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=-37.71883749761673 stress="6.909780647432755e-05 8.537602637058016e-05 0.0001814360081344991 8.537602637058016e-05 9.649558918661167e-05 5.142794441089117e-06 0.0001814360081344991 5.142794441089117e-06 0.0001350322291234787" free_energy=-37.71883749761673 pbc="F F F" C 35.07742389 34.80766102 35.20177176 -0.10447487 -0.13269582 -0.06141650 H 36.58784691 36.71497245 36.12464005 4.31508819 5.61975656 -5.95543898 H 37.28730258 37.33715790 35.36372212 -4.54817262 -4.03534907 4.95193756 H 38.70283765 38.60550100 36.42464819 0.00668816 0.01175441 0.00100951 C 36.99867609 34.97811938 37.42226828 0.29160208 -1.47680096 1.06690919 H 38.90131030 36.67903887 38.50881642 4.29637232 4.58034546 -5.54636442 H 34.81703579 37.86600170 37.44228285 0.00577953 -0.00456496 -0.00870576 C 35.83905584 38.82359302 38.71471096 -6.55825498 4.60847583 8.53224850 C 39.39723658 34.88293142 34.73395356 0.00731994 0.00510952 -0.00178460 H 40.75157744 35.87002304 36.15225920 -0.00581038 -0.00137039 0.00894123 H 41.86395453 37.98524215 34.65497079 -0.00057317 0.00734702 0.00169483 C 43.67557490 38.58678463 36.11721415 -0.00780855 0.01084430 0.00439740 C 42.75952489 35.46111631 37.96543266 5.17425323 5.22520893 4.50977941 H 43.58112972 36.29163954 38.68171700 -5.16741633 -5.23649570 -4.51364694 H 39.58004603 37.42291825 37.61138709 -4.15909302 -4.56581984 5.46562784 H 41.29648888 39.03489687 38.69629530 13.06707858 -23.58992536 -5.47838651 H 35.18092576 40.67062048 35.22148239 4.27348716 5.05462294 5.18722078 C 36.00522559 41.65429937 36.22975650 -10.65202786 -1.79184153 -0.25407578 C 37.60299683 42.72143289 35.17330505 2.63659668 2.51744997 2.27026375 H 38.65837284 43.72466670 36.08285292 -2.63659618 -2.51412525 -2.27215926 C 37.77221949 40.33737120 37.60231780 4.84064036 3.35820305 3.80698321 C 39.12283489 41.27776773 38.66501309 8.49209783 -6.89561296 -1.37566548 H 34.81677778 42.26917747 37.15309958 6.37776175 -3.28504460 -4.92598150 C 36.82185782 44.17578183 38.22581706 0.00739848 0.00834505 0.01011174 H 39.58239628 40.12887542 35.68890968 0.00719591 -0.01143862 -0.00215331 H 41.67218051 41.60356580 36.43447745 23.10527331 -15.40265474 -19.09493297 C 42.84755873 42.49233193 35.36150046 9.81014305 8.84750215 1.03232110 H 43.49454856 43.35185894 36.22981315 -2.40015244 -3.92537173 -6.09817238 H 42.98537385 40.14300938 37.50496715 0.01303520 -0.00827485 -0.00181992 C 44.00238673 41.08193849 39.12229896 -3.46569074 4.33750879 1.63718979 C 40.41557061 42.07623522 37.42472124 -34.78910824 7.83368219 28.26935028 H 41.75991218 43.51195214 38.44898124 -0.00979618 0.00083211 0.01316245 C 35.21169306 34.76591492 39.76956598 0.00340660 0.00455721 -0.00628974 H 35.76938199 36.70745949 42.19775726 -2.50275191 2.66712060 2.52161146 C 36.81203946 36.94199977 40.02277068 0.11018140 0.06628468 -0.37540780 H 39.27185749 38.43523570 40.67134359 -0.00870072 0.01038031 0.00227834 C 37.71330007 35.29226657 42.97016934 1.34374273 1.16529625 0.81821785 H 38.41120297 36.11780449 43.42705874 -1.45964203 -1.42462765 -0.68971419 C 35.08056772 37.55659633 42.91433297 2.06467063 -2.55344766 -2.15215548 H 36.29771286 39.03176724 43.94880198 0.00202762 0.00181923 -0.00422971 H 39.96824644 34.97653694 39.35365707 -0.01053890 0.00451350 -0.00010636 H 41.59568165 35.70634368 41.66036870 3.53341784 -3.80754176 -4.40008422 C 41.57070285 38.25315198 39.80925964 -1.91574663 5.44468149 -7.70818269 C 43.88423686 38.87245546 41.10593507 -5.05880878 6.14170816 6.78479169 H 42.61714694 35.45178513 41.83902551 -0.70531073 0.48159945 0.94871783 H 42.87758034 35.67525230 42.83325125 0.27490908 -0.50835990 -1.11835803 C 40.76307646 36.84675786 43.09554755 -2.76547323 3.94741022 4.52875714 H 41.81415201 39.40868526 43.86769077 -0.00338421 0.00185916 -0.00690002 C 34.75512234 39.58435622 40.12133246 6.57137593 -4.60485452 -8.52901057 H 36.44518869 41.31785968 41.65985097 1.33327342 -1.56647108 0.83343796 C 37.09845996 42.64534720 40.20357008 -0.00413136 -0.00395556 -0.01407194 C 39.19138345 43.50058087 41.68113249 2.86561634 -3.92000014 2.00592236 C 37.49911530 40.08901493 42.32807814 10.62659270 12.34009004 13.94011005 C 38.48557953 40.97845919 43.54949636 -11.93185862 -10.78015799 -14.79334250 H 34.89395908 42.26141397 42.86553401 0.00421853 -0.00353204 -0.00238146 C 36.45949171 43.61738001 43.71461154 0.00109545 0.00067390 0.00796921 C 40.49135582 40.34836566 39.64981165 -20.23518379 24.32907979 6.67778550 H 41.83499978 41.34376090 41.07540270 -0.01499636 0.00152993 -0.00051287 C 42.99568208 42.33895030 39.60241932 3.46856975 -4.33981589 -1.66868437 C 43.35995787 44.22214642 40.86891977 -0.00499864 0.01000560 0.00559354 C 42.94742692 40.01270000 42.36415287 5.05338322 -6.16512592 -6.76580114 H 43.05179828 41.08433588 43.86496469 -0.00380564 0.00096984 -0.00600624 C 40.00343158 42.39062452 42.25124925 -2.85793284 3.91222905 -2.01235224 H 41.57949309 43.89098971 43.98179788 0.00394694 -0.00352021 -0.00004563