10922582 38.47631084 39.09245405 2.00503162 -0.93223648 2.74810845 H 35.05088604 40.04659323 35.29116440 5.17546940 4.00677367 2.36120384 N 36.16071692 40.91670414 35.82554764 -1.64430199 -1.94844060 -3.08514329 O 37.54528696 41.63190253 35.33873521 -3.19513017 -1.45701463 1.40969766 C 38.72666693 43.60305861 36.55068132 1.16592564 -1.75718000 1.48260263 H 37.53442838 40.67503310 37.18986122 -0.27609205 -0.05376976 -0.31922704 C 39.21090755 41.43425518 38.32905032 -3.57501382 -6.68092667 7.59293373 O 34.81336380 42.10607405 37.61601758 0.06269395 -0.16283998 -0.22978046 O 36.04925635 43.36026247 39.16280620 3.95662166 -1.84464001 0.56395885 H 40.17478242 39.71910943 34.75268148 0.00402281 0.03816324 -0.02896858 N 41.43612122 41.16538921 36.55268805 5.90911854 -7.85238918 4.09517004 N 42.52882432 43.22187595 35.06914128 2.86680272 -0.11516013 1.89574046 O 44.11552107 43.25811845 36.01125597 -2.92197002 -0.04352628 -1.76873434 C 42.36564686 39.99226524 37.20313989 -2.78305952 3.68481568 -4.70946809 C 43.45921660 41.33001882 38.89625539 -2.88970122 0.95591062 1.09781671 C 39.57712781 42.19157714 37.79694501 2.58790757 8.66056353 -9.14722198 O 41.66505036 43.57797720 38.57914103 0.20791075 -3.27417759 3.05532159 N 34.76272324 35.12337694 39.82599836 0.22235464 0.56437332 0.43333771 N 35.95571561 36.63001045 41.55559663 -7.68309482 11.42560625 1.68596345 C 37.60064496 36.79384204 39.81238085 -0.40628696 -0.81116705 1.79959725 N 39.16309496 39.01609298 41.18364446 3.32172589 4.16764291 -7.61061270 O 37.20770524 35.23781530 41.82403921 -0.12335684 0.80311608 0.19224763 O 38.88693183 36.27104137 43.59211257 1.17902501 1.25357987 -1.56995837 C 35.21927432 37.82693353 41.99044096 7.32713035 -14.16296267 -4.73029066 N 36.57251398 39.22108487 42.89089050 -42.43399698 -17.88128533 -10.87385111 O 39.75342915 35.40862760 40.36579349 1.01775909 1.37511253 1.18505943 O 40.80342859 36.17839541 41.33769909 -4.57457129 1.66884074 1.17363966 H 42.11177402 38.19107482 40.37601933 2.60926231 2.22448678 -2.19831730 C 43.61619066 38.59301067 40.77676913 -5.51831596 -1.61800261 -1.48965918 N 43.23127859 34.50888009 42.62928397 0.55131917 3.18888395 1.36325682 N 43.57033743 36.42543643 43.45548215 -0.58566513 -3.10021350 -1.39472299 H 39.73302954 37.12597836 42.22029630 1.96678788 -3.95390145 -0.70562630 H 41.58283094 39.04002495 43.90903668 2.51450367 2.35547695 -6.01037466 N 35.35299107 40.05115082 39.65011055 0.92599135 -2.90671186 -2.17035435 C 36.30360486 41.68987294 41.58397992 -9.48783573 7.58508231 7.55033381 C 37.78193156 42.53369020 39.37788602 -3.65080737 0.99784507 -1.15060709 H 37.90014803 43.70438441 41.22061338 0.03440701 0.18483012 0.09934630 O 37.04849257 39.45056440 43.02888798 42.59567221 18.43632671 11.59224532 O 38.68129478 40.57767374 43.63114140 1.67070791 1.69242173 -0.28624157 N 35.37341604 42.44655607 42.36678169 9.83069034 -6.79003307 -7.02399264 O 36.86492748 43.64216985 43.75991475 -0.70739141 -0.61927233 -0.69543841 H 39.67750072 39.62045263 40.01046128 -3.06733007 -4.20165522 7.50441276 H 41.10463923 41.63962190 40.99899769 1.57638582 2.34970683 -3.04512753 O 41.78407638 42.23872421 39.91620605 -0.41595117 -0.05586768 -0.68970580 H 43.77353416 43.79092641 40.88578513 0.02281656 0.04068503 0.00370314 H 42.10011183 39.52805468 42.67786667 -2.60191254 -2.42895415 6.03626123 C 43.29109290 41.67234510 42.99313376 0.08733754 0.02903445 0.03278976 C 39.80800144 42.35740494 42.25790937 0.41580276 -1.50088623 -0.20076327 H 42.05014816 43.93486106 43.66839283 -0.01562285 0.04851329 0.01506231