108 Lattice="20.373479107722044 0.0 0.0 0.0 20.373479107722044 0.0 0.0 0.0 20.373479107722044" Properties=species:S:1:pos:R:3:forces:R:3 energy=-104.37874360879454 stress="-0.0002769053499401263 -5.210610468813147e-05 2.0740389538792097e-05 -5.210610468813147e-05 -0.00024882725890001186 -2.1846824960320156e-05 2.0740389538792097e-05 -2.1846824960320156e-05 -0.0002692744126755347" free_energy=-104.37874360879454 pbc="F F F" Ba 0.03764206 0.03808417 0.01999993 -0.10630865 -0.08282459 -0.06401639 Ba 3.34030042 3.32893312 0.04656172 0.17171364 0.22125737 -0.14447992 Ba 3.38674625 0.02153955 3.36418333 0.14852275 -0.15436668 0.18407430 Ba 0.00877975 3.42950076 3.45654605 -0.14366813 0.15749604 0.09751906 Ba 6.78189791 0.00106740 0.05480898 0.04062753 -0.07452205 -0.11906023 Ba 10.28038875 3.44189695 0.00027518 -0.05831045 0.07994985 -0.16676344 Ba 10.13700395 0.04620211 3.40648158 0.01842382 -0.13597068 0.13631381 Ba 6.85039594 3.43259610 3.34104510 -0.07649639 0.11969868 0.22071378 Ba 13.64900487 0.04286205 0.03563042 -0.14963544 -0.13600809 -0.12011496 Ba 16.95447059 3.41752094 0.04028701 0.13971958 0.11771057 -0.09548921 Ba 16.92682377 0.00721180 3.40201925 0.14237076 -0.09522210 0.10405047 Ba 13.52319786 3.46056569 3.36378249 -0.08704345 0.15514746 0.23127643 Ba 0.03696263 6.81070736 0.03806319 -0.08130708 -0.00122144 -0.07921261 Ba 3.41417199 10.18074800 0.01076346 0.11673298 -0.00888610 -0.12765266 Ba 3.46198820 6.87833091 3.43222502 0.11924814 -0.04789153 0.17839333 Ba 0.01804590 10.20190151 3.40625236 -0.10099927 -0.00260932 0.13698446 Ba 6.82029401 6.72660403 0.06666064 -0.02177801 0.06024309 -0.13938688 Ba 10.11865190 10.24517979 0.05958270 0.02211588 -0.07607550 -0.08487512 Ba 10.15384453 6.74359830 3.37004501 0.03850934 0.16035831 0.21756045 Ba 6.73444143 10.21129543 3.40211384 0.06818918 -0.01260619 0.22437848 Ba 13.65017386 6.82448070 0.01848095 -0.18194866 0.06099192 -0.12907277 Ba 17.03147576 10.19534568 0.02355803 0.08687000 -0.00108028 -0.15116513 Ba 17.00237424 6.90388648 3.41337415 0.11813566 -0.08501976 0.15584586 Ba 13.64069475 10.18937803 3.36306359 -0.31462112 -0.03877248 0.22303399 Ba 0.01219981 13.64548831 0.06753349 -0.12499616 -0.16725136 -0.14482598 Ba 3.33800226 16.97495752 0.05733357 0.14355393 0.14811526 -0.15975754 Ba 3.41734017 13.62685564 3.39889599 0.18559804 -0.21549031 0.22476494 Ba 0.04828901 16.94012969 3.37304472 -0.15549283 0.16122049 0.15451575 Ba 6.72938600 13.58999975 0.02819293 0.04529488 -0.10281224 -0.13136495 Ba 10.21827561 16.96786417 0.04933861 -0.04789289 0.11538537 -0.12451523 Ba 10.21547157 13.61619579 3.34217259 -0.06100497 -0.21120672 0.28214833 Ba 6.78487417 17.01315020 3.36276691 0.03065592 0.09260304 0.19996145 Ba 13.56328773 13.64315760 0.04640518 -0.06551460 -0.15864241 -0.17426058 Ba 17.00987736 17.03457357 0.07626109 0.04130488 0.02972603 -0.02522926 Ba 16.95882168 13.44970197 3.38413863 0.14924808 0.03356854 0.15285929 Ba 13.55224705 17.01647813 3.44383744 -0.05897345 0.11987372 0.11513041 Ba 0.00311369 0.03607906 6.75994472 -0.08502723 -0.09171990 0.04663368 Ba 3.38925883 3.41676826 6.76434804 0.21600916 0.20867391 0.03757342 Ba 3.44761805 0.03712125 10.13451894 0.08079914 -0.09651222 0.05514624 Ba 0.01950739 3.43860688 10.23325212 -0.12449516 0.09895871 -0.04586885 Ba 6.72376862 0.05588878 6.83218503 0.06739355 -0.08940065 -0.05375903 Ba 10.12472998 3.41977681 6.73764710 0.05251645 0.16130962 0.10562106 Ba 10.15440826 0.01245258 10.19945964 0.05512616 -0.13250387 -0.09701440 Ba 6.88080658 3.33421695 10.23870456 -0.10117783 0.30096729 -0.04775381 Ba 13.62175437 0.04773558 6.74486708 -0.20390714 -0.09872143 0.06988281 Ba 16.93037215 3.39735781 6.82245593 0.11239891 0.14232850 -0.01720340 Ba 16.94553728 0.02129117 10.26782375 0.07726951 -0.10208491 -0.04687376 Ba 13.52211657 3.38553102 10.25397254 -0.16077383 0.21208686 -0.11426339 Ba 0.01597644 6.85189518 6.81458913 -0.09027520 0.00097078 0.00454736 Ba 3.36137647 10.24923622 6.86309216 0.26228632 -0.06073299 -0.02871378 Ba 3.33007912 6.77431402 10.17343694 0.28222236 0.03989431 -0.03254491 Ba 0.03053210 10.30368508 10.13411794 -0.10853734 -0.07765962 0.02474034 Ba 6.82696569 6.76311457 6.77009986 -0.03006070 0.06705879 0.09146097 Ba 10.13259777 10.22404756 6.72419576 0.03039677 -0.06953942 0.03514734 Ba 10.10675306 6.76532203 10.24593662 0.06602331 0.07249263 -0.09288342 Ba 6.75945630 10.18795712 10.17213022 0.02533121 -0.04096067 -0.03888104 Ba 13.57707174 6.78812844 6.80607265 -0.26216408 0.02805189 0.01397109 Ba 16.95056528 10.20338265 6.78315738 0.11293385 -0.02477296 0.07407246 Ba 16.94227671 6.78649706 10.13059900 0.06553955 0.03700374 0.02381351 Ba 13.54002303 10.24130214 10.07851124 -0.18764633 -0.09319749 0.07235532 Ba 0.06024438 13.62394483 6.78411100 -0.14085790 -0.12905105 -0.00403189 Ba 3.37139364 17.02390490 6.82370618 0.17497488 0.10207186 -0.02530221 Ba 3.38344310 13.62884819 10.22192517 0.21495693 -0.20061500 -0.06411275 Ba 0.03521822 16.97529077 10.16780215 -0.13598959 0.10390146 -0.00759663 Ba 6.80694441 13.56634320 6.85001253 -0.01939021 -0.15919075 -0.08465651 Ba 10.23517827 16.92342808 6.79630313 -0.06449152 0.08150180 -0.00647083 Ba 10.11142776 13.58252637 10.18955252 0.05769916 -0.18282290 0.02118786 Ba 6.79951722 16.93828941 10.08927073 0.01934019 0.12749992 0.05718757 Ba 13.64974483 13.60385882 6.85621464 -0.26687303 -0.19156836 -0.06939937 Ba 16.91125065 17.03029514 6.83931980 0.12367522 0.07268794 -0.04112702 Ba 16.92857110 13.63266365 10.20596428 0.14503925 -0.17330432 -0.01366035 Ba 13.55506751 17.01885806 10.16604531 -0.18135430 0.10189754 0.04127358 Ba 0.04596506 0.02445638 13.60668014 -0.10718478 -0.10635998 -0.10441210 Ba 3.36024413 3.42604061 13.62382319 0.22621437 0.15420596 -0.22691573 Ba 3.42849990 0.05574216 16.97005968 0.07704944 -0.14052693 0.11130978 Ba 0.00851936 3.46223145 17.04362514 -0.11980764 0.08647460 0.08244019 Ba 6.88003251 0.03201453 13.59401377 -0.06913660 -0.12797038 -0.10832054 Ba 10.23658880 3.33683054 13.54134546 -0.09186285 0.32977009 -0.04347810 Ba 10.22622071 0.03672593 16.96554988 -0.03481520 -0.08922359 0.13041321 Ba 6.73497580 3.36952049 17.04338842 0.12355875 0.18095356 0.04576808 Ba 13.56319804 0.05619463 13.64468227 -0.09475228 -0.21572007 -0.15993254 Ba 16.95657962 3.39522258 13.55870295 0.17475883 0.15014760 -0.11903890 Ba 16.98043641 0.05962176 17.01750618 0.07633425 -0.07326112 0.05319847 Ba 13.64057501 3.38291752 16.95671661 -0.17690650 0.19155837 0.17709795 Ba 0.02087004 6.90383802 13.58411508 -0.12179482 -0.03833287 -0.15997136 Ba 3.38292874 10.22482540 13.61001733 0.17934320 -0.04594529 -0.24073108 Ba 3.44993081 6.73057166 16.98386360 0.12249761 0.07964212 0.11681186 Ba 0.05931868 10.14151661 16.91196444 -0.08787133 0.03395431 0.15038024 Ba 6.72352018 6.89680129 13.51606333 0.07444730 -0.09316468 -0.11837197 Ba 10.24944630 10.16989840 13.53512402 -0.06617004 0.02822749 -0.14602788 Ba 10.16137238 6.84459510 16.98198071 -0.06496379 -0.05869383 0.02717276 Ba 6.73568750 10.24495489 16.91534816 0.08116277 -0.03770557 0.09303542 Ba 13.64162428 6.82310454 13.64564969 -0.24139257 0.01847659 -0.28057457 Ba 17.02821134 10.18188910 13.55730092 0.06125742 0.01872871 -0.15371702 Ba 16.98773416 6.82583902 16.92279886 0.12923501 -0.01034627 0.12166492 Ba 13.57148068 10.11992920 17.02490663 -0.10597231 0.07467255 0.09505492 Ba 0.03965715 13.57397266 13.55362201 -0.17879023 -0.09693576 -0.06596767 Ba 3.34311937 16.97811807 13.54676870 0.19725180 0.17833954 -0.08407238 Ba 3.44217923 13.64667714 16.96617750 0.07357078 -0.11895410 0.15665574 Ba 0.01851250 17.02082422 17.00856822 -0.05196831 0.03447512 0.03827923 Ba 6.72556955 13.58231953 13.54547264 0.11931879 -0.14235232 -0.14926247 Ba 10.15203376 17.03854955 13.63756304 -0.01928546 0.06888865 -0.20559482 Ba 10.20471413 13.62376366 17.02466493 -0.04303605 -0.20844149 0.06205088 Ba 6.86651246 16.99064823 17.02191854 -0.04385972 0.08505594 0.06259511 Ba 13.58764105 13.60472904 13.61110033 -0.18399987 -0.21789238 -0.19445060 Ba 16.95568700 16.99890990 13.52443686 0.11510395 0.11281589 -0.06524996 Ba 17.04569990 13.58845023 17.01403783 0.07764535 -0.11366285 0.06997294 Ba 13.59750279 16.92418952 16.94265892 -0.07493321 0.13923744 0.13140893