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=-65.58333189888337 stress="0.0002794921638961971 -1.973362101819399e-05 -4.133238856098974e-05 -1.973362101819399e-05 0.0002469221180975482 0.00010587142559821218 -4.133238856098974e-05 0.00010587142559821218 0.00023240645466046013" free_energy=-65.58333189888337 pbc="F F F" C 35.45717444 35.45847834 35.04382362 3.52136548 2.73213010 3.09171457 H 36.59340739 36.34074058 36.04912244 -3.40790064 -2.56283566 -3.27352744 H 37.40041153 37.66885282 34.85978781 0.20806503 0.07004721 0.41409257 C 38.85393958 38.70152445 36.08156353 -2.80859073 1.73578971 4.80289597 C 37.26110187 34.65736209 37.77713747 1.18517053 1.57734403 0.97955514 O 38.42410751 36.23709652 38.74701971 -0.38083185 -1.84730363 -1.29406925 O 34.95467572 37.53560768 37.31851710 -0.08224619 -0.03271391 -0.04049658 C 36.47034448 38.42159956 39.21746451 -9.21217577 7.28199621 -8.70395185 O 40.45599212 35.34500199 34.59641316 3.51037947 1.65957947 4.84209814 H 41.11394586 35.65022165 35.48500737 -3.53059635 -1.62025309 -4.79795953 C 42.12758335 37.96122139 34.85154540 1.28943158 0.53724673 1.33265610 O 43.46919508 38.63811295 36.42388105 -12.78234721 13.32580937 7.08929521 C 42.83089352 35.45299139 37.45319906 2.43127127 2.50092357 2.61275235 C 43.99993492 36.70553632 38.77822785 -5.13906452 -1.27765963 0.03925829 C 39.95052587 37.82664177 37.81684227 -0.27892482 2.96373487 -0.23964201 O 40.89064985 39.05925560 39.08441910 -8.90006742 7.80265388 4.12107615 O 34.98084544 39.94072797 34.58511154 -0.18032711 -0.30211203 -0.35228736 O 35.81762850 41.25457136 36.36331873 4.92176331 9.18731100 -1.06054670 O 36.98032269 41.98518138 35.49254333 -7.42731819 -4.45050208 5.47701706 H 38.56005421 43.76966671 36.48537509 3.71714201 -5.29605384 2.56056230 C 37.51384861 39.88005143 37.04751171 7.11751313 -0.61141698 -0.22661648 O 38.88037365 40.62731425 38.05212726 -4.32869552 -2.18971368 -2.83460970 C 35.05796407 42.41141856 37.28822037 4.58828973 -4.43589350 -3.07420999 H 36.60685567 43.15552395 38.41874929 -1.19273685 -0.59244255 -0.86204075 H 40.05993181 40.15432961 34.75425512 0.50646913 0.73610861 0.62653640 C 41.03778847 41.52776696 36.01506971 3.75150909 5.77155112 -3.25072811 O 42.07549705 42.61703154 35.39404156 -5.36347878 -5.66698804 3.19932451 H 44.14983518 43.62022690 36.19976575 0.00785414 0.00182318 -0.00174141 C 42.62281741 39.67676694 37.06547199 11.55716632 -13.98899484 -8.46734709 C 43.72780533 42.00986773 38.31444999 -2.34013497 0.48586817 3.35972423 O 39.36406532 42.64314010 37.05181210 -2.56040643 4.96053308 -3.40419972 C 41.14485141 43.85493150 38.86007332 0.00108492 0.05084363 0.03451187 C 34.79054494 34.74945943 40.02954000 -0.08872783 -0.04795910 -0.06527274 C 36.70601525 36.14609347 41.57631450 1.02974151 -6.03757073 6.82422979 O 37.16850122 37.86844300 39.88545704 8.91488350 -6.38681735 8.30744711 O 39.11944596 38.36398123 41.38820215 1.24373346 -1.92472584 1.35075207 O 37.08391092 35.18225973 42.42932084 -2.30549870 7.20333625 -5.73060029 C 38.64606583 36.33946751 43.47492547 4.95236651 0.91007978 -4.17080173 H 35.40365368 37.64393820 41.88713370 1.26836284 -1.49192004 -0.34295241 H 36.79077919 38.74365184 43.42636541 0.45214442 0.72684526 -0.55170765 H 40.00099946 35.15768672 39.57192848 -0.25232371 0.15649573 -0.12193517 H 41.60667759 35.60541587 41.36247668 1.00637589 0.27940661 3.03554735 H 42.76918746 37.33605708 40.06872816 2.90401886 -0.98010068 -2.45523995 C 44.09750356 38.63522179 41.23093745 -3.73752956 2.87412337 2.16955392 O 42.33040757 35.61629055 42.92817158 2.16615455 0.68946541 -0.35679387 C 43.94345175 35.99028460 44.04872358 -3.46956545 -0.77353637 -2.45801355 C 40.08455322 36.72663311 42.32243164 -5.91366113 0.43079496 2.83568790 O 41.11848022 38.78699978 44.02459388 -0.07296596 -0.00302210 0.16510797 H 35.25132929 40.28907047 40.35301334 1.63450772 3.31334388 2.35122923 H 35.80194002 41.40027964 41.14651967 -2.34122174 -2.66990954 -0.94560940 H 37.37780091 42.33917844 40.15931575 0.01818767 -0.00510560 -0.04475958 H 39.10682336 44.19208921 40.78089236 0.01948675 0.00726982 -0.00775789 H 37.55473446 40.06044583 42.38561679 -0.41105597 -0.74451350 0.55207155 H 39.11815632 41.27685488 43.82348767 0.09113356 0.06294525 -0.02521029 H 35.14432126 42.02984485 42.52968984 0.66561431 -0.65016454 -1.41772332 C 36.31902542 43.67754446 43.92072593 0.01653168 0.00133911 -0.00062615 O 40.08705275 40.10666532 39.72212712 7.72976538 -9.99759969 -6.02573081 O 41.60819831 41.53994255 41.22778638 0.49025251 0.92247035 -1.08802713 H 42.63947416 42.18311752 39.82313693 1.78107890 -0.89723382 -2.02337781 O 43.74645305 43.18577332 41.22362738 -0.00367856 -0.01764050 -0.23075431 O 42.80518031 39.76595869 42.09438637 4.45410532 -2.55733789 -1.25117350 C 43.78750032 41.03241620 43.69189993 -0.66148620 -0.80187941 -1.03282218 H 40.02846814 42.82431698 42.94915244 4.75190673 2.21027424 3.76666555 O 41.13873312 43.38845354 43.84975532 -4.73126904 -2.30756381 -3.71049962