500 Lattice="33.09440138412385 0.0 0.0 0.0 33.09440138412385 0.0 0.0 0.0 33.09440138412385" Properties=species:S:1:pos:R:3:forces:R:3 energy=-613.5817052553873 stress="-0.0002495618525692228 -1.4498006891224349e-05 -1.0083353563807289e-05 -1.4498006891224349e-05 -0.0002550332516552238 -1.3014566670302744e-05 -1.0083353563807289e-05 -1.3014566670302744e-05 -0.00024839772129702" free_energy=-613.5817052553873 pbc="F F F" Ba 0.02965533 0.02133842 0.00185221 -0.09360593 -0.10848040 -0.09621741 Ba 3.29526852 3.35808209 0.02839497 0.16578168 0.04130483 -0.28099865 Ba 3.36091302 0.04578073 3.35291930 0.14702058 -0.28945596 0.07658063 Ba 0.05666719 3.26172436 3.36692772 -0.28452114 0.20164694 0.08285514 Ba 6.68093011 0.00508309 0.03036737 -0.01793387 -0.13503230 -0.14563775 Ba 9.97669277 3.28758129 0.06236929 -0.00801769 0.20635924 -0.20233656 Ba 9.95995213 0.05750725 3.34981439 -0.06055588 -0.22427766 0.15065769 Ba 6.59670222 3.36770294 3.33673563 0.06646361 0.06760805 0.17511983 Ba 13.30048825 0.03501268 0.03547633 -0.09052095 -0.22503207 -0.20420946 Ba 16.48685137 3.24359516 0.03809579 0.08132689 0.29114608 -0.22009931 Ba 16.49839707 0.02737851 3.26943661 0.10382317 -0.24397664 0.24735135 Ba 13.32558159 3.25743707 3.37419947 -0.06777212 0.36231654 0.15940104 Ba 19.86867016 0.01688161 0.02542833 -0.00940380 -0.15107751 -0.15579168 Ba 23.22969784 3.25940896 0.06525162 -0.04805981 0.23377908 -0.26651032 Ba 23.19174440 0.04625192 3.29224631 -0.05165672 -0.26930869 0.22178587 Ba 19.91227836 3.32056450 3.35546218 -0.12374060 0.20598541 0.19744938 Ba 26.49642115 0.05126096 0.03995074 -0.08109890 -0.24755759 -0.22606238 Ba 29.78684065 3.32364002 0.01451856 0.18704470 0.13795935 -0.19159346 Ba 29.78748114 0.02795911 3.33381246 0.21666257 -0.19966363 0.10807932 Ba 26.50124560 3.28586286 3.30492966 -0.19775161 0.26522069 0.23135211 Ba 0.04801111 6.62027242 0.01067219 -0.19402218 0.02251250 -0.13974115 Ba 3.26728861 9.98877683 0.01593254 0.24217295 -0.05009170 -0.22591650 Ba 3.36837594 6.57396696 3.27204941 0.11484384 0.13579483 0.28027756 Ba 0.05906736 9.95569771 3.31513623 -0.25959724 -0.08106611 0.17395699 Ba 6.56313763 6.62261374 0.04501482 0.13054449 0.09158496 -0.20010896 Ba 10.00248677 9.93815342 0.06570534 -0.06867300 -0.02878512 -0.12309259 Ba 9.88562648 6.55980328 3.37418412 0.07558367 0.11836490 0.11366864 Ba 6.61983398 10.03608799 3.33208027 0.07616258 -0.08150090 0.20037732 Ba 13.21360132 6.67565525 0.00999649 0.02354167 -0.05346154 -0.11577587 Ba 16.58910162 9.89449426 0.05377171 -0.05051591 0.03371122 -0.24189763 Ba 16.58982968 6.67748735 3.30568660 -0.03345036 -0.07026505 0.29435263 Ba 13.31018865 9.93767801 3.31962192 -0.06335942 -0.01063917 0.23065087 Ba 19.89744314 6.55141640 0.06409034 -0.01139039 0.01512104 -0.20384855 Ba 23.08869268 10.00046502 0.05943409 0.02423593 -0.02773619 -0.16097499 Ba 23.19082753 6.59454676 3.33027509 -0.05495549 0.07918362 0.20976047 Ba 19.83259076 9.93935475 3.27003890 0.00871128 -0.03529390 0.33229593 Ba 26.48536690 6.71758489 0.02310420 -0.19952190 -0.06291595 -0.24601080 Ba 29.74852265 9.96381335 0.02593763 0.21325738 0.00386098 -0.18122763 Ba 29.73455963 6.61254410 3.35016694 0.27241195 0.02365887 0.10381616 Ba 26.52650968 9.86548930 3.28704584 -0.28653282 0.17147148 0.27102097 Ba 0.03028829 13.18569227 0.01487946 -0.20352328 0.04938453 -0.19662706 Ba 3.24664612 16.60876011 0.02401179 0.23528357 -0.06542256 -0.18295144 Ba 3.26022692 13.19441479 3.32518090 0.33267390 0.13867347 0.16067463 Ba 0.00128549 16.49847089 3.28956956 -0.20151634 0.05942243 0.14951132 Ba 6.69565351 13.22173925 0.05110999 -0.05067606 0.05034812 -0.16985111 Ba 9.89845714 16.55982459 0.03242226 0.01410848 -0.01499474 -0.15501107 Ba 9.95574765 13.29374653 3.36453246 -0.03286389 -0.04436448 0.21376058 Ba 6.62433978 16.57552972 3.35680568 -0.02243496 -0.07768809 0.23021222 Ba 13.17415319 13.29511658 0.01815234 0.07572472 -0.01816582 -0.14720990 Ba 16.49281309 16.62879609 0.01899919 0.06101085 -0.05296101 -0.14238617 Ba 16.54328067 13.23840714 3.27639182 -0.04941604 0.06466938 0.27975976 Ba 13.20221363 16.59771950 3.36010500 0.04930630 -0.05666311 0.16431308 Ba 19.79430477 13.23397924 0.06552267 0.01000183 0.07221345 -0.20601920 Ba 23.09635092 16.57400584 0.06182787 0.05184755 -0.04940596 -0.21458695 Ba 23.14188177 13.28650994 3.37250164 0.02540668 -0.06184187 0.16680290 Ba 19.88633071 16.51597921 3.35285317 -0.11006473 -0.00324744 0.16683004 Ba 26.45895026 13.25443791 0.01780723 -0.18750654 -0.01586800 -0.18295212 Ba 29.79238895 16.48557562 0.02019384 0.15166200 0.03208760 -0.16024106 Ba 29.83474070 13.21263159 3.34679498 0.18919780 -0.03518517 0.16273623 Ba 26.51522222 16.48227930 3.31270206 -0.23724345 0.10048547 0.18482906 Ba 0.02080328 19.91377019 0.04211595 -0.18024261 0.00331141 -0.13106622 Ba 3.29268610 23.20152746 0.00225497 0.26006423 -0.06612483 -0.22583096 Ba 3.36162378 19.90499541 3.34086523 0.12157406 -0.06619266 0.21033211 Ba 0.05977772 23.21324880 3.37123331 -0.22524318 -0.10606442 0.17072726 Ba 6.67360189 19.81153868 0.04151433 -0.05696803 0.04357978 -0.19847121 Ba 9.94833677 23.10254145 0.04074322 -0.01545560 0.05999102 -0.17723201 Ba 9.90935725 19.92010461 3.29545346 0.03166435 -0.05009485 0.32907165 Ba 6.60607632 23.11643156 3.36915479 0.09712650 0.06902576 0.13473305 Ba 13.18635978 19.79270625 0.00728096 0.05459195 0.05038297 -0.15433717 Ba 16.51172565 23.20998200 0.02840102 0.04202710 -0.08862561 -0.15006312 Ba 16.59201336 19.79057066 3.36003313 0.00292876 0.07457237 0.12064192 Ba 13.25358260 23.12972957 3.28749259 -0.02203330 -0.03411233 0.28274710 Ba 19.90627761 19.88456896 0.00725289 -0.08710063 0.02758371 -0.14082584 Ba 23.17182002 23.21394859 0.05516359 -0.04548843 -0.07845575 -0.17493356 Ba 23.16342798 19.79801994 3.26098120 0.02674081 0.09104212 0.26921787 Ba 19.85242855 23.19037439 3.37206436 -0.01039811 -0.09064237 0.14944838 Ba 26.51767852 19.93972887 0.05418061 -0.21373283 -0.10541877 -0.23227244 Ba 29.73725088 23.20246043 0.04421844 0.22378939 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0.02205833 0.19716898 0.04931389 Ba 9.99053966 0.02422544 9.87675174 -0.03402121 -0.20660431 0.05617546 Ba 6.67405642 3.27735058 9.88125398 -0.05624661 0.28039947 0.06564445 Ba 13.20282765 0.03326515 6.58462033 0.04233249 -0.20614491 0.06794911 Ba 16.51456392 3.31688129 6.71428686 0.04269394 0.27470957 -0.06346368 Ba 16.52676375 0.05781933 9.88688685 -0.03754659 -0.18498627 0.09852109 Ba 13.15798027 3.31341606 9.91493908 0.06856555 0.27294099 0.07831826 Ba 19.79867225 0.04853933 6.60111726 0.04137097 -0.16431696 0.03691514 Ba 23.16542262 3.34014449 6.60906340 -0.03699370 0.20919009 0.06674681 Ba 23.20893380 0.02162979 9.86000401 -0.06423263 -0.16132436 0.03584730 Ba 19.79415491 3.36643781 9.98232467 0.07885363 0.16248874 -0.04890048 Ba 26.49248112 0.00420458 6.60622912 -0.16280472 -0.20669812 0.01164813 Ba 29.75556857 3.36238941 6.61191249 0.21249444 0.12726378 0.05344645 Ba 29.76562064 0.00667681 9.87802066 0.14831914 -0.16847159 -0.00880629 Ba 26.42386584 3.34989498 9.87689828 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0.03798245 -0.00440749 0.07425807 Ba 23.06542848 6.65680266 9.87883072 0.07183254 -0.00375626 0.08376638 Ba 19.85850036 9.87277560 9.89039052 -0.00399118 0.09442724 0.08626909 Ba 26.48022896 6.71097058 6.59618675 -0.30211590 -0.05597146 0.06251051 Ba 29.80466867 9.88528613 6.68208623 0.17461288 0.09827864 -0.03269111 Ba 29.73885829 6.66551337 9.88295318 0.18206247 -0.05776905 0.07330050 Ba 26.47073696 9.88571943 9.89746473 -0.27936468 0.09408514 0.04312314 Ba 0.04540060 13.25805497 6.59136655 -0.23907943 -0.03514482 0.05255682 Ba 3.25292849 16.48469957 6.66255615 0.30108525 0.07050618 -0.03397470 Ba 3.29482998 13.19391444 9.92084036 0.22580554 0.04817202 0.09110046 Ba 0.01622834 16.46767861 9.94794905 -0.17875418 0.03687671 0.01486063 Ba 6.57066637 13.24188083 6.72012382 0.13226831 0.01892742 -0.08744258 Ba 9.97409213 16.56083191 6.57611693 -0.07661072 0.02860829 0.11229580 Ba 9.98025906 13.20799924 9.84235306 -0.05144386 0.06649612 0.07983070 Ba 6.59947150 16.49533303 9.89516753 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6.65233132 0.18366649 -0.05701776 0.01622706 Ba 3.28351181 19.87200521 9.87414050 0.26519201 -0.06123426 0.02130063 Ba 0.04027705 23.15849025 9.80027212 -0.18587199 -0.02223884 0.08106648 Ba 6.59350454 19.85657551 6.62387830 0.07463507 -0.07487511 0.08414395 Ba 9.86290255 23.18531075 6.68213026 0.10120160 -0.09603711 -0.07314634 Ba 9.96292324 19.83654482 9.87907911 -0.06605986 -0.08131714 0.03812596 Ba 6.61005185 23.11771884 9.93420444 0.06117113 0.00836797 0.04361143 Ba 13.29110424 19.81472826 6.57080783 -0.08914205 0.07664147 0.05660599 Ba 16.55241671 23.12333202 6.59795558 -0.00958936 0.02931319 0.08935628 Ba 16.53862369 19.86950729 9.87222916 0.05698061 0.03788895 0.05053295 Ba 13.19247579 23.06780150 9.89111800 0.09091999 0.08311032 0.02560610 Ba 19.89970672 19.79378263 6.58787554 -0.02863192 0.12003507 0.10132760 Ba 23.23137492 23.10017599 6.59172085 -0.13424965 0.02542184 0.02726322 Ba 23.19004476 19.89361115 9.94497525 -0.06800161 -0.07900987 0.02387315 Ba 19.87688021 23.18218095 9.96470907 -0.05328812 -0.09262606 -0.11717826 Ba 26.48222360 19.88305082 6.66346941 -0.18369737 -0.07949265 -0.05804977 Ba 29.84724776 23.19957030 6.72355613 0.17757947 -0.03960086 -0.10714474 Ba 29.83345315 19.91317760 9.89914980 0.13379000 -0.07472912 0.05053306 Ba 26.45805871 23.15312433 9.86752885 -0.25257144 -0.01598362 0.13776646 Ba 0.03778721 26.47681616 6.59151261 -0.16693116 -0.07241361 0.08240009 Ba 3.36604541 29.84711173 6.56051895 0.10526418 0.13993097 0.05831936 Ba 3.35897592 26.46491767 9.97614143 0.18624753 -0.19371263 -0.08634031 Ba 0.04656249 29.83715723 9.95874814 -0.14912030 0.12109936 -0.05180134 Ba 6.66920838 26.47665707 6.64496912 -0.02867407 -0.20737741 -0.00881199 Ba 9.87563894 29.76467920 6.66472587 0.06038546 0.21841515 -0.03864480 Ba 9.95273695 26.42403150 9.89881159 -0.04835313 -0.19071832 0.11532592 Ba 6.61025421 29.79565545 9.87300631 0.05335924 0.15184688 0.07189761 Ba 13.18828699 26.51596712 6.56602339 0.05246089 -0.33575977 0.11273820 Ba 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