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=-36.54215458816455 stress="0.00021286075953115706 7.789755445475804e-05 8.967419287829872e-05 7.789755445475804e-05 0.00022112020122879456 0.00010522073961374133 8.967419287829872e-05 0.00010522073961374133 0.00018759165866719194" free_energy=-36.54215458816455 pbc="F F F" F 35.46611708 34.97285402 34.80235997 0.61912868 1.33414887 1.58333162 C 36.08989087 36.62570996 36.55085121 1.72990729 -4.65457267 0.65596152 C 37.76455408 37.66428625 35.14065393 1.51512674 1.67489170 3.26123969 F 38.78555097 38.70032517 36.73994080 -1.97055083 0.03871733 -4.73793630 C 37.10904528 34.95368829 37.11391817 -2.87083372 4.51997414 -1.66796070 H 38.33711523 36.81247631 39.10896965 -0.27744054 0.28520907 0.16709209 H 34.98440772 37.83686059 37.66085912 4.55256495 0.63226392 3.79457126 C 35.99491476 38.30127415 38.97816728 1.27421355 -2.97175336 -1.47239955 F 39.96296333 34.79695203 35.28447280 2.59973279 1.82358670 1.79184777 C 41.26126411 35.79358202 36.20825747 -1.17461458 5.01599956 0.90730390 C 42.31726569 37.44816782 35.49384792 -1.30899698 -3.67113759 2.38006585 C 44.15931129 38.47663850 36.63416047 -2.75553636 2.54209546 1.83925337 F 42.99985301 35.74336767 37.01777967 -2.88430876 0.74986674 -2.06087797 H 43.71952929 35.96270272 38.92915795 0.09422189 0.03400296 0.24283244 F 40.20188125 37.11490256 37.27941470 4.04949917 -4.75799375 -2.64340334 F 41.67164532 38.94949557 39.29606125 2.23927818 -3.52710848 2.75200528 F 35.45847834 40.04382362 35.34340739 4.75028346 5.26500247 4.31017224 F 36.34074058 41.04912244 36.16461776 -5.83582181 -4.81498934 -4.30770341 H 37.59741348 42.37708585 35.33097000 1.29867712 1.90047149 0.79997587 H 38.38905729 43.58156353 36.01110187 -1.15615470 -1.68563307 -0.97269469 H 37.15736209 40.49338490 37.60294310 4.63574367 1.51838914 4.87058598 C 38.37352894 40.97979074 38.76127656 -5.15452523 0.91329392 -1.03633237 C 34.88980598 42.36596032 37.72034448 1.91784483 2.06090986 0.85405296 F 35.92159956 44.21746451 38.72792599 -1.38384190 -2.48274336 -1.38020880 C 39.88387657 39.85987820 34.99283623 1.43580634 1.43539440 3.52058723 H 40.99750830 40.98462275 36.01079084 -2.26282383 -2.36927339 -2.07655890 C 43.08808291 41.78450634 35.03104251 0.04219255 0.13303640 0.13603477 F 43.46200622 43.76712641 37.05049160 0.05648111 -0.11149594 -0.26201446 F 42.95299139 39.95319906 37.74993492 1.56379770 -3.72844516 -4.05749833 F 44.20553632 41.27822785 38.70052587 1.24126002 1.65904870 1.32294727 H 40.06233434 42.96159598 37.49646882 -0.01505267 -0.07477784 0.03819162 H 41.64630835 44.19108443 38.25478986 -0.05025005 0.05141389 0.13299222 F 35.39367331 34.57814188 39.56762850 0.37203133 0.51058954 0.40319769 C 36.75334670 36.36331873 41.04430736 -0.14206813 -0.00445423 -0.84176812 H 37.26407044 37.93327458 39.81005421 -4.92874000 0.49430297 -3.12890318 F 38.74745308 38.95262384 41.03109011 4.51690494 1.83294244 -1.72619516 C 37.15589419 34.54751171 42.77359896 2.08733901 1.85648033 1.47817257 C 38.61272077 35.84045486 43.80796407 -2.08884371 -1.86004284 -1.46547304 H 35.32738830 36.92499289 42.77773920 0.93183982 1.34662525 0.41972459 C 36.43098286 38.52617700 43.22505834 2.03574604 2.78434022 -1.69307467 C 40.91853684 34.71989688 39.81625661 -0.01945745 0.00880479 -0.03365414 H 41.52776696 36.67945701 41.18854580 -0.72440142 -0.41734246 0.60179359 F 42.56836085 37.88833463 40.38583829 -1.97278674 2.56883701 -3.19564642 H 43.72839645 38.94846458 41.35861118 0.38366805 0.30486390 0.22871981 C 42.17676694 34.56547199 42.77000933 1.35885968 0.89426813 0.44000434 F 44.22929349 35.90247883 43.40309462 -1.37429426 -0.86891395 -0.44917431 H 40.27208742 36.82478169 42.36117486 0.29065170 -0.05584546 -0.33796400 F 41.48028917 38.27267860 43.94838162 0.02187312 0.03697382 0.02311124 H 35.17295954 40.10403514 40.39941441 -0.03956761 -0.05093446 -0.05407267 H 36.29189517 41.52887128 41.39656735 -0.72034782 0.20292781 0.57080306 F 37.86844300 42.38545704 40.36944596 1.18007047 -4.25116877 -3.23557112 H 37.96352669 43.88820215 40.55997633 0.12377022 1.66851507 0.23783891 H 37.27956852 39.68041876 42.85719125 -3.08400709 -4.17011507 1.32546727 H 38.57600247 40.97492547 43.55106414 0.14547623 0.13660120 0.00456187 H 35.02095888 42.11260167 42.34839255 0.41063522 -0.40776103 -0.62319752 F 35.91432577 43.28820319 43.75099946 0.15148185 0.15438669 0.19759984 F 40.26313910 39.57192848 40.42018938 -2.18028642 3.54343471 6.09162625 F 41.04447634 40.78102291 41.32512574 -3.37306472 -4.36762879 -3.47723141 C 42.66541081 42.91619835 40.34750356 5.70068601 4.37063315 4.07935042 C 43.63522179 43.73093745 41.08040757 -5.59223238 -4.70670534 -4.24693006 H 42.97679815 40.42817158 42.69345175 2.56204485 4.05768535 4.14318946 C 43.68992190 41.54872358 43.83455322 -2.52765730 -4.02736274 -4.07612022 C 39.52786158 42.67664524 42.57501427 -0.12050381 -0.42128411 -0.42328929 C 41.62519103 43.92235192 43.72244023 0.10017224 0.09855408 0.07764826