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=-109.66752745193195 stress="0.00019004828011934176 3.804786437496172e-05 -0.00012013144947138277 3.804786437496172e-05 0.00014692300036071965 -8.887262033201408e-05 -0.00012013144947138277 -8.887262033201408e-05 0.00021954584674619754" free_energy=-109.66752745193195 pbc="F F F" H 35.35483746 35.73977393 35.22988388 3.97534394 3.10374440 2.64523547 O 36.16740554 36.35301780 35.77838765 -0.83353490 -2.19821454 -3.05998478 V 37.83821054 37.38020358 35.44296656 -21.25156387 -38.23743817 -15.23685323 V 38.55694649 38.60482543 36.04420528 26.38749389 35.62418382 16.98415563 V 38.19637812 34.60948643 37.22242913 1.22539562 4.89923628 1.26393666 C 39.02042568 36.81118187 38.48434117 7.21097984 -4.57630120 -6.33502815 O 35.25399711 37.12542697 37.51962935 0.20502002 0.29032082 0.29540225 C 36.62720882 38.72708056 38.75449065 0.36452171 0.57690656 -0.60357290 V 39.76285980 35.20983778 34.98708891 -1.97013941 0.60575595 0.09020378 V 41.69549468 36.04528020 36.30483182 -3.35540956 7.34381023 -1.20702611 O 42.61126541 37.89708951 34.70048379 -0.52047430 -2.13612511 2.08968109 C 44.14403248 38.94302055 36.24518929 -2.64520123 0.49838791 2.53950976 C 42.45604101 34.95028805 37.22015482 3.25284979 -2.00118586 4.35205174 V 44.22556003 35.88042174 39.30527025 -3.90678594 1.38602809 -0.72880923 O 39.91778610 37.39883607 37.39907412 -7.44790267 -3.31838387 2.73124777 H 41.23645183 38.30950741 38.57157838 0.52317786 0.69647276 -0.34918972 O 35.00862132 40.59691543 35.33403451 -0.38755553 0.48933017 0.54552087 O 36.22372089 40.91003156 36.36980207 -1.81532366 1.94389124 -1.28520675 O 38.09500202 42.33155284 34.85188910 2.54569071 3.28476367 2.11887360 O 39.01087214 43.53975792 35.64654347 -2.46971744 -3.25708564 -2.09809861 V 37.17102211 40.35325702 37.83930058 -17.31029436 -15.52712255 -1.72579370 V 38.60860035 41.21438049 38.25561348 24.47017794 3.25356405 -5.86215073 C 35.15559523 41.95073048 36.94196665 -1.74383208 0.32752694 -2.69005719 H 37.15839494 43.32185183 38.70710094 1.42619156 -1.84502866 0.46493496 O 39.89363965 39.51877562 35.09853026 -3.16855175 -2.00289515 2.12895513 C 41.16386411 41.20692538 36.40480564 0.53106015 -1.63372788 2.24569357 H 42.56068233 42.36169136 35.20857492 4.38121818 5.37614807 0.87128098 C 43.40967990 43.40256183 35.37150854 -4.40967353 -5.39225367 -0.84368409 V 42.36978108 39.49171092 38.22245859 1.48312271 3.81432133 -3.25399560 C 43.12757148 41.86178239 38.93946402 -3.56493462 0.53769891 6.16765887 C 40.30809140 42.49873455 38.24579662 -1.53495400 2.66604968 2.88005164 C 41.17899592 43.92999756 38.67349915 -3.80546092 -4.98891161 -1.51358060 H 35.17231776 35.36923375 39.56266663 0.00068595 -0.01248549 -0.00002706 H 36.27362239 36.32644483 41.63974069 -1.52473767 2.07863707 2.81052941 C 38.22886442 36.91440796 40.64906516 1.34515338 0.91444501 -0.58638514 V 38.99635386 38.38683479 41.66430966 8.51411453 -5.72861397 -5.31404834 C 37.41199931 35.14301898 43.01327267 -1.01357064 0.89592595 -0.25175984 C 39.57462881 36.35930654 43.90167749 0.87022378 1.76226056 -1.69003234 V 35.31393918 37.35802067 42.88414428 2.23446486 -6.35214610 -5.80241938 C 35.52284497 38.58725191 43.85556753 2.63322693 4.97953637 1.93760660 V 40.08819077 34.78447374 39.37681326 -2.06019873 5.18855426 -2.21072046 H 41.12422453 36.62421039 40.89334416 0.33080073 -0.29783182 -1.02987089 H 42.52989244 37.39976921 39.98278546 1.80908827 -2.42435654 -0.56584438 H 43.42898809 38.70236446 41.28797177 -0.02570879 -0.06444546 -0.03508332 H 41.77847612 35.24928207 42.84164959 0.00246276 -0.01358613 0.01285760 O 44.23348279 36.26404780 43.64822692 0.04415694 -0.05797947 -0.05888647 H 40.24096997 37.43485409 42.82390991 -2.19184978 -0.75551876 0.52228155 O 41.46199748 39.21887662 43.59249685 10.82871675 4.01082595 -5.43325277 O 35.05591195 40.49021043 39.72300842 3.07666609 0.99485193 3.16469522 V 36.36137872 41.02233876 41.67016751 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43.71293318 43.90705914 -0.03644307 -0.00453117 -0.02211987