108 Lattice="20.440850050841416 0.0 0.0 0.0 20.440850050841416 0.0 0.0 0.0 20.440850050841416" Properties=species:S:1:pos:R:3:forces:R:3 energy=-99.63099175298686 stress="-0.0003041393524116212 -7.820880614277145e-05 -4.0333237838823665e-06 -7.820880614277145e-05 -0.00032150801092863693 -8.352221751587879e-06 -4.0333237838823665e-06 -8.352221751587879e-06 -0.0002911349029345906" free_energy=-99.63099175298686 pbc="F F F" Ba 0.00941837 0.06625378 0.00288984 -0.05754098 -0.05929824 -0.05041580 Ba 3.36682554 3.46068495 0.00279885 0.16923786 0.05899029 -0.14110642 Ba 3.35707001 0.05557159 3.46906117 0.16865938 -0.15946381 0.03585336 Ba 0.00623424 3.45736566 3.43089803 -0.15729073 0.13700533 0.14336671 Ba 6.86655019 0.06533002 0.00404909 -0.05559791 -0.09525073 -0.06960469 Ba 10.21470109 3.38045927 0.03222512 -0.04815444 0.19995680 -0.12416350 Ba 10.25087111 0.03546773 3.38558962 -0.04604906 -0.11032828 0.21466039 Ba 6.79072752 3.41404666 3.42467998 0.07796776 0.15904750 0.15887577 Ba 13.56915958 0.04458861 0.05923789 -0.05458827 -0.14618037 -0.13903482 Ba 16.98742194 3.38667416 0.03285372 0.14755019 0.11345585 -0.14640630 Ba 17.08111839 0.01531438 3.37438721 0.07891604 -0.12756152 0.10831231 Ba 13.68189292 3.45087632 3.34662520 -0.21538303 0.09303289 0.27579035 Ba 0.05885521 6.82002444 0.01955861 -0.13037707 0.04273507 -0.08614088 Ba 3.38163977 10.22118010 0.06208462 0.14404494 -0.02668548 -0.13649152 Ba 3.44090713 6.81112082 3.36436546 0.12356112 0.05658708 0.27207147 Ba 0.05638273 10.26863683 3.46910229 -0.15099523 -0.06938486 0.10631264 Ba 6.76525539 6.85712423 0.06665980 0.09091301 0.00365551 -0.10309244 Ba 10.21575776 10.27582816 0.01418731 -0.04619719 -0.07900045 -0.05964974 Ba 10.24469734 6.80964214 3.40344401 -0.07608766 0.02669461 0.21123674 Ba 6.81367183 10.23740123 3.45026736 0.03881902 -0.04705862 0.17780803 Ba 13.58953981 6.76172906 0.05260910 -0.12782537 0.07244912 -0.17286197 Ba 16.97179681 10.24384778 0.04109714 0.11800430 -0.02808985 -0.12507194 Ba 16.97286730 6.83429662 3.42046283 0.17258884 -0.00437875 0.12476793 Ba 13.68621973 10.20117313 3.36196226 -0.29296624 0.01062617 0.25478061 Ba 0.06024954 13.59780958 0.03798728 -0.12347871 -0.05312067 -0.10541166 Ba 3.43522797 17.03998092 0.04541760 0.06470378 0.10716966 -0.10846405 Ba 3.41111120 13.59469906 3.42670947 0.16021881 -0.10905785 0.17387564 Ba 0.02427247 17.07177477 3.46390523 -0.11399850 0.07490456 0.05788402 Ba 6.73065346 13.57796451 0.02978043 0.06483770 -0.10420842 -0.11900105 Ba 10.25834965 16.97125065 0.05634709 -0.04404540 0.11438326 -0.11287662 Ba 10.23291788 13.68148379 3.37807455 -0.01540005 -0.26711653 0.20388739 Ba 6.79434045 17.00295659 3.39098784 0.01235526 0.13033940 0.11638978 Ba 13.56016228 13.57441460 0.00221587 -0.03748067 -0.05996060 -0.13742929 Ba 17.06217873 16.99951093 0.06790870 0.03575578 0.03034685 -0.05048208 Ba 17.00402128 13.59063167 3.47319959 0.13694014 -0.09122404 0.08302149 Ba 13.65689997 17.00077084 3.45939562 -0.12149556 0.14206267 0.09003888 Ba 0.02784706 0.01115567 6.80680901 -0.10212457 -0.07525048 0.03791410 Ba 3.44786440 3.42637564 6.75340929 0.10389790 0.20848090 0.12567594 Ba 3.43049182 0.02015121 10.20447003 0.11872595 -0.11036369 -0.01918685 Ba 0.00363415 3.41361541 10.22571693 -0.09248974 0.12109325 -0.06111132 Ba 6.77022022 0.01942538 6.86268853 0.07161746 -0.09217607 -0.03793778 Ba 10.26062294 3.36856570 6.83627992 -0.05773181 0.25418978 -0.03286483 Ba 10.29995557 0.00862905 10.13791039 -0.05523066 -0.12628844 0.05868663 Ba 6.87997517 3.34521566 10.23121458 -0.02400111 0.25928466 -0.06088183 Ba 13.64239205 0.03027312 6.86926838 -0.08160264 -0.10903156 -0.06492380 Ba 17.05723937 3.34567239 6.78435812 0.08921676 0.17314082 0.05573449 Ba 17.03440455 0.02224305 10.28327155 0.07580182 -0.09165431 -0.03523292 Ba 13.58835026 3.43810762 10.24459870 -0.12410413 0.20116926 -0.03290002 Ba 0.01497087 6.90174114 6.90087527 -0.05122675 -0.04514447 -0.04305990 Ba 3.38439499 10.27014820 6.80027180 0.29531726 -0.08280358 0.06617685 Ba 3.38252978 6.81321277 10.27847394 0.24999054 0.01432812 -0.08997825 Ba 0.06116247 10.26772350 10.19635406 -0.10607474 -0.03884461 0.07171629 Ba 6.77110193 6.76305517 6.84460974 0.04812483 0.07911040 0.02745926 Ba 10.16548506 10.21810494 6.76603371 0.04767278 -0.01927864 0.03306881 Ba 10.13545280 6.89261636 10.22984827 0.03134749 -0.04373700 -0.05548188 Ba 6.86969826 10.27336008 10.23538215 -0.06177530 -0.02063806 -0.08169283 Ba 13.63082913 6.77940216 6.79389685 -0.20278126 0.04078175 0.07271774 Ba 17.00443636 10.22243287 6.78621026 0.06216602 -0.03272411 0.06931462 Ba 17.08732091 6.83663114 10.22840660 0.06146208 -0.01586700 -0.04969444 Ba 13.57825849 10.13066397 10.23573139 -0.15595554 0.05871072 -0.08214801 Ba 0.03438214 13.63450594 6.86731069 -0.16287213 -0.12473260 -0.05189140 Ba 3.38225968 17.00374901 6.76997623 0.19942631 0.12361563 0.03737170 Ba 3.35186842 13.64612983 10.19012227 0.29414469 -0.18271951 0.03398980 Ba 0.06502672 16.99872713 10.16009377 -0.11196206 0.12589553 0.04391727 Ba 6.87237046 13.67381216 6.76856616 -0.05038680 -0.25066028 0.06786598 Ba 10.16567735 16.98435368 6.74893877 0.03635607 0.11993999 0.05767780 Ba 10.18664411 13.63172217 10.26281255 0.06053295 -0.21959984 -0.08311068 Ba 6.86736089 16.96999460 10.18398280 -0.07251616 0.11425577 -0.01987251 Ba 13.60777881 13.63901724 6.87211784 -0.19001553 -0.24950674 0.00126907 Ba 17.04446797 17.03943633 6.79140216 0.10439004 0.07300955 0.03805715 Ba 17.07087619 13.56862288 10.23940849 0.06953185 -0.11045323 -0.04127511 Ba 13.64561126 16.97478241 10.15916634 -0.15464836 0.10447538 0.03395168 Ba 0.04688877 0.00979346 13.57409580 -0.11056237 -0.09093389 -0.04831218 Ba 3.46302995 3.37284500 13.56536388 0.12212325 0.23280139 -0.11028199 Ba 3.45456874 0.06459561 16.99819931 0.05357702 -0.13789350 0.11153409 Ba 0.03837409 3.45148875 17.10038706 -0.07855802 0.06085494 0.07213673 Ba 6.86815423 0.06738312 13.64092810 0.01184986 -0.19265785 -0.17314684 Ba 10.18405038 3.36598477 13.57358382 0.04613340 0.25753126 -0.12711248 Ba 10.26139023 0.03646603 16.99394386 -0.04721786 -0.10678121 0.11834214 Ba 6.77841597 3.38584910 16.99152032 0.06338400 0.20935316 0.12553725 Ba 13.64806000 0.01219383 13.68851604 -0.14768332 -0.16349463 -0.18602293 Ba 16.99929153 3.36415807 13.62038356 0.14685447 0.19624267 -0.09741366 Ba 17.05700381 0.01301516 17.01671055 0.07654940 -0.06959440 0.07358992 Ba 13.62528991 3.34555222 17.03826247 -0.11342718 0.22256802 0.12451172 Ba 0.00502573 6.74955835 13.65113335 -0.09545907 0.06485134 -0.12924837 Ba 3.47201466 10.17611994 13.59337962 0.11952287 0.04444986 -0.16594281 Ba 3.42086409 6.87575073 17.06089069 0.11670945 -0.03621579 0.07088357 Ba 0.00380932 10.27409154 16.98652705 -0.08492895 -0.05157208 0.08063762 Ba 6.84648513 6.85752803 13.59393166 0.01547738 -0.02893590 -0.15256449 Ba 10.25024286 10.28595141 13.64944387 -0.08907948 -0.05398967 -0.18418412 Ba 10.22949635 6.84372809 16.99777635 -0.03666498 -0.05847285 0.05149734 Ba 6.78203561 10.17806601 17.03417065 0.06149706 0.03480936 0.06026360 Ba 13.65230607 6.83735580 13.57692249 -0.20019898 -0.04905567 -0.12510515 Ba 17.04010691 10.24899929 13.61192466 0.11334153 -0.05724370 -0.12761109 Ba 17.03958913 6.87791079 17.04863324 0.06503016 -0.03071130 0.05599902 Ba 13.56616942 10.14966815 16.96838881 -0.09317182 0.02248354 0.15620120 Ba 0.01198124 13.65027937 13.68296921 -0.13359097 -0.13223917 -0.18227000 Ba 3.39964390 17.02651991 13.68923211 0.15349875 0.14319261 -0.19526705 Ba 3.41138294 13.60302669 17.00985516 0.13815036 -0.12608489 0.14257145 Ba 0.02506650 17.07428207 16.99309825 -0.06689078 0.06077951 0.08646712 Ba 6.83838715 13.69003591 13.60646634 -0.04798903 -0.23939566 -0.12441509 Ba 10.18460852 16.99035730 13.59297452 0.03310287 0.13224947 -0.08685037 Ba 10.16652687 13.64810562 17.07448553 0.00105982 -0.13889967 0.10520194 Ba 6.76642502 17.02711423 17.09784085 0.03109206 0.08925299 0.07368482 Ba 13.63409200 13.56518474 13.69111409 -0.17304288 -0.06892204 -0.23708268 Ba 17.05542437 17.05621533 13.56689901 0.06892895 0.07532730 -0.06893281 Ba 16.98929543 13.57971002 16.98998235 0.10392960 -0.05931484 0.12975999 Ba 13.59267879 17.07835953 17.02296975 -0.07569201 0.07958047 0.07239507