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=-65.07362851435548 stress="0.00027951431675801746 -1.912953705733066e-05 -4.096507225432476e-05 -1.912953705733066e-05 0.00024769026532757557 0.00010502228727808904 -4.096507225432476e-05 0.00010502228727808904 0.00023256550288025781" free_energy=-65.07362851435548 pbc="F F F" C 35.45717444 35.45847834 35.04382362 3.51563681 2.75030547 3.09290014 H 36.59340739 36.34074058 36.04912244 -3.37655204 -2.57222190 -3.30334637 H 37.40041153 37.66885282 34.85978781 0.21099048 0.05100422 0.41954837 C 38.85393958 38.70152445 36.08156353 -2.81078604 1.74496182 4.80060076 C 37.26110187 34.65736209 37.77713747 1.20070795 1.59843431 0.98611854 O 38.42410751 36.23709652 38.74701971 -0.40914172 -1.84370145 -1.31371797 O 34.95467572 37.53560768 37.31851710 -0.08693540 -0.03291157 -0.01863587 C 36.47034448 38.42159956 39.21746451 -9.13000558 7.22786710 -8.59670217 O 40.45599212 35.34500199 34.59641316 3.42623858 1.61177306 4.69906376 H 41.11394586 35.65022165 35.48500737 -3.45045011 -1.57454497 -4.65061911 C 42.12758335 37.96122139 34.85154540 1.30743171 0.54022391 1.33533754 O 43.46919508 38.63811295 36.42388105 -12.83037105 13.34619621 7.10495170 C 42.83089352 35.45299139 37.45319906 2.43897173 2.50123378 2.60932458 C 43.99993492 36.70553632 38.77822785 -5.13800573 -1.26961779 0.03144640 C 39.95052587 37.82664177 37.81684227 -0.27909416 2.95924596 -0.19526427 O 40.89064985 39.05925560 39.08441910 -8.90135631 7.79849994 4.08619919 O 34.98084544 39.94072797 34.58511154 -0.18686464 -0.29922176 -0.34939566 O 35.81762850 41.25457136 36.36331873 4.90183375 9.20242220 -1.02638500 O 36.98032269 41.98518138 35.49254333 -7.43584188 -4.45786248 5.47754884 H 38.56005421 43.76966671 36.48537509 3.68463543 -5.24350021 2.55858582 C 37.51384861 39.88005143 37.04751171 7.10604072 -0.56635452 -0.22514213 O 38.88037365 40.62731425 38.05212726 -4.33329087 -2.22090364 -2.86510705 C 35.05796407 42.41141856 37.28822037 4.62939211 -4.47288784 -3.10907328 H 36.60685567 43.15552395 38.41874929 -1.20291767 -0.58063363 -0.84787821 H 40.05993181 40.15432961 34.75425512 0.52274696 0.72454763 0.62995835 C 41.03778847 41.52776696 36.01506971 3.73732237 5.81341081 -3.28912631 O 42.07549705 42.61703154 35.39404156 -5.39780346 -5.71431888 3.23544728 H 44.14983518 43.62022690 36.19976575 0.02667572 0.01534750 0.00323744 C 42.62281741 39.67676694 37.06547199 11.58470350 -14.02574196 -8.47889689 C 43.72780533 42.00986773 38.31444999 -2.33094802 0.48530134 3.35765268 O 39.36406532 42.64314010 37.05181210 -2.50259447 4.91130002 -3.39273953 C 41.14485141 43.85493150 38.86007332 -0.01194719 0.03816362 0.03834412 C 34.79054494 34.74945943 40.02954000 -0.09155025 -0.04671270 -0.06276544 C 36.70601525 36.14609347 41.57631450 1.05737635 -6.05782887 6.88172743 O 37.16850122 37.86844300 39.88545704 8.81582887 -6.35456254 8.21014305 O 39.11944596 38.36398123 41.38820215 1.25476955 -1.94591777 1.35374316 O 37.08391092 35.18225973 42.42932084 -2.31715389 7.27427481 -5.79215176 C 38.64606583 36.33946751 43.47492547 4.92965260 0.90498746 -4.16707714 H 35.40365368 37.64393820 41.88713370 1.26732489 -1.49247827 -0.33757187 H 36.79077919 38.74365184 43.42636541 0.44521310 0.73434753 -0.55335709 H 40.00099946 35.15768672 39.57192848 -0.21691175 0.14024943 -0.11308008 H 41.60667759 35.60541587 41.36247668 0.99611514 0.27565210 2.98008375 H 42.76918746 37.33605708 40.06872816 2.91988072 -1.01682474 -2.45459857 C 44.09750356 38.63522179 41.23093745 -3.78151391 2.88746350 2.17632709 O 42.33040757 35.61629055 42.92817158 2.18857193 0.70184459 -0.29614003 C 43.94345175 35.99028460 44.04872358 -3.49160243 -0.77988290 -2.46975877 C 40.08455322 36.72663311 42.32243164 -5.88412397 0.45681558 2.80707249 O 41.11848022 38.78699978 44.02459388 -0.06508985 -0.01736566 0.17152998 H 35.25132929 40.28907047 40.35301334 1.63495028 3.31407077 2.35645573 H 35.80194002 41.40027964 41.14651967 -2.34055823 -2.66916532 -0.94657773 H 37.37780091 42.33917844 40.15931575 0.01351201 0.00049270 -0.04210009 H 39.10682336 44.19208921 40.78089236 0.00910406 0.00738879 -0.00533572 H 37.55473446 40.06044583 42.38561679 -0.41980769 -0.74073236 0.55684218 H 39.11815632 41.27685488 43.82348767 0.07796033 0.07333721 -0.03492074 H 35.14432126 42.02984485 42.52968984 0.66955266 -0.64892773 -1.41688998 C 36.31902542 43.67754446 43.92072593 0.01332250 0.00760724 0.00715612 O 40.08705275 40.10666532 39.72212712 7.73230506 -10.00138558 -6.03090027 O 41.60819831 41.53994255 41.22778638 0.48868317 0.89987706 -1.06685027 H 42.63947416 42.18311752 39.82313693 1.78282909 -0.87989925 -2.06886213 O 43.74645305 43.18577332 41.22362738 0.01767937 -0.00981133 -0.21385735 O 42.80518031 39.76595869 42.09438637 4.49486753 -2.56544823 -1.24608117 C 43.78750032 41.03241620 43.69189993 -0.68771234 -0.79667527 -1.04678535 H 40.02846814 42.82431698 42.94915244 4.69978703 2.19147113 3.74515265 O 41.13873312 43.38845354 43.84975532 -4.69168342 -2.29207767 -3.68480775