4000 Lattice="65.45912206566292 0.0 0.0 0.0 65.45912206566292 0.0 0.0 0.0 65.45912206566292" Properties=species:S:1:pos:R:3:forces:R:3 energy=-5498.582881322618 stress="-24.82616452626494 1.6675284173456895 -0.9412464213466194 1.6675284173456895 -23.889820643021267 -0.21326550926642085 -0.9412464213466194 -0.21326550926642085 -24.283215640133406" pbc="F F F" Ba -0.01650845 0.03718660 0.02414230 -0.17938841 -0.16729644 -0.16343215 Ba 3.26379159 3.21471162 -0.06356969 0.14192005 0.21977106 -0.30398985 Ba 3.25281913 0.01048559 3.21403359 0.12547171 -0.31326582 0.24884977 Ba 0.00891652 3.30409922 3.23281351 -0.27935349 0.13483558 0.16892220 Ba 6.62863973 0.04307555 0.05851376 -0.04779090 -0.25575341 -0.27608952 Ba 9.76255591 3.29540173 0.06186785 0.04258078 0.19628725 -0.28974576 Ba 9.76452360 0.01341711 3.25306261 0.07223027 -0.26910927 0.22593942 Ba 6.47253284 3.21650422 3.32955316 0.05385602 0.34163980 0.16681399 Ba 13.00236726 -0.05374402 -0.03436651 0.04749885 -0.13627435 -0.15469196 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62.16269305 13.09275722 0.10879446 0.30281249 -0.01370019 Ba 3.29835583 58.97763436 16.39230135 0.11450054 -0.29362907 -0.03964190 Ba -0.03615895 62.16170902 16.31276379 -0.17212343 0.20835131 0.07271482 Ba 6.55541772 58.93653002 13.13957392 0.08204770 -0.26529715 -0.10591534 Ba 9.82062982 62.19241201 13.15456100 0.00299219 0.18987369 -0.08470249 Ba 9.76933243 58.91477267 16.43972602 0.06546241 -0.26781905 -0.09918049 Ba 6.53333448 62.21661625 16.38907585 0.02835635 0.27631846 -0.00057094 Ba 13.03513020 58.87308090 13.12828396 0.03834252 -0.13988138 -0.02524238 Ba 16.40225583 62.13764047 13.08966293 -0.09935337 0.24358046 0.04013134 Ba 16.34760996 58.97383541 16.39463120 -0.11646246 -0.34275984 -0.04650229 Ba 13.02422090 62.17530689 16.40076299 0.06644682 0.22514413 -0.06781986 Ba 19.59339007 58.88349267 13.15599501 0.06356881 -0.19318363 -0.09755183 Ba 22.95778046 62.13034505 13.05237114 -0.06134716 0.22485959 0.03903476 Ba 22.89687875 58.90815057 16.33469202 0.07598899 -0.21222817 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26.14114122 0.01739327 -0.08024823 0.03326033 Ba 29.42105841 52.30890607 29.37736546 0.03911013 0.08583573 0.03204031 Ba 26.16596010 55.69765254 29.51158874 -0.06565752 -0.15746878 -0.04343497 Ba 32.72664614 52.38227579 26.15005740 0.01516978 -0.07529921 0.01757998 Ba 35.95154163 55.62571350 26.14986840 0.09916631 -0.01086127 0.02674381 Ba 35.98759683 52.42486413 29.39834648 0.04470318 -0.10981818 0.05342234 Ba 32.70497118 55.56102957 29.39808700 -0.00503135 0.07001386 0.05751530 Ba 39.34030768 52.33877992 26.18029139 -0.08355235 0.07465479 0.00488770 Ba 42.52820804 55.68498360 26.21448827 0.04569999 -0.16030108 -0.07224767 Ba 42.50491176 52.36724126 29.50275844 0.03514665 -0.01558022 -0.11406487 Ba 39.26494181 55.69519017 29.46563538 -0.06621242 -0.13585549 -0.09821957 Ba 45.82992343 52.40043338 26.22326171 -0.08940863 -0.02475745 -0.06052234 Ba 49.05145493 55.65596099 26.12145830 0.09845176 -0.06116230 0.07510541 Ba 49.10454771 52.42366881 29.33402332 -0.01245362 -0.06174858 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26.21734410 0.05725756 -0.25956948 -0.13110817 Ba 9.78508240 62.24893229 26.25592369 0.03322558 0.17326520 -0.06606226 Ba 9.77358486 58.93924791 29.43517415 0.07829289 -0.21458534 0.10633237 Ba 6.51602217 62.23148259 29.51321795 0.03570616 0.23354747 -0.07927361 Ba 13.04672840 58.90111870 26.24542166 0.06752404 -0.16724327 -0.08414372 Ba 16.40213988 62.20640270 26.23535634 -0.07298027 0.20435582 -0.04807499 Ba 16.34745163 58.89123751 29.41009897 0.04550522 -0.25071523 0.05780579 Ba 13.12681318 62.24795943 29.54355097 -0.06297830 0.16781186 -0.07404008 Ba 19.63366528 58.96169436 26.22948484 0.01940358 -0.30367620 -0.04664852 Ba 22.90746966 62.15360418 26.23564294 -0.00459602 0.22654224 -0.05065227 Ba 22.91177463 58.94996586 29.50498155 -0.03913914 -0.32830902 -0.06457518 Ba 19.63999987 62.21108411 29.55596739 -0.03072046 0.20037463 -0.05710158 Ba 26.24842198 58.84914538 26.17382896 -0.12414189 -0.18124470 0.06919696 Ba 29.43504271 62.21883195 26.14196792 0.01022491 0.20060579 0.12916356 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62.24609556 32.70604809 0.08370932 0.20783675 0.09965488 Ba 22.92672241 58.86301540 35.96175977 0.09448599 -0.06208535 0.07939552 Ba 19.59893639 62.19201878 35.92991067 0.03388213 0.21628933 0.07602832 Ba 26.19203338 58.92883848 32.73366041 -0.05051928 -0.22042323 0.08172628 Ba 29.40611641 62.24755675 32.76023041 0.07313525 0.17937394 -0.02286833 Ba 29.40682942 58.87587520 35.93340610 0.06632318 -0.19593102 0.08749657 Ba 26.21965647 62.24489953 36.03712870 -0.10304065 0.15039516 -0.03486508 Ba 32.78619358 58.88682688 32.72045765 -0.06862138 -0.25933031 -0.01177456 Ba 35.93732340 62.20138535 32.78552653 0.08746536 0.22902901 -0.07169027 Ba 35.98538361 58.91319333 36.00480372 0.04711347 -0.30352663 0.01558435 Ba 32.77572342 62.17162264 36.00021887 -0.09490725 0.18672971 0.04475928 Ba 39.23776225 58.89720223 32.66905411 0.05367308 -0.15378144 0.12651038 Ba 42.59040275 62.22318053 32.71035480 -0.08494572 0.12898506 -0.03242884 Ba 42.51095652 58.89543748 36.03178134 0.02360521 -0.23356363 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49.06838850 -0.17673407 0.18449053 0.02453756 Ba -0.00081063 32.76920589 45.77093140 -0.21843852 -0.04393246 0.05521015 Ba 3.29896484 36.01801187 45.78171410 0.23932892 -0.01865425 0.06327353 Ba 3.27263480 32.78518018 49.08700381 0.19406900 -0.07948055 -0.03638655 Ba -0.03516721 35.98973740 49.09236525 -0.18368497 0.04234103 0.00578898 Ba 6.54486023 32.70485877 45.74868593 0.05279971 -0.01987096 0.03425922 Ba 9.80890246 35.94554459 45.81950763 -0.05981845 0.15223454 0.05638826 Ba 9.88332784 32.70923604 49.04378935 -0.05538741 0.03386343 0.07010611 Ba 6.51528794 35.96664422 49.08758204 0.17528280 0.04705417 -0.04692525 Ba 13.04490117 32.79416973 45.75717798 0.12222658 -0.11127485 0.03136271 Ba 16.40382809 35.97617606 45.87341319 -0.04112733 0.06262948 -0.11998654 Ba 16.33000804 32.71004334 49.03246456 0.01218734 -0.02094273 0.03921155 Ba 13.11743204 35.94302783 49.11977344 -0.03363384 0.06434438 -0.04465171 Ba 19.63272536 32.74235832 45.83731858 0.00930419 -0.07613211 -0.01337841 Ba 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49.00988056 0.23477078 -0.12529840 0.09284229 Ba 0.05394701 62.24506685 49.22030406 -0.19675876 0.17296166 -0.08291366 Ba 6.55478960 58.90100323 45.75772518 0.08821091 -0.16821733 0.05051146 Ba 9.84311315 62.15460595 45.77694970 -0.04643934 0.20738080 0.04467739 Ba 9.82713315 58.92965909 49.12240926 -0.04753720 -0.26433605 -0.06321711 Ba 6.52914980 62.19594800 49.12945239 0.04776043 0.18825059 -0.05190145 Ba 13.11001339 58.95405750 45.77752551 -0.02444469 -0.23307598 0.06764617 Ba 16.39302710 62.20095119 45.86971264 -0.05345653 0.19020209 -0.04009659 Ba 16.30678946 58.97805658 49.13569946 0.13748329 -0.26379632 -0.08225906 Ba 13.05396765 62.21189449 49.12412726 0.03650361 0.23527852 -0.05856115 Ba 19.70074608 58.94099152 45.77897872 -0.10553546 -0.32249552 0.08024319 Ba 22.87957264 62.22844155 45.88748970 0.09612584 0.21322665 -0.11758909 Ba 22.94377967 58.93623377 49.07693001 -0.03108943 -0.22580291 0.09063394 Ba 19.71740008 62.24326220 49.04571817 -0.08374906 0.16107288 0.12657246 Ba 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3.25861044 55.57582577 -0.27023270 0.17956195 0.06241160 Ba 6.53935714 0.03765323 52.39025631 0.08676779 -0.21962081 -0.08954314 Ba 9.85053749 3.28908784 52.34820939 -0.05856598 0.20179209 -0.00521693 Ba 9.75825594 0.05982158 55.62521671 0.02530514 -0.27946680 -0.05661318 Ba 6.48850958 3.23588572 55.67071094 0.15172047 0.36364004 -0.08966244 Ba 13.12115967 -0.04196123 52.38261534 -0.04011518 -0.22202226 -0.01039247 Ba 16.30464610 3.23592049 52.33731505 0.03668175 0.32899997 0.07850533 Ba 16.44763244 -0.01023378 55.71320837 -0.08903150 -0.22111596 -0.07266652 Ba 13.05794442 3.21134862 55.65321491 0.05180734 0.35134909 -0.10263608 Ba 19.58845359 -0.02201097 52.41278921 0.06501615 -0.16259252 -0.04962872 Ba 22.96792424 3.21634955 52.42802543 -0.04885295 0.19040803 -0.09411298 Ba 22.84484648 -0.04478816 55.69799542 0.04682507 -0.23455791 -0.08163033 Ba 19.63669928 3.26396894 55.68305707 -0.07694065 0.30013674 -0.13156965 Ba 26.24400298 -0.04360918 52.43545434 -0.08273927 -0.24696187 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62.24817332 -0.03123778 0.12265949 0.23172307 Ba 19.63156698 0.05965273 58.90976653 0.03187480 -0.27842115 -0.03338691 Ba 22.89272332 3.29205294 58.86929102 0.05095402 0.19969304 -0.08257291 Ba 23.00815369 0.00310594 62.22327913 -0.04715527 -0.18008105 0.14678959 Ba 19.64684015 3.26723918 62.23215803 0.04761522 0.13228385 0.23281204 Ba 26.19823693 0.01045482 58.84930920 -0.02027881 -0.27719886 -0.10466197 Ba 29.41670274 3.32865898 58.90128138 0.05732998 0.12953066 -0.17899155 Ba 29.39451861 0.02162992 62.19538585 0.06258536 -0.20180590 0.16798306 Ba 26.21949371 3.25749664 62.17075623 -0.09705787 0.23165851 0.24876226 Ba 32.73822660 0.01886532 58.89598683 -0.07110153 -0.27164254 -0.08677029 Ba 35.96806356 3.23716579 58.95117382 0.05806725 0.30167592 -0.31942198 Ba 36.02182313 -0.04763099 62.13790697 -0.01528214 -0.19770788 0.23452140 Ba 32.73880689 3.30112527 62.16800334 -0.02979585 0.06797740 0.26391619 Ba 39.27493750 0.00644768 58.90399371 0.03532975 -0.22061441 -0.21513344 Ba 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0.20553649 Ba 26.12614608 32.76044487 58.91710026 0.13056400 -0.00116272 -0.25821141 Ba 29.48327382 35.98093512 58.93489441 -0.06811601 -0.00183814 -0.30684640 Ba 29.50585466 32.75683575 62.20571536 -0.06545830 0.00225634 0.24675819 Ba 26.23362875 35.97096199 62.13139024 -0.08453941 -0.00201801 0.24582072 Ba 32.67386547 32.77117416 58.97746453 0.08336311 -0.06654511 -0.35335899 Ba 35.98666956 35.96041517 58.94376755 0.03574200 0.04224961 -0.22396882 Ba 36.02180027 32.67460683 62.22677359 -0.04523144 0.08615439 0.23592383 Ba 32.72173474 35.98771211 62.17118499 0.04161989 0.06193046 0.26800227 Ba 39.23869434 32.69288751 58.96739546 0.09572160 0.09762742 -0.30557724 Ba 42.49932991 36.06791667 58.93056814 0.07064177 -0.11278310 -0.29923208 Ba 42.60965729 32.77734167 62.14717564 -0.05344508 -0.05002923 0.18739930 Ba 39.28515031 35.97624296 62.16370171 -0.04640232 0.03833094 0.25449872 Ba 45.86202160 32.63843773 58.88429903 -0.04997566 0.07847907 -0.21646856 Ba 49.12550274 35.95285252 58.97771319 -0.05192635 0.02326804 -0.33336017 Ba 49.02239917 32.70068754 62.18102350 0.05508494 -0.03433608 0.22078767 Ba 45.80991545 35.97536992 62.19496349 -0.01538112 0.05799722 0.17013448 Ba 52.41606549 32.70802303 58.96579330 -0.04220863 0.08460206 -0.29917814 Ba 55.67281360 36.04605607 58.96322030 -0.09271462 -0.08013832 -0.29255584 Ba 55.62531004 32.76617840 62.14562628 0.03144556 0.00308649 0.26276724 Ba 52.30482876 35.98446783 62.25057403 0.03677369 -0.00925275 0.21640993 Ba 58.91421636 32.69738911 58.85387048 -0.20543490 0.05589511 -0.09285347 Ba 62.12874862 36.02886166 58.86159002 0.30651494 -0.06388206 -0.09892992 Ba 62.22616365 32.79810846 62.18651762 0.13430371 -0.02431510 0.17518401 Ba 58.88658261 36.03687248 62.16214598 -0.12641740 -0.05377231 0.27268466 Ba 0.02028435 39.23209285 58.93893553 -0.26882528 0.06441005 -0.18927588 Ba 3.25124240 42.55639350 58.86462026 0.20435725 -0.07896870 -0.15150792 Ba 3.24256403 39.23176341 62.13806683 0.20711658 0.10141307 0.28362739 Ba -0.03543215 42.64519188 62.16018109 -0.18873338 -0.08726738 0.20663109 Ba 6.49049633 39.30706393 58.86044127 0.09996088 -0.04649914 -0.10019740 Ba 9.75898895 42.61134236 58.97676173 0.11263133 -0.03720275 -0.34022203 Ba 9.84511565 39.32945942 62.13070609 -0.11472178 -0.05784808 0.25816629 Ba 6.49262643 42.60442203 62.14945968 0.01515230 -0.14487379 0.27953780 Ba 13.02716618 39.35719539 58.91272027 0.08473847 -0.05442554 -0.24153477 Ba 16.40302236 42.59638712 58.85915344 -0.02224417 -0.08182095 -0.15229387 Ba 16.40763854 39.23824045 62.23694609 -0.04735292 0.10189230 0.16993847 Ba 13.03678761 42.58469347 62.12840540 0.12960694 -0.02481174 0.23503511 Ba 19.67315929 39.26981301 58.94060523 -0.06578549 0.03790030 -0.21984427 Ba 22.96035765 42.52706413 58.96362813 -0.05889115 0.05195692 -0.15588465 Ba 22.86965085 39.22627915 62.24591316 0.08266890 0.07734967 0.20058211 Ba 19.59605101 42.62231795 62.17871817 0.03308760 -0.04312084 0.18752775 Ba 26.23425111 39.28039258 58.92183209 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49.06106348 39.23998705 62.16378946 -0.01371545 0.05240579 0.19445204 Ba 45.75870253 42.48530000 62.17187924 0.04095974 0.06840096 0.23004493 Ba 52.33989199 39.21391511 58.89769574 -0.00450206 0.10178671 -0.15500265 Ba 55.62877995 42.55232993 58.88471997 -0.08436548 -0.01877888 -0.14025915 Ba 55.59728259 39.24714856 62.16722739 -0.01808775 0.06485498 0.21883071 Ba 52.30141348 42.51130381 62.19444191 0.04234743 -0.01042204 0.16563354 Ba 58.92675680 39.25533599 58.86263788 -0.22626546 0.10203366 -0.14619650 Ba 62.21767145 42.63736517 58.96598034 0.25527001 -0.08843818 -0.19677317 Ba 62.21433341 39.17819894 62.17770944 0.20689448 0.04655291 0.17847213 Ba 58.95865743 42.48713341 62.17907662 -0.16510657 -0.00165354 0.23989516 Ba 0.05266845 45.80252291 58.91087163 -0.30117164 0.07315953 -0.24604304 Ba 3.33307556 49.04374590 58.87812190 0.16427264 0.09075692 -0.20998713 Ba 3.28863891 45.76951052 62.14390657 0.14845664 0.07479197 0.29973278 Ba -0.00353535 49.03293207 62.22434613 -0.17328317 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49.06488397 58.86635323 0.11833771 0.03796825 -0.12839999 Ba 29.44045816 45.85619455 62.19605633 0.08831190 -0.06292413 0.19368833 Ba 26.16159380 49.04455174 62.24531920 0.05935432 0.06626863 0.22267458 Ba 32.72718762 45.73084345 58.87131110 -0.04513231 0.08986882 -0.14561680 Ba 35.95051507 49.12709983 58.97539185 0.04903975 -0.07405101 -0.30725641 Ba 35.98847349 45.81931867 62.21452444 0.00251070 0.03365282 0.18610610 Ba 32.70565791 49.12767078 62.21825468 -0.01638863 -0.06283481 0.17297156 Ba 39.29690485 45.81066556 58.88109903 -0.09249690 0.05657825 -0.18730682 Ba 42.60498258 49.03578234 58.90245225 -0.10449830 0.06857307 -0.26358160 Ba 42.43418304 45.84308522 62.13999014 0.04057264 -0.03823809 0.27766157 Ba 39.22813809 49.15410888 62.21159690 0.03570957 -0.08582961 0.17713004 Ba 45.75600889 45.75961039 58.92645434 0.11622074 0.04701578 -0.23379600 Ba 49.13824972 49.14074171 58.96692999 -0.04852325 -0.07840628 -0.23534671 Ba 49.08846056 45.76146148 62.21990768 -0.05454538 0.01677790 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58.91523444 58.97437502 0.14964068 -0.16805338 -0.30656473 Ba 55.67779499 62.21652825 58.93533447 -0.07977225 0.20009749 -0.11350425 Ba 55.67743766 58.88885353 62.20426793 -0.07710005 -0.09390925 0.21602383 Ba 52.28198566 62.17677433 62.16305958 0.08939803 0.21681433 0.22639910 Ba 58.94928214 58.87247948 58.88832271 -0.20598259 -0.08859896 -0.16885245 Ba 62.24784361 62.20102512 58.87268351 0.18178131 0.22007717 -0.08969076 Ba 62.18709492 58.91036325 62.12134494 0.25445799 -0.09494597 0.25389110 Ba 58.94629987 62.17368330 62.24782875 -0.09861508 0.20975257 0.17946856