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=-45.83523814148316 stress="0.00033406381788000987 5.851676788543064e-05 7.960028590999317e-05 5.851676788543064e-05 0.00029080731464048085 -5.789920200788721e-05 7.960028590999317e-05 -5.789920200788721e-05 0.00033894117732413773" free_energy=-45.83523814148316 pbc="F F F" H 34.99161430 35.48322183 34.70268383 0.00114965 0.00222958 0.00104382 H 35.57459589 36.31005923 37.13152637 -0.34345612 2.51529675 2.64963840 H 37.06240375 36.65623998 35.28314943 0.00748990 -0.00293291 0.00500975 C 38.89050205 38.41940571 36.24705666 14.18129433 -0.09683062 -4.64328540 H 37.86520777 34.89689661 37.63419470 0.00567132 0.00397649 0.00188819 C 38.31551783 37.02307116 38.57239963 -0.12430879 -0.06990710 0.14649854 H 35.48694233 36.96161148 37.81949435 0.32868636 -2.50808730 -2.65339614 H 36.42438142 37.90424416 39.09557085 0.00817545 0.00127177 -0.00394649 H 40.81925706 35.15997944 35.16521841 1.81959958 2.34614819 2.26424899 H 41.57181618 36.12182190 36.09508615 -1.32994254 -2.61799144 -1.95968736 H 42.61457661 37.25009873 35.06773381 0.00005062 0.00707947 0.00285940 C 43.90940182 39.10078406 36.49238917 -20.97000098 3.35669865 4.46799431 C 42.93373855 35.38160981 36.91131827 -0.50391982 0.28553541 -0.29054618 C 43.58641909 36.41748071 39.41072560 -0.00425026 0.00475551 -0.00603444 H 39.80517807 37.61806500 37.08062665 -7.59161257 6.76557618 -7.10653467 H 41.19665298 38.73913803 39.00170013 -0.00053882 0.00076440 0.00218074 C 35.19755912 39.27393572 34.70084227 0.00486899 -0.00233116 0.00001596 H 35.87809763 41.35561163 35.81801554 0.00224234 -0.00184057 0.00364065 C 36.87418116 42.70406123 34.76104733 0.01111424 -0.00203353 -0.00232562 H 38.12830642 43.08607768 36.63223917 2.30410056 0.52054791 0.75496468 C 37.36911921 40.45543301 38.08161268 -0.00322589 0.00124926 -0.01402069 H 39.50376347 40.97933061 38.16347629 -0.00794460 0.00448221 0.01457020 C 34.73287224 41.70942053 37.33087666 -0.00206875 0.00052265 0.02043096 H 35.96925540 43.71824617 38.29328163 -0.00150204 -0.00310451 0.00449030 C 39.71785108 39.27456716 34.75110941 -6.46931149 -6.62536645 11.61973830 C 41.67749086 41.29544742 35.77719125 4.65404726 6.81823012 -7.52307244 H 42.27006853 42.16375227 34.82024044 -4.66169006 -6.83005703 7.52760801 H 43.72494554 43.70814612 36.32481331 0.00222515 0.00590797 0.00048489 C 42.12341372 39.38696641 36.87257032 20.98100015 -3.35043636 -4.45240209 H 43.48384018 42.11253082 38.74004159 -0.00024428 -0.01120081 0.00297864 C 39.75328687 43.45350539 37.16935261 -2.29829394 -0.52954939 -0.75406493 H 41.29737128 43.82818159 38.87114541 -0.00761684 0.00345190 -0.00513069 H 34.69596283 34.73427717 40.15074948 0.00315391 -0.00158785 -0.00617592 H 35.62453749 35.85685879 41.59924833 -1.62547139 9.60088156 3.89157063 C 37.77299690 38.16644617 40.28003988 2.94067818 1.80872342 2.00303136 H 38.73624025 38.75854621 40.93771276 -3.03928505 -1.90703641 -1.96732652 C 37.77898005 34.62715892 42.89478270 4.24229025 7.81891910 3.39579169 C 38.54031447 36.03972573 43.50377459 -2.94046890 -7.17475218 -4.41884393 C 35.40856163 37.14220725 42.12284145 1.59945745 -9.56414656 -3.90694973 C 35.42722367 39.05906250 43.90270864 0.00562329 -0.00265192 -0.00258105 C 40.01745485 34.92613853 40.34099007 -0.00786325 0.00973478 -0.02262902 C 41.82447499 35.79556655 40.89160428 4.05713016 -5.78586071 8.78298109 H 42.62828663 38.04763404 40.35580562 3.13503267 1.15939925 2.67506117 C 43.88660080 38.51184842 41.42787441 -3.14281821 -1.15023769 -2.67677585 H 42.33859636 35.06507203 42.00117672 -4.06097320 5.79047585 -8.77515653 H 43.22212441 36.06524293 43.95354320 -0.00273591 0.00388317 -0.00272611 H 39.80833476 36.69762810 42.47326961 -1.26343035 -0.65757046 1.03852227 C 40.60364312 38.64244468 43.39028634 0.00903201 -0.02256347 0.00327337 C 35.11062019 40.84260158 39.97261993 1.08010603 1.25867726 4.23160174 C 35.86434150 41.47436012 41.22610494 2.09279094 0.09668115 -7.71492541 C 37.17526597 42.12583195 40.37481214 -3.17274018 -1.37080351 3.46555083 H 37.92554150 43.84077596 41.15781813 0.00954366 0.00361345 -0.01053058 H 37.39118862 40.44764124 42.12751420 -0.00151632 -0.00468877 0.00369304 H 38.68537482 41.17738379 43.94646258 0.33150607 0.27352910 -0.20264823 C 35.18649434 42.99968432 42.72474773 13.96361317 5.61186826 11.16873272 C 36.50449630 43.52914365 43.77764052 -13.96875308 -5.60822810 -11.15785682 C 40.16155856 40.44920416 40.36170762 3.44944335 2.28886978 1.37470614 C 41.71832332 41.46596568 41.02248913 6.86801767 -9.96666505 3.11597441 H 42.11288736 42.35610097 39.82157351 -3.10627174 -6.96824042 9.42002514 H 44.04402107 43.57623790 41.38606541 0.00635597 0.00398218 0.00416572 C 42.33122323 40.19586713 42.22812745 -2.17255378 17.52020454 -8.09392880 C 43.51345783 40.85937870 43.63303760 -4.95272796 -2.78202274 -5.88353006 C 39.93984177 42.21832219 43.20831836 3.51051510 10.19766473 4.97173439 H 40.42624862 43.54476171 43.81329210 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