108 Lattice="20.44085044842695 0.0 0.0 0.0 20.44085044842695 0.0 0.0 0.0 20.44085044842695" Properties=species:S:1:pos:R:3:forces:R:3 energy=-99.49282359252084 stress="-0.0002790101358164247 7.953148014376187e-06 -2.405069903362242e-05 7.953148014376187e-06 -0.00027192875912675603 3.7802979396333146e-05 -2.405069903362242e-05 3.7802979396333146e-05 -0.0002705473538705054" free_energy=-99.49282359252084 pbc="F F F" Ba 0.05421297 0.02209032 0.05534530 -0.08801408 -0.08801516 -0.09922285 Ba 3.42765750 3.38607597 0.05134490 0.12290003 0.14112769 -0.18400708 Ba 3.38881526 0.05489422 3.38684031 0.21599923 -0.17312120 0.13981783 Ba 0.05278880 3.37615182 3.36695526 -0.20991516 0.15608877 0.13890343 Ba 6.83162281 0.06590064 0.00202616 0.00929084 -0.11506952 -0.07951504 Ba 10.25050599 3.36317825 0.03818945 -0.00364871 0.13536508 -0.16536395 Ba 10.26006040 0.06091452 3.41443390 -0.06469230 -0.13904169 0.16883879 Ba 6.87575766 3.46809870 3.35623081 -0.04160722 0.08134916 0.27356068 Ba 13.66895526 0.00604170 0.01760526 -0.10382198 -0.09976686 -0.12324621 Ba 17.08520266 3.41577583 0.05325397 0.08818199 0.11043515 -0.11372293 Ba 17.00423320 0.02132885 3.36928986 0.12998446 -0.13844458 0.11394899 Ba 13.62590010 3.38140008 3.46484691 -0.16963499 0.16982694 0.12833157 Ba 0.04914533 6.77293725 0.01631651 -0.07430446 0.04392377 -0.09524022 Ba 3.45397043 10.28306684 0.03689881 0.10762913 -0.09518843 -0.14535905 Ba 3.38176170 6.75727785 3.44802557 0.22364065 0.08783695 0.12265530 Ba 0.06267888 10.23625349 3.36119943 -0.14763481 -0.06190624 0.12689434 Ba 6.79135345 6.75362975 0.01243464 0.02220089 0.08044313 -0.10019776 Ba 10.21178110 10.25794500 0.01193236 -0.00212887 -0.09060605 -0.07973463 Ba 10.21445021 6.74710112 3.34559691 -0.02573660 0.14678824 0.28538246 Ba 6.78399717 10.25447460 3.34330656 0.06696920 -0.12315896 0.25831383 Ba 13.57890156 6.76106130 0.06668269 -0.07391301 0.05236718 -0.13203691 Ba 17.01200580 10.28166296 0.00601390 0.09372469 -0.08401659 -0.07723299 Ba 16.97187236 6.76494343 3.46579409 0.12946632 0.07372635 0.07546671 Ba 13.65620630 10.22590836 3.40439009 -0.25131821 -0.05236111 0.23952552 Ba 0.02099504 13.61994151 0.00570513 -0.12410407 -0.08756751 -0.14050634 Ba 3.37941663 17.07306188 0.01918026 0.10608397 0.08332023 -0.13433037 Ba 3.37430328 13.62311974 3.36409044 0.21340638 -0.12787976 0.19287468 Ba 0.01414146 16.96861098 3.39686028 -0.13734914 0.13631237 0.09410412 Ba 6.87916350 13.59969594 0.05157500 -0.02903311 -0.04580612 -0.15536864 Ba 10.27574757 17.04971530 0.04963706 -0.05268590 0.09909322 -0.12051682 Ba 10.24864957 13.65453943 3.34037476 -0.05197604 -0.19866637 0.28437422 Ba 6.72122512 17.02967850 3.37306290 0.08932481 0.09853451 0.17788401 Ba 13.64251017 13.58874049 0.04767583 -0.13353579 -0.09943308 -0.19730043 Ba 16.98496296 17.02188345 0.05933273 0.06812205 0.06876983 -0.07192053 Ba 16.99621246 13.62990463 3.41634397 0.15985782 -0.10108164 0.13780632 Ba 13.57622926 16.96697913 3.37915584 -0.08717162 0.18643844 0.17287171 Ba 0.05791903 0.03052468 6.74798815 -0.12723520 -0.13135167 0.03364572 Ba 3.34056216 3.38480202 6.79704180 0.27672393 0.19515119 0.02273482 Ba 3.43022411 0.02847839 10.17951568 0.09826807 -0.09916174 0.02419137 Ba 0.01015173 3.38115578 10.16606931 -0.10560114 0.16023287 0.03950011 Ba 6.75384800 0.02134541 6.86216012 0.04442792 -0.06320788 -0.09025179 Ba 10.18053606 3.42386937 6.86019938 -0.00798634 0.17382565 -0.04413730 Ba 10.12121064 0.06637665 10.19301322 0.07257880 -0.12319621 -0.01378968 Ba 6.84121118 3.42372056 10.18222420 -0.05190187 0.21652025 0.03042811 Ba 13.65530684 0.03648443 6.81425783 -0.17443856 -0.11705131 0.04129314 Ba 17.07198929 3.38475880 6.75486950 0.11525976 0.10910670 0.05165010 Ba 16.97341580 0.03773014 10.19379876 0.08453664 -0.07332968 0.02080610 Ba 13.59153411 3.46679410 10.19487723 -0.12895537 0.14608846 0.00817007 Ba 0.04496841 6.79414006 6.75582712 -0.10578912 0.04491980 0.05099350 Ba 3.36550531 10.27484358 6.76024051 0.25288065 -0.09202235 0.04546881 Ba 3.41865342 6.76728958 10.21947928 0.17201242 0.06833443 -0.04836394 Ba 0.02346127 10.26606582 10.13428134 -0.05761188 -0.04926348 0.04525880 Ba 6.76032191 6.78035642 6.78641632 0.03337584 0.08813856 0.00716946 Ba 10.12966425 10.25200237 6.87965682 0.08060750 -0.13080779 -0.10615620 Ba 10.11740365 6.80596353 10.20668555 0.04378154 0.07671095 0.00637660 Ba 6.76034605 10.27643482 10.17039057 0.00090589 -0.09087509 0.03924516 Ba 13.61213375 6.76680762 6.80345180 -0.22988274 0.11552426 0.03677411 Ba 17.07995790 10.26585403 6.75774692 0.03966401 -0.02476600 0.06523528 Ba 17.06125810 6.75497579 10.11254194 0.06553984 0.05389205 0.03835319 Ba 13.66889580 10.24062007 10.19392744 -0.23080726 -0.07400518 -0.07398896 Ba 0.00616560 13.58943499 6.75496766 -0.13796300 -0.08073556 0.04922217 Ba 3.35212921 17.00626336 6.80275972 0.18587469 0.09813676 0.02495871 Ba 3.43733624 13.64919986 10.16846245 0.14529307 -0.18061428 0.02477013 Ba 0.05007307 17.01797420 10.26497284 -0.10346041 0.06436363 -0.02869588 Ba 6.86660410 13.56427807 6.73561574 -0.03842559 -0.05320112 0.01576687 Ba 10.24147138 17.08116970 6.88309345 -0.09141546 0.05643504 -0.04426116 Ba 10.14512341 13.57393078 10.17716976 0.04528364 -0.11816326 0.08702705 Ba 6.79392600 17.00774061 10.27875964 0.03289510 0.07477395 -0.07566212 Ba 13.57811399 13.68641257 6.83442008 -0.14957335 -0.23911185 0.02612093 Ba 16.99121754 17.03927469 6.79539922 0.08407652 0.08197225 0.01565915 Ba 17.02140597 13.65849445 10.27116581 0.10945475 -0.11657934 -0.09286949 Ba 13.60473167 17.09824632 10.22493174 -0.10878931 0.05896345 0.01965945 Ba 0.05919919 0.04156211 13.60440307 -0.10041077 -0.10717426 -0.09811878 Ba 3.46678538 3.43490697 13.69180686 0.09812213 0.17463235 -0.24861748 Ba 3.44285121 0.03652009 17.01613313 0.08761244 -0.14846530 0.12511806 Ba 0.03921663 3.35656891 17.06222607 -0.12203158 0.12039063 0.09364600 Ba 6.77243633 0.05908899 13.57370056 0.05441482 -0.13858454 -0.10893564 Ba 10.28708986 3.37042877 13.60920903 -0.10999994 0.28194449 -0.15962414 Ba 10.20322969 0.01737829 17.06021851 -0.03966469 -0.11888520 0.07766751 Ba 6.82894188 3.35530524 16.98812759 0.04314219 0.21403656 0.12547818 Ba 13.57842235 0.06717141 13.65365211 -0.07491482 -0.18086876 -0.17129267 Ba 17.08165475 3.38910871 13.68450810 0.09881243 0.15335783 -0.16614160 Ba 17.04549370 0.04737607 17.05555699 0.04538405 -0.06865604 0.06208680 Ba 13.56147407 3.36370475 17.01981406 -0.07202955 0.17838708 0.15497286 Ba 0.05276913 6.85474296 13.62916833 -0.12561642 -0.02518574 -0.16469702 Ba 3.42142607 10.21491574 13.62982767 0.15284762 0.02862886 -0.21077292 Ba 3.34121479 6.84239853 17.05913143 0.17758130 -0.02533220 0.12893613 Ba 0.02648134 10.21704434 17.02939886 -0.09923686 0.00836375 0.10150507 Ba 6.77230483 6.86304048 13.65053106 0.07812276 -0.03392971 -0.19806890 Ba 10.23141140 10.16054087 13.63614740 -0.04433340 0.03948191 -0.20054590 Ba 10.23331360 6.83008712 17.08183757 -0.02965792 -0.00992959 0.03781953 Ba 6.76738209 10.18193441 17.02931349 0.04331320 0.03497205 0.08304108 Ba 13.68803884 6.87517576 13.63309731 -0.21301016 -0.04006826 -0.19706384 Ba 16.97665937 10.26294635 13.60083594 0.16879024 -0.08856951 -0.10373054 Ba 16.97932040 6.81685955 17.08038126 0.08548963 0.00824561 0.07730008 Ba 13.63807723 10.24085816 17.10168052 -0.14321385 -0.01552625 0.10015898 Ba 0.01969652 13.63443939 13.69388247 -0.12088138 -0.13799990 -0.18435896 Ba 3.40779017 17.08364050 13.65053987 0.10211792 0.13049074 -0.14280445 Ba 3.38193838 13.68567900 17.04433264 0.14357556 -0.17215548 0.15050154 Ba 0.04313371 17.04556372 17.03078070 -0.08011461 0.08211311 0.07168767 Ba 6.77884449 13.68258738 13.67111683 0.06022353 -0.25284190 -0.19444707 Ba 10.28075659 17.03017806 13.64937204 -0.03556433 0.07212083 -0.15688688 Ba 10.22780925 13.63771498 17.03294359 -0.04047230 -0.16184167 0.08514923 Ba 6.78193095 17.03368396 16.99747439 0.04516962 0.10826947 0.10991534 Ba 13.69320960 13.57303589 13.63720574 -0.25743360 -0.07419355 -0.16162745 Ba 17.09522476 17.05951668 13.60218419 0.05769949 0.08954769 -0.04752939 Ba 17.05548999 13.61579299 17.07464690 0.09488816 -0.06184825 0.08751354 Ba 13.58667315 17.04417751 17.08353533 -0.03688126 0.08081057 0.07373187