108 Lattice="20.381714276217835 0.0 0.0 0.0 20.381714276217835 0.0 0.0 0.0 20.381714276217835" Properties=species:S:1:pos:R:3:forces:R:3 energy=-104.03194839528793 stress="-0.9683723481947214 0.2053975760307869 0.016655294480486305 0.2053975760307869 -0.9145960261356549 -0.4206933093928882 0.016655294480486305 -0.4206933093928882 -0.9436489861762403" pbc="F F F" Ba 0.01207088 -0.00721694 0.05572022 -0.08253793 -0.05474362 -0.07108953 Ba 3.42272173 3.34224608 0.05724654 0.03492373 0.19970201 -0.19919163 Ba 3.37745707 -0.01346626 3.35320518 0.14555940 -0.15427582 0.21080164 Ba 0.02035421 3.41723627 3.43618811 -0.15876927 0.09329195 0.08105119 Ba 6.74121439 0.04762339 0.03494289 0.08695467 -0.11213725 -0.11610517 Ba 10.25196380 3.43801401 0.05553829 -0.08306658 0.10537359 -0.12651297 Ba 10.21149243 -0.01169604 3.38386702 -0.05152591 -0.11798787 0.13978608 Ba 6.72757823 3.38039961 3.38707170 0.12574820 0.20139628 0.24375772 Ba 13.55392620 0.00860137 -0.06623197 -0.05173692 -0.09516780 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0.09580863 0.15560121 Ba 13.63932852 10.21443143 3.41212951 -0.20349038 -0.04322316 0.17219255 Ba -0.02908941 13.60719619 0.02942231 -0.07992326 -0.08303431 -0.08656775 Ba 3.45791093 16.97762821 0.06255503 0.03773818 0.10931046 -0.12650901 Ba 3.46440021 13.58629702 3.44564379 0.11403594 -0.17379237 0.12854655 Ba 0.02709724 17.00473669 3.43847091 -0.10427775 0.10802608 0.06023746 Ba 6.83033140 13.64846664 -0.03160692 0.04639217 -0.21820947 -0.08995609 Ba 10.21721481 17.03459068 -0.06094030 0.01069927 0.06486110 -0.03719389 Ba 10.24644253 13.55388864 3.45685716 -0.08183971 -0.18031370 0.04635403 Ba 6.81701828 16.93229491 3.33633258 0.06798608 0.13518431 0.20319431 Ba 13.61667570 13.65337921 -0.01660530 -0.18926645 -0.16809096 -0.13259730 Ba 16.96328536 16.93344652 -0.05310686 0.06451558 0.09773259 -0.05729798 Ba 16.97833528 13.64890812 3.35285020 0.18302660 -0.16708025 0.12329427 Ba 13.59752901 16.92594353 3.47499176 -0.12910977 0.21226679 0.00473738 Ba 0.05566896 -0.03288666 6.74197080 -0.08500858 -0.08083358 0.02616486 Ba 3.42530649 3.45675529 6.83032892 0.19278103 0.13226530 0.00767822 Ba 3.44179396 0.00158607 10.14202524 0.13623306 -0.10802752 0.02933799 Ba 0.04581247 3.34516531 10.15848702 -0.12498425 0.15106065 0.00157225 Ba 6.79516557 0.01775757 6.83423648 0.04204568 -0.06059770 -0.01036488 Ba 10.25063966 3.33206361 6.78686446 -0.11829252 0.24718200 0.03410975 Ba 10.27720863 -0.02790851 10.23874939 -0.05205457 -0.04972857 -0.07536316 Ba 6.84750983 3.43016440 10.23604467 0.03671877 0.14774340 -0.10208784 Ba 13.65013090 0.03928498 6.78395415 -0.15961460 -0.13104303 0.05475085 Ba 17.02362012 3.43911297 6.77390561 0.11564516 0.12569727 0.06708849 Ba 17.01071678 -0.03508759 10.21281559 0.06231544 -0.05799421 -0.01159429 Ba 13.62640494 3.42200931 10.18134543 -0.18546449 0.19565059 0.04973480 Ba -0.06045108 6.72792672 6.77300490 -0.04858058 0.08155677 0.06393115 Ba 3.40783522 10.16673915 6.81420205 0.14440288 -0.04471695 -0.00947705 Ba 3.42927535 6.75224136 10.25009095 0.12146305 0.06582250 -0.08360912 Ba 0.04470747 10.25158770 10.08232199 -0.08479361 -0.07817020 0.01609803 Ba 6.77632692 6.85811648 6.73750119 0.06517120 -0.07998057 0.03287058 Ba 10.18957880 10.23723620 6.77767689 0.00397410 -0.05779547 0.03436557 Ba 10.13226657 6.85264600 10.12389032 0.03745455 -0.03253752 0.00949514 Ba 6.73812465 10.11448277 10.12373647 0.08278665 0.06242766 0.06581403 Ba 13.59052835 6.73690884 6.75431871 -0.18409734 0.09427766 0.05713310 Ba 16.99394924 10.24957214 6.74665754 0.07337641 -0.05828112 0.01995785 Ba 16.99384154 6.91116296 10.22121613 0.05840448 -0.07194245 -0.05909377 Ba 13.57739734 10.21647034 10.13551139 -0.20364526 -0.03829371 -0.03974000 Ba -0.02615524 13.64900285 6.77173226 -0.07870003 -0.15123060 0.02164588 Ba 3.39946013 17.02712608 6.77964096 0.18314713 0.07902635 0.03611297 Ba 3.44164943 13.53406437 10.19682772 0.19724209 -0.12638442 -0.06623581 Ba 0.05199305 16.92070381 10.17571043 -0.08665242 0.11803719 -0.00513912 Ba 6.81687272 13.54413471 6.74395088 0.02915230 -0.12264565 0.11615468 Ba 10.25548037 16.94652732 6.74594595 -0.12963778 0.09855179 0.08148059 Ba 10.24739583 13.61172893 10.23442813 -0.12955990 -0.23283330 -0.09625885 Ba 6.75636067 17.02446336 10.23518891 0.07273981 0.02254535 -0.10092360 Ba 13.62256032 13.65206014 6.74117437 -0.19470941 -0.27725730 0.10592744 Ba 16.97301732 16.94896219 6.78412651 0.12327256 0.13216544 0.03245828 Ba 16.93861720 13.62948534 10.15439157 0.10992433 -0.14218784 0.03332361 Ba 13.54740841 16.99040985 10.19290875 -0.08478895 0.12360758 0.00449252 Ba -0.02247940 -0.05409231 13.52722604 -0.08189047 -0.09012774 -0.08181155 Ba 3.40930255 3.36159878 13.57650865 0.13412949 0.15057215 -0.14265953 Ba 3.42169410 0.02187558 16.93681949 0.11156108 -0.11943979 0.09652403 Ba 0.00366440 3.34049523 17.00798216 -0.09080774 0.13244305 0.06341619 Ba 6.89980865 -0.01853833 13.57923764 -0.06633734 -0.11663877 -0.16077121 Ba 10.13278473 3.40785068 13.65338031 0.07639850 0.20435334 -0.28324135 Ba 10.08801770 0.02780616 17.01920810 0.04984128 -0.11378536 0.11670268 Ba 6.84090778 3.41103341 16.97829920 -0.04946838 0.14977068 0.13927520 Ba 13.53081470 -0.02925544 13.60992275 -0.08332825 -0.09902875 -0.09559184 Ba 17.03525205 3.35701103 13.64871295 0.08327674 0.16577379 -0.19100083 Ba 16.99370635 0.02943256 16.97980302 0.03962735 -0.06775619 0.06996519 Ba 13.53914008 3.41303747 16.98723317 -0.10666211 0.08981567 0.12314414 Ba -0.01394965 6.83765568 13.54046781 -0.09724626 -0.02596831 -0.12699397 Ba 3.35502553 10.21820425 13.62575613 0.21590532 -0.04549870 -0.23213317 Ba 3.42620386 6.81052807 16.97167261 0.10571567 -0.04132065 0.10405209 Ba 0.05973913 10.13711298 17.00050279 -0.11490833 0.02606422 0.09305379 Ba 6.73531788 6.73425283 13.57972544 0.08042949 0.11358664 -0.17693496 Ba 10.16115125 10.19180897 13.55939976 -0.04901296 -0.03317842 -0.21167514 Ba 10.21725745 6.80762649 16.93161366 -0.07144598 0.02321748 0.10586893 Ba 6.81244484 10.14427040 16.95309188 0.03771532 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13.61074743 0.06055844 0.07715208 -0.11899909 Ba 16.91910322 13.59263115 16.92637274 0.12847836 -0.12645355 0.11884876 Ba 13.57782035 16.95229191 17.01054702 -0.09677812 0.13733815 0.08773153