108 Lattice="22.893065874801557 0.0 0.0 0.0 22.893065874801557 0.0 0.0 0.0 22.893065874801557" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.48006889107303 stress="-7.263948804948336e-05 6.040573955327968e-06 1.6086544099106968e-05 6.040573955327968e-06 -6.952327575967244e-05 -1.2420581472550109e-05 1.6086544099106968e-05 -1.2420581472550109e-05 -6.527586169901554e-05" free_energy=-46.48006889107303 pbc="F F F" K 0.06512085 0.03506308 0.06263791 -0.03536591 -0.03979388 -0.03413906 K 3.74151494 3.81622081 0.05733344 0.07805284 0.06062068 -0.07411384 K 3.82092906 0.04754128 3.87772214 0.06643206 -0.07647582 0.05832071 K 0.07198913 3.77010488 3.83497871 -0.08061769 0.07137706 0.06800386 K 7.62346840 0.05989125 0.06632853 -0.00175323 -0.04356939 -0.04954662 K 11.45965727 3.77520621 0.03510568 -0.03073834 0.07894089 -0.05761387 K 11.37186057 0.07294197 3.81829255 0.00966015 -0.05794638 0.07542421 K 7.58489634 3.78090511 3.85930790 0.02119683 0.10699242 0.06627293 K 15.19421896 0.05847549 0.06021260 -0.02477114 -0.04999395 -0.04405130 K 19.12859154 3.83932090 0.01052176 0.03956620 0.02885723 -0.04816912 K 19.09717359 0.02373721 3.82363611 0.03316507 -0.04602518 0.03998727 K 15.20383000 3.88260667 3.87363573 -0.04838181 0.04326509 0.07205704 K 0.04845961 7.65072890 0.05533771 -0.05150007 -0.00080158 -0.04929222 K 3.75002320 11.46507088 0.04259568 0.07761555 -0.01143495 -0.05494562 K 3.74873249 7.61222279 3.85962952 0.10514011 0.01946965 0.07809694 K 0.01770673 11.39192158 3.78155656 -0.06066561 0.00807911 0.06990311 K 7.57643542 7.66893075 0.05706487 0.02117312 0.00371535 -0.02349911 K 11.47965178 11.44664411 0.01518492 -0.02728797 -0.01994553 -0.02372901 K 11.52025444 7.57268396 3.80431877 -0.05291956 0.03799085 0.08254487 K 7.57190001 11.44320655 3.87877912 0.04255175 -0.02243124 0.07845275 K 15.25265412 7.56012914 0.04625572 -0.05522060 0.02194779 -0.06042349 K 19.06329177 11.41842613 0.05900757 0.03712859 -0.00255400 -0.04753906 K 19.13169287 7.58690530 3.76702573 0.04323911 0.02271763 0.09214750 K 15.32054578 11.41692317 3.81529648 -0.08893330 -0.02543549 0.08945703 K 0.00367524 15.26317426 0.03748690 -0.05520852 -0.04259273 -0.04825314 K 3.78493562 19.01264654 0.05773598 0.04588068 0.05712356 -0.05024366 K 3.85502063 15.23132575 3.84760651 0.06438007 -0.07128501 0.06524554 K 0.02614370 19.00294460 3.86973589 -0.05831766 0.05475869 0.03539574 K 7.59302372 15.28278538 0.06715870 0.02051716 -0.06903830 -0.04626304 K 11.42901679 19.04208366 0.06749212 -0.01556453 0.05139027 -0.05167143 K 11.52045581 15.30770803 3.75464161 -0.04518234 -0.11116544 0.11055288 K 7.62542930 19.15241543 3.88686315 0.01521827 0.04827614 0.04556279 K 15.20825812 15.26571667 0.06585018 -0.03010019 -0.05273445 -0.07820166 K 19.05597127 19.14447671 0.03005217 0.02037822 0.02155934 -0.02443263 K 19.03381100 15.28844844 3.79905820 0.07190779 -0.05465752 0.05365413 K 15.21259739 19.10472947 3.82648428 -0.03539116 0.07183465 0.05089378 K 0.07116231 0.05194666 7.62908624 -0.04375902 -0.04604319 0.01194264 K 3.87869685 3.87534567 7.68525254 0.07514398 0.06444683 0.01468047 K 3.78099799 0.00769377 11.50013241 0.07620329 -0.04638086 -0.02563247 K 0.06743118 3.82157822 11.38234463 -0.06016401 0.06941090 -0.00442745 K 7.71169955 0.06839740 7.67070776 -0.00332276 -0.03767978 0.02891202 K 11.43738546 3.86457148 7.64423281 -0.02088432 0.07357778 0.01945454 K 11.49864403 0.05921800 11.49569747 -0.03052936 -0.04411357 -0.01596517 K 7.65978193 3.87066111 11.51480488 0.01366742 0.06953857 -0.02648213 K 15.22987669 0.01603173 7.74216072 -0.06027425 -0.05310070 -0.02023951 K 19.02637615 3.76299188 7.62222358 0.04974376 0.07923481 0.02392063 K 19.02790899 0.05950441 11.53163092 0.04816159 -0.04645714 -0.01478755 K 15.22669803 3.77139214 11.48375044 -0.06264564 0.11144471 -0.01135117 K 0.06054105 7.70453167 7.63175714 -0.03959224 -0.00396389 0.01768556 K 3.76020653 11.51697465 7.62154558 0.11673585 -0.04602846 0.02782534 K 3.85481284 7.56119894 11.49600237 0.07498041 0.04812625 -0.03290011 K 0.00075203 11.43746075 11.42149306 -0.03706397 -0.02709548 0.00326502 K 7.61746760 7.58397451 7.59679914 0.01450228 0.03612479 0.01749024 K 11.45580822 11.34519142 7.59373454 -0.02011320 0.01513037 0.01489524 K 11.44221010 7.59389366 11.40313342 -0.00498008 0.02611158 0.01002137 K 7.71299954 11.37611339 11.41224474 0.00196388 0.01447537 -0.01883152 K 15.21412909 7.59023826 7.68152251 -0.05477367 0.02779862 0.01161143 K 19.00374552 11.51026227 7.75867976 0.04766874 -0.03884209 -0.02321192 K 19.00214690 7.70587282 11.51823359 0.03895079 -0.02425639 -0.02544940 K 15.29992319 11.46333124 11.44920850 -0.13084243 -0.01968057 -0.01818864 K 0.02330077 15.24480399 7.62759451 -0.06941444 -0.05570315 0.00972468 K 3.79657911 19.02202876 7.57351538 0.05897041 0.05979292 0.03504213 K 3.73945038 15.19137893 11.36191106 0.11584401 -0.06480020 0.00978465 K 0.02051605 19.13451251 11.49901933 -0.03456211 0.03636791 -0.02186118 K 7.63940743 15.33703743 7.58652525 0.03392758 -0.11860366 0.02459232 K 11.52526875 19.04732560 7.58785039 -0.01604588 0.03783286 0.02099952 K 11.46816115 15.31170670 11.39049938 -0.02219579 -0.12451130 -0.01777331 K 7.68323228 19.00185855 11.39842245 -0.01114784 0.03914311 -0.01286453 K 15.31049099 15.21543376 7.58237591 -0.10301018 -0.07017119 0.02418447 K 19.03634917 19.09359739 7.61024262 0.03598737 0.03779865 0.01400695 K 19.03887154 15.27096795 11.46263033 0.05539209 -0.03906439 -0.01275146 K 15.24478750 19.03378250 11.49752159 -0.05510670 0.05318953 -0.02274198 K 0.02197306 0.07181689 15.26296399 -0.05750345 -0.05714198 -0.04397369 K 3.76425090 3.84313005 15.31275419 0.09480368 0.07117515 -0.07851962 K 3.80944893 0.05392014 19.11804684 0.05787306 -0.05630304 0.04686508 K 0.06165035 3.74099856 19.08609068 -0.06282899 0.05587838 0.06196110 K 7.60439117 0.07582710 15.21268734 0.01355684 -0.05415470 -0.04579655 K 11.49146883 3.75673034 15.28521754 -0.02346455 0.10976850 -0.08015148 K 11.42088110 0.03688994 19.14551788 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19.14574618 0.03447480 -0.02823064 0.03136266 K 15.27984134 19.15273393 19.14850730 -0.03449415 0.03589839 0.02857245