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=-103.839459481443 stress="-0.00028618117943469165 1.4493319382253034e-05 5.7574515932936015e-06 1.4493319382253034e-05 -0.00034345238126419085 1.2569559030608881e-05 5.7574515932936015e-06 1.2569559030608881e-05 -0.00027616695618117953" free_energy=-103.839459481443 pbc="F F F" Ba 0.03989554 0.01429437 0.01911871 -0.06802802 -0.06173740 -0.06724251 Ba 3.38042672 3.42452711 0.00505126 0.13575673 0.12346503 -0.10463639 Ba 3.35048634 0.06290008 3.43396306 0.17810396 -0.17487771 0.08653105 Ba 0.02915173 3.35776826 3.46046952 -0.18037010 0.21360869 0.06781981 Ba 6.78173698 0.05297143 0.05747582 -0.02156543 -0.12270011 -0.08500724 Ba 10.10019952 3.36612721 0.00896829 0.05350925 0.20039554 -0.11905603 Ba 10.19879353 0.05027565 3.41904656 -0.01979662 -0.16149829 0.12100576 Ba 6.89263456 3.39480207 3.45207417 -0.09215176 0.25464713 0.14407873 Ba 13.56029965 0.06644343 0.00623741 -0.11106286 -0.12557205 -0.10337362 Ba 16.95091247 3.34814392 0.00297178 0.09954339 0.16918549 -0.10080442 Ba 17.04919024 0.00669866 3.33440528 0.08271965 -0.10877822 0.13899311 Ba 13.57681315 3.37496565 3.46399046 -0.11909402 0.22713840 0.10613905 Ba 0.04400951 6.86164722 0.01821943 -0.12115810 -0.04579595 -0.09589810 Ba 3.34089714 10.22458172 0.03344826 0.18707576 -0.00752518 -0.15581527 Ba 3.34791264 6.85280339 3.41493691 0.27886193 -0.06289358 0.20255035 Ba 0.05564139 10.13801074 3.42440000 -0.18446596 0.04104162 0.13210564 Ba 6.73005402 6.78258862 0.05967550 0.06708166 0.05712205 -0.05267671 Ba 10.23277470 10.19199830 0.05031637 -0.08971497 -0.00946353 -0.10102652 Ba 10.25705393 6.76801055 3.45530199 -0.08745718 0.06729634 0.16216113 Ba 6.75881830 10.25712955 3.36209613 0.10203217 -0.09945344 0.22948468 Ba 13.53864219 6.82975191 0.03257759 -0.10415537 -0.07280918 -0.13108226 Ba 16.98063698 10.18158840 0.03027730 0.07830756 0.00113668 -0.09688497 Ba 16.94305169 6.84177168 3.41349991 0.09489853 -0.04843132 0.16213849 Ba 13.52243384 10.14933237 3.37205480 -0.12660306 0.02763279 0.28083146 Ba 0.02786486 13.62949902 0.02907954 -0.12417695 -0.12294457 -0.10079687 Ba 3.43992230 16.94774197 0.05100065 0.09836331 0.12161344 -0.11200596 Ba 3.42095774 13.52841932 3.44586046 0.18513950 -0.08151768 0.15859441 Ba 0.04696093 16.97556993 3.38161194 -0.11512949 0.11509803 0.11815229 Ba 6.79278243 13.60396959 0.02911471 0.05582587 -0.14318665 -0.13131424 Ba 10.23853025 17.04303903 0.05167977 -0.04446422 0.08131126 -0.13404240 Ba 10.24909267 13.61101201 3.38519356 -0.05826843 -0.22327875 0.19000876 Ba 6.86789436 16.98460507 3.37361842 -0.06780968 0.10040877 0.16050007 Ba 13.62510526 13.65297867 0.05668063 -0.14888890 -0.20096166 -0.20744897 Ba 16.99900092 16.95703805 0.06552190 0.09334465 0.09107950 -0.08441912 Ba 16.95908125 13.59367567 3.38951677 0.15835575 -0.15350034 0.14728261 Ba 13.57598280 16.94246319 3.33539654 -0.09282310 0.20944956 0.24846131 Ba 0.00333974 0.05985112 6.80811046 -0.08871582 -0.12606972 0.04926758 Ba 3.43114613 3.41278892 6.73567553 0.21149805 0.22537470 0.09372720 Ba 3.43366228 0.05481906 10.22856700 0.12029034 -0.09466217 -0.04397528 Ba 0.00403423 3.40825365 10.15839903 -0.11009032 0.11553287 -0.00171725 Ba 6.77015171 0.06513958 6.74450038 0.02296364 -0.09958211 0.06955691 Ba 10.19966253 3.43313628 6.79445177 -0.04144410 0.16550293 0.06435239 Ba 10.14495353 0.00069295 10.11125426 0.02050203 -0.05450108 0.03143615 Ba 6.84626986 3.45792591 10.23708381 -0.01490449 0.16892136 -0.07920034 Ba 13.54734585 0.05155653 6.74532773 -0.09580637 -0.16037648 0.03973367 Ba 16.99379555 3.33546363 6.86145760 0.13284440 0.20255573 -0.08669409 Ba 16.99691391 0.04894777 10.10332915 0.08676489 -0.14539418 0.02405797 Ba 13.60653568 3.39647099 10.14393636 -0.24190565 0.13340951 0.07854853 Ba 0.04342283 6.82114182 6.84626453 -0.10672219 -0.01545895 -0.01202954 Ba 3.40133553 10.19842953 6.77832714 0.28906580 -0.03209666 0.10371347 Ba 3.39169381 6.73770860 10.17069075 0.23513912 0.09961474 -0.02931305 Ba 0.00859900 10.23580085 10.09620553 -0.06789740 -0.05197368 0.05996929 Ba 6.88608858 6.84899229 6.81524733 -0.06717655 0.01734011 0.00211601 Ba 10.14393041 10.23499522 6.81878549 0.05765585 -0.06471635 -0.01981055 Ba 10.23709214 6.73438180 10.18776614 -0.06625773 0.09346394 0.02118191 Ba 6.84460919 10.22654768 10.19806494 -0.05947400 -0.10276733 -0.05582991 Ba 13.60843487 6.76282427 6.92544479 -0.17620793 0.09400425 -0.08452198 Ba 16.94194262 10.25150174 6.78248359 0.07571954 -0.07430397 0.04075730 Ba 16.97913382 6.72936649 10.25346926 0.08770233 0.11224735 -0.01993585 Ba 13.56677826 10.23441864 10.15626139 -0.15197149 -0.07693765 0.02412363 Ba 0.06664967 13.55786672 6.76933551 -0.15682904 -0.09285778 0.03071858 Ba 3.35229542 16.93498067 6.82710084 0.21368499 0.12820911 -0.03257237 Ba 3.44312994 13.64303025 10.18471114 0.11818459 -0.27397830 -0.08327819 Ba 0.00292535 17.04541258 10.19405787 -0.10875846 0.06353430 -0.03335361 Ba 6.91751329 13.61240498 6.81206905 -0.09413265 -0.21191898 0.00835762 Ba 10.09767221 16.97216445 6.76347235 0.06981544 0.09746517 0.07974656 Ba 10.22953519 13.53317751 10.23916672 -0.03530457 -0.09984083 -0.02775302 Ba 6.74394521 16.92391479 10.25046689 0.09506411 0.12714578 -0.06426629 Ba 13.62961092 13.64052157 6.79874589 -0.26006826 -0.21034284 -0.00730742 Ba 17.02953715 16.92463248 6.85438449 0.08403583 0.12707669 -0.04370195 Ba 16.99419267 13.62378032 10.18093224 0.11975209 -0.17860309 0.02859386 Ba 13.56854840 16.95980650 10.16467728 -0.13963918 0.12410446 0.00300734 Ba 0.00093173 0.05920047 13.65019025 -0.10407041 -0.12625926 -0.14140456 Ba 3.37834115 3.43468944 13.59330799 0.19469189 0.12332362 -0.19579367 Ba 3.39969645 0.05004694 17.03320253 0.13038960 -0.13259032 0.09010313 Ba 0.06200037 3.37367230 16.97655685 -0.14243057 0.12882223 0.15817944 Ba 6.82782735 0.06188610 13.57054005 -0.03063322 -0.13403877 -0.13200112 Ba 10.16047716 3.40884927 13.64528564 0.03998833 0.20251274 -0.25186326 Ba 10.13793739 0.04227278 16.92608618 0.01700184 -0.10223322 0.11649176 Ba 6.73511298 3.44036705 16.92817271 0.04787950 0.11510557 0.15016915 Ba 13.65259472 0.02981106 13.56760276 -0.21191167 -0.16164484 -0.17581489 Ba 16.97747365 3.34157470 13.57389031 0.15681662 0.17595469 -0.12524760 Ba 16.94066768 0.03247500 16.96126052 0.08835869 -0.08564337 0.09300317 Ba 13.60488807 3.38733755 16.92580701 -0.15689869 0.17449597 0.16767696 Ba 0.03468359 6.73366231 13.61544929 -0.12821778 0.09670084 -0.16688200 Ba 3.34547739 10.21968477 13.52595530 0.17839468 -0.06106059 -0.16857081 Ba 3.41358207 6.77971373 17.00092716 0.09252937 0.04291670 0.12127816 Ba 0.05306321 10.18121260 17.02757115 -0.08917194 -0.01483986 0.05891140 Ba 6.73227976 6.81846230 13.61569538 0.04327094 0.01013561 -0.27998180 Ba 10.08435768 10.12898283 13.57866989 0.07992503 0.01410829 -0.17653325 Ba 10.12633648 6.83561230 17.00127047 0.03484925 -0.01591175 0.09048746 Ba 6.73706660 10.11698286 16.92264179 0.00414947 0.07989400 0.10509336 Ba 13.55963418 6.83560243 13.60744396 -0.16705454 -0.00164613 -0.21941278 Ba 16.99991145 10.25117097 13.65417111 0.11908894 -0.05101472 -0.23434570 Ba 16.99752438 6.82114378 16.93635331 0.10572588 -0.03696013 0.08714414 Ba 13.65557572 10.15173302 16.96521589 -0.20329564 0.02562932 0.12351049 Ba 0.00281793 13.59664660 13.54684361 -0.15642085 -0.13462882 -0.09284369 Ba 3.35311837 16.93255632 13.53921733 0.15182762 0.17432210 -0.03094456 Ba 3.37518419 13.59750311 17.02071437 0.16016079 -0.12192020 0.10830534 Ba 0.03519794 17.01951571 17.01832004 -0.05415774 0.04629954 0.03853896 Ba 6.73554395 13.56909483 13.52094350 0.09174214 -0.15230353 -0.04283020 Ba 10.20792274 17.05140923 13.59107515 -0.01893704 0.04879800 -0.11616156 Ba 10.19411500 13.53980879 16.98687565 -0.03613430 -0.14376842 0.05149630 Ba 6.84187914 16.98912155 17.03819256 -0.01773778 0.04996066 0.03208074 Ba 13.61094053 13.55540359 13.57445494 -0.20571903 -0.13589258 -0.13280495 Ba 17.04400591 16.98115175 13.60846364 0.06868433 0.10901118 -0.11775095 Ba 17.04093576 13.62340270 16.97339564 0.10695897 -0.10955998 0.12800108 Ba 13.63056001 16.92486123 17.04357782 -0.11875496 0.10009992 0.07970393