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=-112.9207485816354 stress="0.00018591275499776517 3.798573734287325e-05 -0.00010503375003997994 3.798573734287325e-05 0.00017239150703798946 -7.230723240015742e-05 -0.00010503375003997994 -7.230723240015742e-05 0.00020490286141032672" free_energy=-112.9207485816354 pbc="F F F" H 35.35483746 35.73977393 35.22988388 4.04364316 3.20959235 2.74316445 O 36.16740554 36.35301780 35.77838765 -0.80185904 -2.34850493 -3.10028667 V 37.83821054 37.38020358 35.44296656 -20.29663441 -38.23353343 -14.88891398 V 38.55694649 38.60482543 36.04420528 26.51997167 34.82030872 16.51043010 V 38.19637812 34.60948643 37.22242913 0.55660728 4.98938692 0.11635768 C 39.02042568 36.81118187 38.48434117 1.35021062 -6.13730640 -2.50896141 O 35.25399711 37.12542697 37.51962935 0.16497101 0.27393938 0.32060684 C 36.62720882 38.72708056 38.75449065 0.44507555 0.67553013 -0.60327954 V 39.76285980 35.20983778 34.98708891 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41.95073048 36.94196665 -1.76959364 0.36343667 -2.63667302 H 37.15839494 43.32185183 38.70710094 1.35133343 -1.71593277 0.41113664 O 39.89363965 39.51877562 35.09853026 -2.83273513 -1.46207166 1.62773095 C 41.16386411 41.20692538 36.40480564 0.55974609 -1.66713400 2.30871464 H 42.56068233 42.36169136 35.20857492 4.35381834 5.39362650 0.85323923 C 43.40967990 43.40256183 35.37150854 -4.39966544 -5.40730353 -0.83778586 V 42.36978108 39.49171092 38.22245859 2.35430617 4.82396359 -3.77132871 C 43.12757148 41.86178239 38.93946402 -3.53300990 0.59344721 6.18569078 C 40.30809140 42.49873455 38.24579662 -1.60750803 2.62602515 2.91657678 C 41.17899592 43.92999756 38.67349915 -3.80431887 -4.99347562 -1.50865502 H 35.17231776 35.36923375 39.56266663 -0.00150739 -0.00432220 -0.00702377 H 36.27362239 36.32644483 41.63974069 -0.10229016 0.35684923 0.32009106 C 38.22886442 36.91440796 40.64906516 1.83202233 -0.27359062 -0.55602467 V 38.99635386 38.38683479 41.66430966 8.32114904 -5.80621804 -5.39473920 C 37.41199931 35.14301898 43.01327267 -0.69886182 0.54778430 -0.15420303 C 39.57462881 36.35930654 43.90167749 0.83500285 1.76102309 -1.70453006 V 35.31393918 37.35802067 42.49426206 1.92055667 2.66804989 1.99982069 C 35.74088308 39.02119168 43.74111201 3.53971749 -0.42458490 -5.90138804 V 39.51255850 34.78447374 39.43978029 -1.38735032 5.76557262 -0.69575223 H 41.96447083 35.77606402 41.64681803 0.10786018 -0.21695826 0.28694022 H 42.38914064 36.95196173 39.96251017 3.88511424 -2.29772175 -1.42317210 H 43.54225811 38.44563169 41.34903754 0.01707274 0.00251036 0.03558761 H 42.57922782 34.75665058 43.18295037 -0.17247658 0.18373278 -0.28620355 O 44.23348279 36.26404780 43.64822692 0.08371191 -0.02489798 -0.06663529 H 40.24096997 37.43485409 42.82390991 -2.04251770 -0.79443466 0.52763396 O 41.46199748 39.21887662 43.59249685 10.87350444 4.04317687 -5.49109426 O 35.05591195 40.49021043 39.72300842 3.07723953 1.03556973 3.16493800 V 36.36137872 41.02233876 41.67016751 -9.26919027 5.50822445 -2.63128145 V 38.35806374 42.43719631 39.62088870 0.38779122 13.98508553 12.58887053 O 38.73442281 43.83644012 41.41384903 2.28608827 -7.48949113 2.42113853 V 37.80396037 39.79741127 42.47740583 -2.10462714 2.74365087 11.61094274 H 38.54394962 41.18705395 44.14860951 -0.00533928 -0.02490025 -5.45972793 C 35.34890961 42.36778591 43.10398120 5.07877692 1.72173567 -1.74981612 H 36.31363141 43.80283703 43.47323906 -2.94077229 -4.38754309 -1.13514749 O 40.12549664 39.88914161 40.44643485 -1.63573307 -0.22598197 3.24565912 H 41.14600744 41.00043315 41.31887970 -2.08319761 -1.54634845 -1.19563212 C 42.72458809 42.58241129 40.13799668 6.82350955 -0.84571309 -5.49943884 H 43.85755565 43.74505897 40.70151841 -3.96185629 -3.47169886 -1.45348186 O 42.72898195 39.67594676 42.96986073 -10.53596095 -3.11883726 6.30071608 O 43.41817395 40.71981633 44.14710722 -0.52983788 -0.75096891 -0.91931327 V 39.49651659 42.62074408 42.57537427 -4.51649957 1.39843990 -2.75506188 H 41.72900952 43.71293318 43.90705914 -0.01276736 -0.00371449 -0.00967500