108 Lattice="20.440851946868225 0.0 0.0 0.0 20.440851946868225 0.0 0.0 0.0 20.440851946868225" Properties=species:S:1:pos:R:3:forces:R:3 energy=-99.79130301018297 stress="-0.22425670712236045 0.3261305561435719 -0.13478683809192749 0.3261305561435719 -0.3859692426505461 0.5451018680448456 -0.13478683809192749 0.5451018680448456 -0.3497229872265526" pbc="F F F" Ba 0.03390532 0.00728927 -0.03145153 -0.05009915 -0.04030432 -0.04026737 Ba 3.38797510 3.46033951 -0.00566786 0.15032988 0.07029120 -0.13085171 Ba 3.41528896 0.06202517 3.40465189 0.12920483 -0.12540624 0.09826431 Ba 0.04276113 3.42036356 3.45171225 -0.13368974 0.12111195 0.10784211 Ba 6.83046087 -0.04981622 -0.03721200 -0.02548917 -0.06499316 -0.07080748 Ba 10.18993349 3.36880270 0.01246111 0.03044039 0.15740251 -0.14557684 Ba 10.26102001 -0.01831991 3.34141900 -0.04645891 -0.10181829 0.19541600 Ba 6.87991786 3.40482239 3.36708616 -0.02765892 0.14316215 0.21538810 Ba 13.64939936 -0.05571914 -0.04825348 -0.08599361 -0.06201145 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0.07409063 0.10137449 Ba 13.60812257 10.19795672 3.46793562 -0.15720562 0.01663148 0.14229107 Ba -0.01358176 13.57725158 0.05524966 -0.12676107 -0.09955706 -0.13649935 Ba 3.33907732 16.97299080 0.02724158 0.09966409 0.13499136 -0.15117116 Ba 3.36219325 13.65739871 3.33911516 0.22832934 -0.24336183 0.21649307 Ba -0.02837598 17.01982934 3.42410008 -0.13714370 0.10652999 0.09665036 Ba 6.84689531 13.65142033 -0.04167754 -0.03091542 -0.15496735 -0.09454833 Ba 10.26555177 16.97322014 -0.00822683 -0.03245531 0.12061381 -0.08537130 Ba 10.16704787 13.66392767 3.40299230 -0.00710129 -0.21595187 0.18327134 Ba 6.74093892 17.09341260 3.37171024 0.08470024 0.07099023 0.15919267 Ba 13.64822877 13.65412937 -0.05846113 -0.09922211 -0.16021811 -0.09288770 Ba 17.07088075 17.01237585 0.03147952 0.05330859 0.06431659 -0.05001889 Ba 17.06853859 13.60478156 3.39245738 0.10680601 -0.09096901 0.14691476 Ba 13.61509300 16.97956528 3.41590409 -0.08376175 0.14881496 0.10501632 Ba 0.03071253 0.06263944 6.80601141 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10.16600076 0.12976376 0.06372857 0.03535727 Ba 0.02106598 10.26646996 10.18920801 -0.10171209 -0.09096774 0.04139318 Ba 6.78401148 6.81119114 6.73747880 0.08535766 0.06323320 0.07897706 Ba 10.28624870 10.24750382 6.87768156 -0.09173017 -0.05201433 -0.05528029 Ba 10.25789308 6.87196422 10.18120382 -0.09255977 -0.00558956 0.05922639 Ba 6.84705145 10.16971108 10.25690477 0.02589800 -0.00794658 -0.06490699 Ba 13.65289568 6.79997325 6.87192314 -0.16868101 0.05634670 -0.02518938 Ba 17.09708457 10.24547770 6.80474549 0.03633384 -0.03303132 0.01100398 Ba 17.09722585 6.88471668 10.21670421 0.06200038 -0.01664236 -0.01602931 Ba 13.61597929 10.18499202 10.24388352 -0.13070958 0.04731098 -0.00716717 Ba 0.04608874 13.61090969 6.87398141 -0.14926190 -0.10097845 -0.05138418 Ba 3.38050080 17.01426001 6.74141369 0.17489622 0.09644945 0.08679662 Ba 3.44605845 13.57401843 10.17375319 0.17375693 -0.08149121 0.05516893 Ba 0.04224124 17.06737604 10.23725345 -0.08276196 0.05090937 -0.02006429 Ba 6.81894274 13.56718814 6.86064510 -0.00044574 -0.13212200 -0.05630229 Ba 10.27182910 16.97130673 6.84393370 -0.07045774 0.12680729 -0.01998499 Ba 10.18596829 13.69310402 10.17314106 0.04253900 -0.25130712 0.07455024 Ba 6.87432592 17.00614564 10.25199651 -0.06982380 0.08923929 -0.04894576 Ba 13.63391411 13.66755112 6.79355204 -0.13951464 -0.22332269 0.03768696 Ba 17.07247227 17.07493551 6.82729537 0.06992220 0.06774091 -0.00963894 Ba 16.97295849 13.62046027 10.18229081 0.11439278 -0.15530956 0.04126238 Ba 13.69474419 17.02317872 10.27254379 -0.19209476 0.11729301 -0.02333719 Ba -0.01120348 -0.03282271 13.58504967 -0.09280984 -0.10106304 -0.05789164 Ba 3.43635454 3.35244400 13.62381626 0.15058740 0.24396330 -0.13977304 Ba 3.41090687 0.06192618 17.07960268 0.06541086 -0.12159492 0.09643080 Ba -0.05865105 3.38744408 17.02431456 -0.08597559 0.08457801 0.08841249 Ba 6.82409215 -0.05391779 13.65364652 0.03186992 -0.10783589 -0.14447396 Ba 10.20984153 3.42123445 13.60850757 -0.03743750 0.20105290 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