500 Lattice="33.07637762265352 0.0 0.0 0.0 33.07637762265352 0.0 0.0 0.0 33.07637762265352" Properties=species:S:1:pos:R:3:forces:R:3 energy=-618.5260899091395 stress="-0.00023794974717601528 2.2095342626399137e-05 2.2710036466513224e-05 2.2095342626399137e-05 -0.00025199506956965237 -5.167768301544477e-06 2.2710036466513224e-05 -5.167768301544477e-06 -0.0002437045877750588" free_energy=-618.5260899091395 pbc="F F F" Ba 0.06540596 0.04239795 0.05268756 -0.13921779 -0.13587689 -0.15070505 Ba 3.32167216 3.33934366 0.03081604 0.14081285 0.12743723 -0.26894957 Ba 3.28392738 0.03323692 3.31797787 0.15545129 -0.27016838 0.16829991 Ba 0.00013727 3.32380180 3.29072379 -0.25620204 0.15275720 0.19531918 Ba 6.52170202 0.01001546 0.02004696 0.06313737 -0.16341005 -0.14865645 Ba 9.86086387 3.31649441 0.01468089 0.03924918 0.16483087 -0.21253257 Ba 9.94952911 0.05212343 3.28312940 -0.07547798 -0.21348301 0.21536633 Ba 6.57393432 3.34619896 3.35563170 0.10622659 0.16232265 0.17492874 Ba 13.20868399 0.04972977 0.04158726 0.02401157 -0.18607402 -0.17819375 Ba 16.46161632 3.32993318 0.01718121 0.05294488 0.12599800 -0.23384175 Ba 16.60658631 0.03205406 3.32737833 -0.02903474 -0.23353327 0.09733835 Ba 13.22064827 3.30988966 3.31554747 0.02560644 0.25958371 0.21731654 Ba 19.90279454 0.04212636 0.00742416 -0.04996137 -0.16039895 -0.18841345 Ba 23.10529898 3.36976496 0.06016267 0.08874749 0.11929597 -0.25633645 Ba 23.09826397 0.06239715 3.34227121 0.04932178 -0.22420142 0.17748257 Ba 19.82703102 3.32494335 3.28414459 -0.01173474 0.16512952 0.25228422 Ba 26.46101356 0.06175715 0.00051783 -0.13192316 -0.18997355 -0.15608635 Ba 29.70366777 3.36198412 0.04915151 0.22112824 0.05772260 -0.23129641 Ba 29.82034907 0.00239403 3.34775758 0.15381302 -0.14920203 0.09683511 Ba 26.45056985 3.33414171 3.31822592 -0.19228851 0.13672094 0.20179968 Ba 0.03482350 6.56531319 0.04707050 -0.19550144 0.04932316 -0.21166613 Ba 3.27958010 9.94376451 0.05830608 0.20497078 0.04130373 -0.26006397 Ba 3.31621465 6.64540531 3.28470889 0.19055596 -0.00062985 0.23758289 Ba 0.03816089 9.90010200 3.27664547 -0.23933906 0.02845110 0.16289924 Ba 6.60559133 6.57101831 0.03477307 0.04385836 0.10118677 -0.17628861 Ba 9.86797351 9.95335317 0.02199620 0.03534155 -0.00427195 -0.11183156 Ba 9.96118660 6.59953894 3.33037007 -0.04543729 0.12246022 0.20550642 Ba 6.55103266 9.97249312 3.27706296 0.14158737 -0.05725627 0.21851468 Ba 13.24857492 6.68741254 0.03471829 -0.07458215 -0.01402377 -0.17370052 Ba 16.50012250 9.91448090 0.05305866 0.11837580 -0.00056756 -0.18432199 Ba 16.58557672 6.59341242 3.25607087 -0.05646459 0.07693465 0.33443956 Ba 13.29662646 9.93376820 3.35650973 -0.11319669 -0.01960015 0.22306780 Ba 19.89187271 6.55827389 0.01702432 -0.08544456 0.12349778 -0.21968913 Ba 23.17933646 9.88413777 0.02976893 -0.08708205 0.04857070 -0.16428101 Ba 23.06237710 6.55906646 3.34249439 0.07461530 0.10416779 0.23028810 Ba 19.89970307 9.90223162 3.34662713 -0.06449567 0.02403198 0.17008029 Ba 26.49914318 6.69403082 0.05607250 -0.24858924 -0.06274849 -0.26109068 Ba 29.75155625 9.90896263 0.06036785 0.22268275 0.02051465 -0.21058954 Ba 29.77097658 6.58670684 3.24480759 0.26815505 0.05683377 0.27682682 Ba 26.47049895 9.84629621 3.30037205 -0.23286444 0.08365140 0.28634052 Ba 0.01073894 13.25761925 0.01605886 -0.14462817 -0.01475510 -0.15850018 Ba 3.29866326 16.57547570 0.03636827 0.19131472 -0.06083268 -0.21944082 Ba 3.34808373 13.29099083 3.37288177 0.19726168 -0.03355798 0.07875612 Ba 0.01010929 16.50024234 3.29190242 -0.24429939 0.03000216 0.21424325 Ba 6.66351450 13.32898805 0.04699098 -0.04051419 -0.05640402 -0.18051742 Ba 9.89104800 16.57121175 0.05585149 0.11007324 -0.04454871 -0.23663768 Ba 9.93731960 13.27462077 3.36916394 0.07063304 -0.06359212 0.18222848 Ba 6.72697315 16.59167916 3.28960566 -0.11931975 -0.06203952 0.31056810 Ba 13.27952191 13.19631052 0.05615493 -0.06615169 0.05491591 -0.15858061 Ba 16.58563891 16.53886823 0.01854520 -0.09555334 0.04284663 -0.16313970 Ba 16.57479489 13.21071868 3.32634572 0.00204530 0.07173580 0.27189289 Ba 13.22796961 16.57618792 3.29156418 0.04656628 -0.04696481 0.31214828 Ba 19.80587903 13.27075924 0.02007858 0.05300962 -0.09081425 -0.15284389 Ba 23.09298212 16.56247935 0.00538185 0.05074456 -0.08730876 -0.14806130 Ba 23.13330559 13.19544163 3.35196895 -0.07628271 0.04146278 0.14009754 Ba 19.78169136 16.56635906 3.30425845 0.09174292 -0.06993688 0.32548079 Ba 26.49517373 13.18417311 0.00943937 -0.20288068 0.05970778 -0.18764385 Ba 29.80643749 16.56863058 0.03774214 0.10252451 -0.02220461 -0.17633551 Ba 29.83383335 13.21360523 3.26892371 0.16671048 0.01997617 0.22829311 Ba 26.41613886 16.43815583 3.36198516 -0.12468049 0.06864802 0.13307208 Ba 0.03426316 19.79687606 0.06061655 -0.17222267 0.05025704 -0.18278741 Ba 3.34453794 23.18388167 0.02533747 0.12171530 -0.04952921 -0.21337225 Ba 3.33993536 19.78726912 3.33421425 0.21863443 0.03882808 0.22388839 Ba 0.05906390 23.09970217 3.33351794 -0.23601854 -0.00142789 0.05806482 Ba 6.60993185 19.80881149 0.05387547 0.02027982 0.06095520 -0.23380117 Ba 9.92712199 23.16593704 0.01903705 -0.00205522 -0.07382133 -0.16863478 Ba 9.87978739 19.82648850 3.31349459 0.12730121 0.12619384 0.27732722 Ba 6.59912050 23.15383483 3.26206003 0.00854375 -0.02516902 0.30336483 Ba 13.17811280 19.85859705 0.06459490 0.02234086 -0.04414595 -0.20379426 Ba 16.48117253 23.09841262 0.06324100 0.11178138 0.01124130 -0.21873576 Ba 16.47418230 19.89141919 3.36037568 0.05336812 -0.05045052 0.17267469 Ba 13.28101866 23.17306714 3.27320422 -0.16646717 -0.06320755 0.31793590 Ba 19.87217248 19.79482192 0.04719366 -0.07587323 0.05834928 -0.16436649 Ba 23.07352067 23.12696427 0.00133931 0.03513012 0.01455985 -0.17660345 Ba 23.19746902 19.80290224 3.31307303 -0.05740288 0.01129627 0.29369653 Ba 19.90862580 23.16952146 3.25971839 -0.07279221 -0.05391638 0.31164638 Ba 26.40359482 19.86222981 0.02137574 -0.12992472 -0.08365790 -0.20189744 Ba 29.71490175 23.06908648 0.04553317 0.20829189 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26.51609463 -0.04842534 0.12762260 -0.26817856 Ba 16.56662644 13.14987296 29.77091950 -0.07466493 0.07633968 0.21811434 Ba 13.22667685 16.57850008 29.79796445 0.06620804 -0.05376495 0.12097624 Ba 19.78851490 13.21609128 26.52594794 0.10370703 0.08173924 -0.36702869 Ba 23.17880281 16.60313450 26.39880023 -0.05182047 -0.12395788 -0.15422614 Ba 23.07517298 13.23081709 29.77722898 0.07177948 0.07150389 0.15413783 Ba 19.84178658 16.47594571 29.79172901 0.01733185 0.12071298 0.14372667 Ba 26.49196119 13.20044397 26.51511244 -0.28943223 0.07462011 -0.23763869 Ba 29.74817870 16.59945810 26.50099043 0.23415903 -0.03352850 -0.16181459 Ba 29.77018680 13.14974879 29.75616081 0.16523620 0.06743974 0.18260990 Ba 26.45614145 16.57206040 29.79039260 -0.15490881 -0.07880326 0.21581088 Ba 0.01195652 19.77887342 26.51303981 -0.17535587 0.07136923 -0.24566721 Ba 3.35299713 23.18624961 26.44043588 0.08111391 -0.05214213 -0.15358712 Ba 3.33163896 19.91218048 29.82113052 0.20244938 -0.07770887 0.16552849 Ba 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