500 Lattice="33.07637446824433 0.0 0.0 0.0 33.07637446824433 0.0 0.0 0.0 33.07637446824433" Properties=species:S:1:pos:R:3:forces:R:3 energy=-618.8936882038328 stress="-0.00023111231429823547 9.127163271422873e-06 -2.2655729823675976e-05 9.127163271422873e-06 -0.00021891202865499408 9.678670202520911e-06 -2.2655729823675976e-05 9.678670202520911e-06 -0.0002195376508160706" free_energy=-618.8936882038328 pbc="F F F" Ba 0.00400168 0.02409194 0.06083423 -0.14119239 -0.16086306 -0.16452197 Ba 3.25456158 3.30468561 0.05627393 0.18947317 0.16533929 -0.31726930 Ba 3.24992933 0.02399780 3.33674909 0.22109624 -0.33568504 0.13573683 Ba 0.06507213 3.24229864 3.28349733 -0.32971186 0.25399236 0.20097909 Ba 6.53789722 0.02513116 0.01355479 0.01926770 -0.21046934 -0.18508399 Ba 9.87178296 3.26489595 0.05570104 0.09726705 0.18162556 -0.24993359 Ba 9.95096848 0.04568023 3.25519657 0.02852431 -0.25096380 0.19213275 Ba 6.56480480 3.25592018 3.24744965 0.08956294 0.28518800 0.29599429 Ba 13.32079702 0.01195498 0.01648464 -0.03070602 -0.15745130 -0.16064668 Ba 16.57887199 3.26918407 0.03140729 -0.02303358 0.26559578 -0.22554229 Ba 16.60089898 0.04490486 3.32025114 -0.08615988 -0.26405601 0.16952233 Ba 13.22621436 3.31806960 3.32565327 0.01887237 0.21466741 0.17168658 Ba 19.83115926 0.02203060 0.00147357 -0.01173853 -0.23065730 -0.18130026 Ba 23.04281883 3.24269501 0.00090732 0.08971827 0.24193842 -0.21375082 Ba 23.16361247 0.05497725 3.26695494 -0.01131487 -0.22022047 0.23900111 Ba 19.78564330 3.29151052 3.31993490 0.01635024 0.29079333 0.23140062 Ba 26.49551634 0.03638539 0.00784600 -0.11079373 -0.18294548 -0.19869419 Ba 29.78838038 3.35959601 0.03986437 0.20055872 0.12282745 -0.22981452 Ba 29.83078075 0.04763491 3.28102886 0.17338599 -0.19244605 0.15000358 Ba 26.51979305 3.34005973 3.26907993 -0.25984382 0.14281363 0.23740582 Ba 0.01626290 6.56978821 0.00229258 -0.17807054 0.04588743 -0.16695117 Ba 3.36549282 9.88547181 0.00472270 0.11560376 0.03245964 -0.21973381 Ba 3.31678814 6.64246921 3.31011870 0.22932674 0.00132255 0.19612317 Ba 0.06256867 9.86113036 3.30737397 -0.20116280 0.09786493 0.12912675 Ba 6.65856232 6.54483145 0.02134501 -0.01713012 0.06763089 -0.18927297 Ba 9.91889871 9.89839223 0.02683648 -0.01521861 0.06565593 -0.14983327 Ba 9.93060246 6.66585667 3.28082793 -0.00406588 -0.04536551 0.29420877 Ba 6.58136049 9.91975837 3.31124458 0.04452833 0.05648749 0.23168570 Ba 13.25374080 6.62997706 0.03002111 -0.01441902 -0.02575102 -0.18491379 Ba 16.57583867 9.87997647 0.03898253 -0.03768342 0.08127625 -0.19220641 Ba 16.56185454 6.68096234 3.29216831 -0.00241505 -0.10414912 0.26994057 Ba 13.26926109 9.88402446 3.36578061 -0.04004090 0.11904046 0.19324002 Ba 19.93677328 6.64675918 0.05470376 -0.03406117 -0.00111119 -0.18601873 Ba 23.16897793 9.97880501 0.06175288 -0.04736154 -0.06558028 -0.19212825 Ba 23.18738388 6.56147413 3.36588509 -0.07616028 0.06926490 0.12046701 Ba 19.83617501 9.88099784 3.31774597 0.02291410 0.08173538 0.25267066 Ba 26.46417930 6.67549888 0.03837744 -0.20477403 -0.04483074 -0.20939153 Ba 29.74878559 9.87703071 0.01622829 0.17989548 0.00735222 -0.17323052 Ba 29.83211684 6.60781180 3.35889370 0.19218596 0.06524447 0.10619344 Ba 26.41067818 9.96648572 3.28846291 -0.16583095 -0.08015059 0.24550606 Ba 0.01713085 13.27246761 0.06397960 -0.13152491 -0.01923552 -0.14306957 Ba 3.35579329 16.58589255 0.00296625 0.10804663 -0.01736614 -0.22404015 Ba 3.35903686 13.28645366 3.30785774 0.16247487 -0.08087545 0.23992202 Ba 0.04801859 16.58918623 3.35542074 -0.22401194 -0.03126207 0.10433817 Ba 6.56595391 13.29220007 0.00407373 0.08516149 -0.06062027 -0.18666465 Ba 9.91507926 16.54114685 0.00326095 -0.05913826 0.05697638 -0.17416942 Ba 9.85030434 13.29444150 3.31350165 0.03696258 -0.09513002 0.23792049 Ba 6.58065951 16.51792132 3.35490703 0.06548419 0.09415742 0.24167576 Ba 13.16982047 13.24300878 0.02554107 0.04441153 -0.07416578 -0.16498065 Ba 16.48820903 16.59780471 0.06127201 0.07836020 -0.06735868 -0.19027620 Ba 16.53849132 13.31914738 3.24699600 -0.02942424 -0.09958022 0.30662330 Ba 13.17185358 16.49443809 3.27380246 0.08145672 0.04170654 0.34727316 Ba 19.88627779 13.19350655 0.00999257 -0.05877169 0.04844015 -0.19069127 Ba 23.15190374 16.59878636 0.04809245 -0.03545465 -0.06078503 -0.15946127 Ba 23.09388708 13.21483679 3.32769434 0.01579519 0.06278771 0.26269785 Ba 19.88262804 16.47580599 3.30893464 0.00090511 0.12891316 0.25749008 Ba 26.43933605 13.20820550 0.06457589 -0.14506876 0.08587847 -0.25311513 Ba 29.81819294 16.56835645 0.03675039 0.14058970 -0.04530204 -0.18654050 Ba 29.72327985 13.16520108 3.25863780 0.24882522 0.04162568 0.20307902 Ba 26.50301365 16.55974777 3.32147767 -0.31533972 -0.07506510 0.24611363 Ba 0.01382279 19.82671083 0.02493342 -0.18525656 0.01748006 -0.19160151 Ba 3.31376718 23.18784767 0.01798293 0.12095883 -0.00374847 -0.22901178 Ba 3.24396006 19.85251033 3.27044909 0.29642728 0.01760302 0.32024842 Ba 0.02513531 23.17136043 3.31283193 -0.20404768 -0.06216832 0.16287499 Ba 6.56477962 19.90512467 0.05137252 0.09717962 -0.05570417 -0.14634248 Ba 9.88439226 23.12907940 0.02766666 0.06882881 -0.08012089 -0.17548611 Ba 9.96115971 19.82968076 3.34013393 -0.09511357 -0.03269951 0.13580455 Ba 6.56355809 23.18408329 3.32580986 0.10412475 -0.07780843 0.28101033 Ba 13.28656163 19.77876144 0.00110649 -0.05490619 0.06913763 -0.16722920 Ba 16.53626019 23.19065519 0.02165978 -0.02153483 -0.06017202 -0.20371350 Ba 16.60158554 19.89771607 3.33742776 -0.06734482 -0.11407597 0.21403062 Ba 13.19764893 23.06732372 3.24332662 0.05851214 0.05312191 0.25725184 Ba 19.81079823 19.83628027 0.04163589 0.04443555 0.02076801 -0.15639686 Ba 23.14779952 23.20766096 0.04709486 -0.06158563 -0.07503385 -0.19998924 Ba 23.20220101 19.90382377 3.34620519 -0.16868513 -0.07756634 0.25249815 Ba 19.78675496 23.18197173 3.30285053 0.08621468 -0.07129683 0.19833674 Ba 26.41102344 19.80715744 0.00178795 -0.10958520 0.06964990 -0.21635399 Ba 29.77649439 23.14952911 0.01055374 0.12693341 -0.04474909 -0.12855602 Ba 29.71119175 19.78855009 3.28555483 0.22107321 0.06660082 0.17171350 Ba 26.40384116 23.17507996 3.35984126 -0.12725644 -0.03505139 0.13236297 Ba 0.01524777 26.48298227 0.06488945 -0.19462180 -0.14106975 -0.21254039 Ba 3.26796617 29.78507265 0.00471858 0.18816728 0.15000321 -0.19581515 Ba 3.35399670 26.48318437 3.36607530 0.15517122 -0.19779092 0.13584402 Ba 0.02530107 29.75964299 3.26344967 -0.20316024 0.20462925 0.17984069 Ba 6.71223333 26.39577667 0.06252401 -0.06747707 -0.06308342 -0.25794092 Ba 10.00769099 29.73597217 0.05819409 -0.06044644 0.21888385 -0.21637581 Ba 9.98375065 26.49627419 3.26826232 0.01369439 -0.28397755 0.34817488 Ba 6.63164813 29.71339745 3.29496400 0.01370634 0.24819990 0.10795375 Ba 13.21587899 26.47232824 0.03603421 0.05267192 -0.18737062 -0.24561238 Ba 16.63818504 29.75808520 0.05769383 -0.07618869 0.18578412 -0.21161768 Ba 16.51235999 26.44612581 3.30470279 -0.01162626 -0.17470330 0.28085632 Ba 13.28749588 29.82437997 3.25401483 0.01562268 0.18740098 0.25255504 Ba 19.79486029 26.49723442 0.00250914 0.06888102 -0.18883150 -0.21058179 Ba 23.16063734 29.81231441 0.01087016 0.02032321 0.12810025 -0.15777559 Ba 23.13451331 26.44782892 3.29829135 -0.04446589 -0.16585573 0.17235129 Ba 19.88187325 29.83342056 3.24822815 -0.04344085 0.16740694 0.26081111 Ba 26.47739391 26.45159401 0.05032447 -0.14987037 -0.10476424 -0.26081212 Ba 29.81610806 29.77300851 0.04478845 0.09531813 0.12821611 -0.13366209 Ba 29.78819474 26.51681194 3.26854834 0.25800766 -0.19800287 0.19253900 Ba 26.50638535 29.76403663 3.35834108 -0.16469988 0.27167291 0.08852069 Ba 0.04245985 0.02950265 6.59916583 -0.20386297 -0.16505148 0.08459027 Ba 3.32289494 3.31931553 6.57147232 0.20429411 0.26147908 0.12976017 Ba 3.36060046 0.03032493 9.87292876 0.11038743 -0.19879200 0.01036967 Ba 0.00386683 3.35631858 9.97640959 -0.19006345 0.14805640 -0.06926500 Ba 6.67848029 0.05043632 6.54137787 -0.00518138 -0.19384100 0.07049899 Ba 9.92578964 3.27729847 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Ba 3.36778708 6.59105540 29.72522462 0.10023547 0.05492471 0.19775781 Ba 0.03104547 9.95385544 29.74845725 -0.19696630 -0.07119917 0.18992167 Ba 6.66857722 6.62297251 26.41625029 -0.04599877 0.05019131 -0.16649912 Ba 9.91252869 9.88023807 26.40159508 0.04744272 0.02243090 -0.13618119 Ba 9.91670721 6.62200583 29.79830088 0.02132466 0.00328404 0.14118346 Ba 6.61282837 9.93218164 29.74529025 0.03744587 -0.01887759 0.15162841 Ba 13.21697645 6.56310446 26.44725339 0.07670654 0.08125746 -0.20455019 Ba 16.57802551 10.00073670 26.41529462 -0.04789391 -0.09042485 -0.16702756 Ba 16.58740897 6.70959002 29.80794901 -0.07750390 -0.04335419 0.13574015 Ba 13.19615741 9.98782492 29.71416620 0.06750368 -0.06315278 0.14586933 Ba 19.79059941 6.59717490 26.52310921 0.06928898 0.08705013 -0.34563421 Ba 23.15350935 9.98026933 26.46834242 -0.07074621 -0.11002684 -0.26814006 Ba 23.05863493 6.59877348 29.70641102 0.02199214 0.06894108 0.17657473 Ba 19.83056858 9.94408313 29.77979059 -0.00668170 0.01503937 0.17433964 Ba 26.45207657 6.62122478 26.41341628 -0.23650860 -0.01307179 -0.15622862 Ba 29.81599005 9.87191610 26.43333538 0.18590238 0.09262107 -0.12598297 Ba 29.77047153 6.67278166 29.72548459 0.17612630 -0.04969198 0.17491238 Ba 26.43490812 9.80637202 29.81136259 -0.13071858 0.09610910 0.16634396 Ba 0.05395186 13.20689749 26.46611060 -0.26558336 0.08242179 -0.15577536 Ba 3.35448735 16.57522758 26.46886991 0.19159835 -0.08498708 -0.18817295 Ba 3.30993988 13.19167602 29.74964144 0.20766337 0.08584314 0.22396748 Ba 0.05959981 16.55348168 29.81324697 -0.16668047 -0.04710544 0.15399176 Ba 6.69829936 13.23723496 26.45603401 -0.04013436 0.04017330 -0.20951671 Ba 9.99714675 16.60795136 26.40437538 -0.02997039 -0.06210295 -0.08165150 Ba 9.92178723 13.17271427 29.74956143 -0.01866355 0.08140254 0.15201172 Ba 6.63196245 16.55846798 29.74799377 0.06057554 -0.04372892 0.15494594 Ba 13.17459654 13.20242851 26.44383539 0.06736410 0.08799665 -0.24641990 Ba 16.52296618 16.59541377 26.49980875 0.03285898 -0.08634845 -0.34974043 Ba 16.56755196 13.31044793 29.73017389 -0.03942658 -0.07230846 0.15835275 Ba 13.23888982 16.51031330 29.81330138 -0.06408350 0.04415920 0.12990185 Ba 19.87252285 13.18450256 26.47159221 -0.00796868 0.13014273 -0.27062665 Ba 23.21528275 16.58907317 26.49814127 -0.16579630 -0.07956920 -0.23015143 Ba 23.12004213 13.16871495 29.78525990 0.04841778 0.04562268 0.17136622 Ba 19.88098103 16.48037702 29.82199629 0.04202009 0.05650182 0.10614538 Ba 26.46832933 13.22289040 26.49006211 -0.13342830 -0.02608390 -0.13659494 Ba 29.81497399 16.56232955 26.47981923 0.17024440 -0.01789844 -0.12030870 Ba 29.82966231 13.25817382 29.83481847 0.07396484 -0.03324635 0.10137544 Ba 26.41498283 16.59112620 29.78675001 -0.07582568 -0.08239377 0.22182607 Ba 0.02245800 19.78211931 26.49491475 -0.22970352 0.06531926 -0.09411851 Ba 3.28723955 23.20659608 26.48930089 0.24974450 -0.11683198 -0.21238739 Ba 3.31433609 19.82020691 29.75700164 0.17984248 0.05676292 0.20484007 Ba 0.05216476 23.21224652 29.82785634 -0.18312085 -0.07249646 0.14319742 Ba 6.61683009 19.80492478 26.39979801 0.07204529 0.12322532 -0.13248995 Ba 9.90793342 23.20056265 26.41029010 -0.00564583 -0.17043447 -0.16918022 Ba 9.87117672 19.90342464 29.82927166 0.06131540 -0.04875646 0.07492640 Ba 6.61238288 23.14792266 29.79574214 0.00194621 -0.05788499 0.13017406 Ba 13.26837173 19.83467617 26.41907932 -0.03347973 0.06332766 -0.09561506 Ba 16.55552344 23.12137387 26.41692222 0.00431178 0.01931738 -0.15018132 Ba 16.62187204 19.79234718 29.77027083 -0.04909730 0.07985280 0.16728367 Ba 13.18620306 23.16651404 29.81835389 0.05077454 -0.09407368 0.10390141 Ba 19.84289391 19.85448567 26.40950446 0.01939515 -0.02328298 -0.20641966 Ba 23.16368848 23.18106889 26.50431517 -0.05993044 -0.11399009 -0.31203306 Ba 23.18823713 19.86186032 29.75580441 -0.13327217 -0.01232412 0.18782507 Ba 19.90894175 23.17823979 29.71296033 -0.13066559 -0.06028731 0.17942370 Ba 26.48358998 19.83063028 26.52158248 -0.19323701 -0.00271878 -0.32712721 Ba 29.70465925 23.11461374 26.46208539 0.26568807 0.02392477 -0.16942532 Ba 29.79823909 19.90044406 29.81100852 0.18373711 -0.05973266 0.16499930 Ba 26.47637898 23.05498873 29.75794739 -0.16758237 0.08781861 0.26500716 Ba 0.04329522 26.49660639 26.48238769 -0.29765740 -0.17403512 -0.17691193 Ba 3.37077257 29.71917401 26.45395044 0.11178807 0.29563082 -0.17842947 Ba 3.32771326 26.43126421 29.75778482 0.18821043 -0.10828510 0.28192449 Ba 0.06471988 29.70794841 29.75241545 -0.11903503 0.14649022 0.13541762 Ba 6.63076243 26.43211097 26.43980709 0.03743325 -0.16716574 -0.24294102 Ba 9.88131261 29.81181557 26.51449320 0.03788871 0.17171503 -0.24593927 Ba 9.85967381 26.42976417 29.70364949 0.03858199 -0.09511468 0.24543383 Ba 6.56391125 29.79627794 29.71138949 0.03638511 0.15378845 0.21056761 Ba 13.22095295 26.44317917 26.47135959 0.03849218 -0.16424417 -0.21591948 Ba 16.59662034 29.79385827 26.49949257 -0.05264141 0.20170852 -0.17202857 Ba 16.44101495 26.49180083 29.79976523 0.06826911 -0.22769103 0.16422577 Ba 13.21825992 29.80456344 29.70909131 -0.02561597 0.15574533 0.16985911 Ba 19.89251891 26.52404415 26.47784105 -0.06115519 -0.28590026 -0.20463796 Ba 23.20148637 29.79910885 26.48249318 -0.04730433 0.18752016 -0.13263671 Ba 23.09036017 26.40636930 29.75350901 0.10098923 -0.06388313 0.24496173 Ba 19.79689851 29.71968087 29.83252650 0.03986462 0.16899314 0.16696037 Ba 26.47953466 26.41243520 26.50214664 -0.17006568 -0.07377478 -0.13085736 Ba 29.82126283 29.81830782 26.43518683 0.15052261 0.12275342 -0.06543388 Ba 29.82286501 26.41887146 29.79572594 0.13519622 -0.07685159 0.14840209 Ba 26.46164987 29.83081215 29.81520174 -0.08538199 0.10421947 0.14722097