108 Lattice="20.38171381273564 0.0 0.0 0.0 20.38171381273564 0.0 0.0 0.0 20.38171381273564" Properties=species:S:1:pos:R:3:forces:R:3 energy=-103.94907946753698 stress="-0.00018391747466900367 3.994059277176495e-05 -1.209923917685439e-05 3.994059277176495e-05 -0.00022340481715852302 1.3908697512400741e-05 -1.209923917685439e-05 1.3908697512400741e-05 -0.0001724447289097613" free_energy=-103.94907946753698 pbc="F F F" Ba 0.06613590 0.03828619 0.00578356 -0.11401793 -0.06760901 -0.07421808 Ba 3.40543828 3.33561591 0.00021163 0.13087368 0.22693234 -0.15303419 Ba 3.33296043 0.06692080 3.34460586 0.18384699 -0.16391244 0.20630204 Ba 0.02825503 3.46248036 3.45232459 -0.14044783 0.12943133 0.09831793 Ba 6.74916401 0.03124357 0.06548328 0.06584453 -0.09587932 -0.09118997 Ba 10.20020460 3.43542875 0.04476104 -0.11151809 0.12806710 -0.12775447 Ba 10.19264702 0.04809310 3.40487540 -0.04994640 -0.12759323 0.15143059 Ba 6.75833470 3.43787629 3.45995656 0.04928326 0.16784529 0.11433098 Ba 13.53376024 0.00201149 0.05580829 -0.06936813 -0.12963346 -0.14825148 Ba 16.95751389 3.42607329 0.04483173 0.11987613 0.07127028 -0.12340349 Ba 16.97944506 0.00752913 3.39504405 0.10923403 -0.11175227 0.10270666 Ba 13.53283818 3.34257668 3.35229615 -0.15003559 0.23116815 0.27314096 Ba 0.01988425 6.78367323 0.02646471 -0.07529124 0.01188439 -0.10211676 Ba 3.45844900 10.17637965 0.00297863 0.06342532 0.03063928 -0.09438376 Ba 3.44287677 6.84066178 3.35378519 0.13032419 -0.03548876 0.23030331 Ba 0.00870370 10.13917632 3.43117370 -0.09577607 0.04752071 0.10490908 Ba 6.74327464 6.84929500 0.01838121 0.08847005 -0.06045849 -0.11551712 Ba 10.25762127 10.19273753 0.02929753 -0.02552807 -0.04388921 -0.13225961 Ba 10.18756671 6.85950808 3.39790531 -0.01329434 -0.05539175 0.23171146 Ba 6.87094442 10.13382950 3.35925638 -0.02831520 0.06446354 0.23470124 Ba 13.55499985 6.72686751 0.06003685 -0.10465791 0.07165393 -0.13680896 Ba 16.93789884 10.20656611 0.06123007 0.08996750 0.00483473 -0.12543728 Ba 17.00758193 6.82770253 3.36895082 0.09638812 -0.01135023 0.16178420 Ba 13.63632701 10.18449904 3.37622811 -0.20051925 -0.02105993 0.23654669 Ba 0.06716463 13.58099682 0.03781068 -0.12449372 -0.16072056 -0.13050981 Ba 3.33425876 16.98975533 0.05347095 0.17653534 0.11525780 -0.15516521 Ba 3.40763843 13.64249096 3.43687442 0.19088102 -0.28803605 0.11930190 Ba 0.03437706 16.92782955 3.33084717 -0.16333542 0.14874399 0.16858447 Ba 6.81957194 13.52215467 0.00424305 -0.00103661 -0.07704720 -0.09342563 Ba 10.24703687 16.92002055 0.03112128 -0.05298884 0.11951267 -0.07993354 Ba 10.24782893 13.52104090 3.37181655 -0.08959481 -0.11814925 0.22030397 Ba 6.79097523 16.97874784 3.37957595 0.06414069 0.08346805 0.10678625 Ba 13.55727288 13.64230003 0.01632804 -0.05530489 -0.16016930 -0.13769526 Ba 17.01187809 16.91788860 0.03362016 0.05889498 0.06869904 -0.06417612 Ba 17.01477856 13.62742349 3.45240307 0.12348780 -0.15142323 0.09929989 Ba 13.62832652 16.99860926 3.46384183 -0.13558438 0.14565438 0.09540159 Ba 0.03544897 0.00597448 6.72246744 -0.08818363 -0.11219482 0.04500637 Ba 3.39391866 3.40359784 6.86022764 0.20834437 0.19523576 -0.06002968 Ba 3.43196529 0.06666007 10.22292435 0.10255973 -0.17660305 -0.05830671 Ba 0.05012392 3.35693653 10.12361992 -0.17288320 0.15834267 0.03291955 Ba 6.80913137 0.00247678 6.75474585 -0.04075199 -0.11456821 0.03204676 Ba 10.07446822 3.34143667 6.88428948 0.06933705 0.27061560 -0.07018756 Ba 10.19560331 0.04729887 10.20504287 -0.03639297 -0.14582949 -0.04288189 Ba 6.77004293 3.38656720 10.19872950 0.01111435 0.26734549 -0.00907156 Ba 13.59681382 0.02505227 6.81798487 -0.13067021 -0.13349329 0.00056484 Ba 16.93481870 3.45164784 6.73119901 0.14341990 0.09468730 0.01968174 Ba 17.05076723 0.00996315 10.24711597 0.06958073 -0.07010021 -0.04408183 Ba 13.62477642 3.36959659 10.08651664 -0.18410265 0.21980096 0.05681061 Ba 0.01736695 6.83801936 6.79330688 -0.06458964 0.01489053 0.04648256 Ba 3.43374732 10.20129320 6.74350095 0.16878531 -0.03024180 0.09187810 Ba 3.36589292 6.77685011 10.19071854 0.23224016 0.04807714 -0.04129744 Ba 0.00375182 10.20244314 10.25169096 -0.08049030 -0.03572259 -0.07012145 Ba 6.79644003 6.78711171 6.73888910 0.02633667 0.06648796 0.12195935 Ba 10.17060993 10.24008327 6.82124771 -0.01379195 -0.12493798 0.01075546 Ba 10.18774043 6.77910553 10.20401979 -0.05701472 0.04716988 -0.02461149 Ba 6.77431827 10.16757849 10.24566151 0.05256123 -0.02597307 -0.07898998 Ba 13.54316978 6.74195990 6.75087929 -0.19289843 0.09066559 0.03204873 Ba 17.03043772 10.20219088 6.76389177 0.02264343 -0.05195424 0.04065867 Ba 17.02650055 6.79047676 10.16180657 0.04737915 0.03499096 -0.00738004 Ba 13.56816431 10.15229811 10.22001126 -0.12145873 -0.06002147 -0.09356911 Ba 0.00563115 13.63008489 6.83017209 -0.10469544 -0.16529738 0.00800102 Ba 3.45655413 16.95536346 6.75100955 0.09099850 0.13303715 0.08607449 Ba 3.33285675 13.59874343 10.25387376 0.22608212 -0.21634863 -0.12019702 Ba 0.00507786 16.98809869 10.25699526 -0.08387362 0.09912292 -0.04185388 Ba 6.76827700 13.52398613 6.77863017 0.06105445 -0.14977083 0.05313809 Ba 10.16865731 16.98381916 6.75249298 -0.04984776 0.05362901 0.04851657 Ba 10.25257216 13.53034833 10.12318853 -0.12051235 -0.11330267 0.04057838 Ba 6.75882259 16.91970877 10.24256150 0.08926177 0.06469289 -0.08201652 Ba 13.52982726 13.57088243 6.76342689 -0.10255833 -0.17311590 0.05482087 Ba 16.99484530 16.95012181 6.83363078 0.07351233 0.10990023 0.03230762 Ba 16.98519171 13.56666202 10.11138915 0.07669058 -0.13193837 0.02278544 Ba 13.52868360 17.02924356 10.23460684 -0.09418672 0.08529866 -0.07078727 Ba 0.03216295 0.01690057 13.65559314 -0.15675274 -0.13022279 -0.16742764 Ba 3.33406733 3.37789370 13.58919582 0.22720898 0.24125538 -0.15540694 Ba 3.33005813 0.02435791 16.95279263 0.18022203 -0.14729891 0.14263913 Ba 0.04465912 3.34723884 17.01921916 -0.14388920 0.15089348 0.13409569 Ba 6.76992076 0.05573230 13.55572510 0.03297165 -0.12981198 -0.06368347 Ba 10.18188238 3.33747607 13.52010883 -0.03645525 0.29192637 -0.08108387 Ba 10.19884051 0.00370975 17.01182291 -0.05708847 -0.07207987 0.07275394 Ba 6.73514075 3.43917056 17.01646618 0.06209134 0.10141276 0.07699131 Ba 13.53707347 0.03587711 13.58175693 -0.06236005 -0.16249927 -0.12217413 Ba 16.94913894 3.39153406 13.60345798 0.14515162 0.13384323 -0.12596704 Ba 17.01256705 0.02765107 17.04194357 0.04262289 -0.05725980 0.03243845 Ba 13.58394771 3.35586937 16.99021394 -0.13706083 0.17966123 0.14430127 Ba 0.03727724 6.78611799 13.64442211 -0.13061682 -0.01718988 -0.17421436 Ba 3.41737620 10.15681210 13.53010001 0.14335549 0.00065564 -0.10258518 Ba 3.36556618 6.82335228 17.04790404 0.14196455 0.01683758 0.10440843 Ba 0.00311789 10.19125350 16.93259127 -0.07943580 0.00500383 0.10584542 Ba 6.74778357 6.81690930 13.65524889 0.08931966 -0.02132605 -0.23001015 Ba 10.25073017 10.25779609 13.59902830 -0.08631119 -0.08751534 -0.17460202 Ba 10.19002127 6.85965384 17.04022686 -0.03489487 -0.03200123 0.01700349 Ba 6.74239662 10.25854442 16.95010819 0.06950010 -0.04688779 0.08647525 Ba 13.59661429 6.73837006 13.58250118 -0.19579240 0.04202850 -0.16731009 Ba 16.98838730 10.20450808 13.61786473 0.09812686 -0.03799763 -0.17380752 Ba 17.02521739 6.82373612 17.00309150 0.07777763 -0.02447250 0.07484554 Ba 13.62549035 10.13453907 17.04854987 -0.14475827 0.01168626 0.07509745 Ba 0.03219554 13.57350325 13.63828605 -0.14627518 -0.10749041 -0.11240777 Ba 3.42917606 16.95233942 13.55858280 0.08566903 0.17564826 -0.05732317 Ba 3.43596491 13.59839589 17.04901339 0.07156329 -0.14449904 0.12072468 Ba 0.05682109 16.96028711 17.01066210 -0.05356143 0.06572356 0.04960990 Ba 6.72712877 13.59209278 13.59669001 0.12340967 -0.20619602 -0.19465307 Ba 10.21343214 16.94349862 13.60787279 -0.05266881 0.08564781 -0.14826428 Ba 10.26728663 13.59179315 16.98439558 -0.04770176 -0.15615229 0.10519045 Ba 6.79548809 16.94215927 16.98053777 0.03159182 0.10082612 0.09254794 Ba 13.62234778 13.57165303 13.52869783 -0.12813317 -0.12295292 -0.08677739 Ba 17.03117438 17.00463194 13.55443120 0.06738376 0.05686742 -0.06336975 Ba 17.01082061 13.52255700 17.03199874 0.06237906 -0.03270647 0.07745686 Ba 13.54936622 17.03673109 17.05243308 -0.03197132 0.06658277 0.05640838