500 Lattice="33.076379100868934 0.0 0.0 0.0 33.076379100868934 0.0 0.0 0.0 33.076379100868934" Properties=species:S:1:pos:R:3:forces:R:3 energy=-619.0544982995848 stress="-0.00021869555683367244 1.3460047907408416e-05 -1.114317751882714e-05 1.3460047907408416e-05 -0.0002251312378709295 -1.5410707126210613e-05 -1.114317751882714e-05 -1.5410707126210613e-05 -0.00021726380433157873" free_energy=-619.0544982995848 pbc="F F F" Ba 0.05681825 0.01793543 0.02687936 -0.14313271 -0.12785209 -0.12941844 Ba 3.25962556 3.33822431 0.00790372 0.15129609 0.14088309 -0.29867984 Ba 3.35065616 0.04007710 3.24170046 0.11684937 -0.28870460 0.23457803 Ba 0.01048035 3.27086131 3.36409068 -0.28666240 0.14210771 0.05662515 Ba 6.61559206 0.03039592 0.05430033 0.03325158 -0.18299952 -0.20015919 Ba 9.85876712 3.30825325 0.04970193 0.08698883 0.12600357 -0.23888757 Ba 9.92761062 0.04121318 3.36156830 -0.06692558 -0.23429257 0.14334181 Ba 6.55603998 3.37004475 3.26827571 0.08188254 0.16904934 0.34222945 Ba 13.24742807 0.05191927 0.05749971 -0.04413383 -0.18002001 -0.19107801 Ba 16.54956693 3.27269801 0.03043285 -0.04508388 0.24756172 -0.22656619 Ba 16.51761059 0.06323285 3.31004923 0.04180473 -0.25594248 0.20221404 Ba 13.19056569 3.27763834 3.34560514 0.04849141 0.28418087 0.13633593 Ba 19.78703051 0.05069197 0.05219785 0.06754277 -0.16936060 -0.15717317 Ba 23.19770866 3.32827855 0.00912123 -0.04678275 0.12302616 -0.19057313 Ba 23.17047267 0.02057761 3.31468152 -0.07433005 -0.21565579 0.10077102 Ba 19.79536226 3.36580266 3.35802582 0.08104202 0.17453073 0.22125482 Ba 26.50311256 0.01253681 0.04797185 -0.15034427 -0.22206962 -0.23091995 Ba 29.71197033 3.32370831 0.03692587 0.20928908 0.12789911 -0.21532762 Ba 29.71085142 0.03824603 3.32298774 0.24077181 -0.20828134 0.14881459 Ba 26.44772859 3.27820308 3.32302531 -0.19221895 0.27691037 0.19923425 Ba 0.05259905 6.69644427 0.02871047 -0.23118485 -0.05758880 -0.21199430 Ba 3.30773428 9.93607742 0.06390862 0.26849132 0.01818805 -0.25302105 Ba 3.25706514 6.60557337 3.25638554 0.29738621 0.05481146 0.30128826 Ba 0.05484668 9.91477379 3.24618145 -0.24980563 0.07242753 0.30004464 Ba 6.65291177 6.55942241 0.04009874 -0.02907510 0.12677642 -0.21421128 Ba 9.97244386 9.86720575 0.05115322 -0.06627222 0.11062168 -0.22557313 Ba 9.96984554 6.61304024 3.26560641 -0.09103772 0.02340922 0.34997585 Ba 6.64814805 9.92923823 3.30745196 0.00280605 -0.01756644 0.20958541 Ba 13.21860262 6.61625570 0.03249711 0.04621066 -0.07065020 -0.19623748 Ba 16.48992650 9.86664516 0.05005089 0.06121809 0.04060239 -0.13862728 Ba 16.56117181 6.58864647 3.33546128 -0.00043776 0.08230226 0.21961276 Ba 13.17283740 9.87049966 3.29327438 0.12470684 0.09879930 0.31817163 Ba 19.89631643 6.55059671 0.04700717 -0.04732881 0.06018221 -0.18529167 Ba 23.06025288 9.94089435 0.05821937 0.07260591 -0.04021578 -0.23790930 Ba 23.18231249 6.61257944 3.36614632 -0.07985049 -0.00959868 0.20921351 Ba 19.90991064 9.93822341 3.25487071 -0.14986419 -0.02129348 0.33816174 Ba 26.45625504 6.68017186 0.06185466 -0.21230457 -0.03308351 -0.27291057 Ba 29.72211468 9.91429609 0.05708503 0.23885752 0.03928206 -0.22449271 Ba 29.75003051 6.67328984 3.24309110 0.24772830 -0.04555371 0.25735555 Ba 26.43899089 9.89235950 3.24895951 -0.23536557 0.07858826 0.34959856 Ba 0.02605200 13.19263039 0.02288988 -0.19047438 0.04567937 -0.16683639 Ba 3.29337512 16.49532472 0.02355744 0.11756347 0.09075469 -0.22130289 Ba 3.31715059 13.29224171 3.30497904 0.19558587 -0.06508727 0.25854764 Ba 0.04503217 16.56858813 3.36241327 -0.24512219 -0.03998777 0.09415732 Ba 6.60478612 13.29617371 0.00666967 0.09698390 -0.09333589 -0.17383934 Ba 9.93072081 16.57041995 0.05845558 0.02526911 -0.04009925 -0.13796719 Ba 9.92817338 13.17540412 3.37198120 0.03607682 0.07782151 0.12625097 Ba 6.57846909 16.50267926 3.29306442 0.10435353 0.09185919 0.25975776 Ba 13.28984484 13.26495496 0.04253018 -0.06040097 -0.03573141 -0.16480836 Ba 16.52286959 16.58336427 0.05133564 0.07623817 -0.04160219 -0.22730909 Ba 16.52664943 13.29295236 3.35544715 0.07058876 -0.14563970 0.18860131 Ba 13.28973608 16.50194329 3.32153569 -0.11880936 0.05209799 0.22237364 Ba 19.88156175 13.18618517 0.05158393 -0.10682141 0.08825533 -0.16891178 Ba 23.16618779 16.50468081 0.03226357 -0.04724421 0.03712962 -0.17538588 Ba 23.20594795 13.23397726 3.30827523 -0.11330979 0.04194476 0.31086864 Ba 19.79788445 16.59925495 3.29942291 0.09838426 -0.11847054 0.23896259 Ba 26.49517377 13.17002259 0.04288468 -0.20219270 0.03063628 -0.27100026 Ba 29.75858636 16.51866136 0.03075346 0.15435790 0.00142137 -0.18890363 Ba 29.72795611 13.25590527 3.31567859 0.20866865 -0.02706562 0.16880513 Ba 26.41930092 16.49663349 3.28180191 -0.18358418 0.04762903 0.28339827 Ba 0.01216479 19.89202823 0.04377855 -0.16405923 -0.05400097 -0.18031225 Ba 3.24365311 23.20871185 0.04813793 0.22657040 -0.05921138 -0.23388312 Ba 3.24226729 19.89787905 3.36979467 0.32081837 -0.02845294 0.15950594 Ba 0.03283726 23.16200611 3.30995733 -0.23042024 0.03777661 0.23625386 Ba 6.60001351 19.83088230 0.01778521 0.01594566 0.04432232 -0.12212669 Ba 9.97228986 23.19896543 0.00726930 -0.06996982 -0.08569627 -0.17005264 Ba 9.98792505 19.84892997 3.33781725 -0.06616187 -0.02315687 0.24279475 Ba 6.58907027 23.15705675 3.32638725 0.07542382 -0.10174913 0.21705498 Ba 13.27360394 19.81924468 0.04199840 -0.04449366 0.00238769 -0.17693658 Ba 16.49778355 23.11648956 0.01390712 0.05646406 -0.03833483 -0.16929068 Ba 16.59889670 19.81229315 3.31537409 -0.04374022 0.10435450 0.25695406 Ba 13.21562076 23.13850591 3.26969195 0.02534886 -0.02366967 0.34242640 Ba 19.89387601 19.88522501 0.06225752 -0.01662192 -0.04447238 -0.20206376 Ba 23.17452898 23.09472873 0.02394276 -0.01928739 0.05796618 -0.21626730 Ba 23.19742573 19.88598197 3.35438087 -0.12386020 -0.07385711 0.18227327 Ba 19.88092963 23.20690960 3.24304366 -0.07403122 -0.09657466 0.34562868 Ba 26.46850289 19.86990512 0.06573395 -0.16675207 -0.07384118 -0.27529094 Ba 29.72595434 23.19241996 0.02008904 0.21051339 -0.04491400 -0.18318163 Ba 29.73954054 19.83683477 3.25059240 0.21805787 0.00806916 0.22815392 Ba 26.40505568 23.12492360 3.26272186 -0.10176808 0.05906757 0.29752310 Ba 0.03197962 26.52001989 0.05010408 -0.22100416 -0.12940443 -0.19875534 Ba 3.33891164 29.73785128 0.00349219 0.11934058 0.23009374 -0.20542736 Ba 3.36815344 26.50756841 3.34458120 0.13127514 -0.25917983 0.18291437 Ba 0.06336075 29.78022552 3.28727666 -0.22556513 0.20609926 0.12590595 Ba 6.57236962 26.47569287 0.02388928 0.09069144 -0.15696863 -0.22484694 Ba 9.97307170 29.80274207 0.05148416 -0.03365649 0.11786789 -0.17435653 Ba 9.85572442 26.45877555 3.30983621 0.09604746 -0.17733188 0.24523814 Ba 6.61748473 29.81404767 3.35539705 0.04950299 0.22160274 0.13511466 Ba 13.28426124 26.40637616 0.01225352 -0.05595657 -0.06936754 -0.23453099 Ba 16.56078542 29.80773312 0.05013525 0.01891396 0.16428626 -0.21902977 Ba 16.47702126 26.52141782 3.24280624 0.06767959 -0.28751500 0.30167251 Ba 13.25248994 29.80057387 3.24511388 -0.06797767 0.17928425 0.24336502 Ba 19.85383520 26.40406290 0.03017862 -0.00838655 -0.10052850 -0.25320293 Ba 23.13236577 29.80708358 0.05234511 0.00598293 0.11919645 -0.16466589 Ba 23.09092396 26.48756627 3.36074264 0.07010167 -0.20710855 0.07397936 Ba 19.83768133 29.74871383 3.30917974 -0.02626777 0.23767375 0.15542797 Ba 26.51714026 26.43719644 0.02839024 -0.25276625 -0.07474046 -0.21720248 Ba 29.79002585 29.73371201 0.00802146 0.10154395 0.11113282 -0.09188163 Ba 29.78672690 26.44099897 3.34541422 0.22165710 -0.16224610 0.19341698 Ba 26.45576587 29.79051965 3.35004623 -0.12649135 0.21154062 0.08862602 Ba 0.02095883 0.04789973 6.69037722 -0.15107012 -0.24568044 -0.02176254 Ba 3.27984103 3.26036970 6.58841455 0.30436994 0.25248550 0.05447434 Ba 3.36546256 0.03048503 10.00331118 0.10912870 -0.22772926 -0.04368752 Ba 0.06175139 3.28393996 9.87610042 -0.25151923 0.21756877 0.08743301 Ba 6.57717452 0.01329429 6.70387477 0.07814682 -0.16655682 -0.04829816 Ba 9.91472128 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6.56925106 0.07771733 0.05744241 0.08080924 Ba 23.19061861 6.59480297 9.85967729 -0.02712368 0.05269959 0.09449580 Ba 19.87557842 9.94922991 9.86116725 -0.02801004 0.00759764 0.17726108 Ba 26.49463093 6.61659471 6.59063325 -0.25431251 0.04234481 0.08568361 Ba 29.70572180 10.00019400 6.57954072 0.17290893 -0.04022432 0.03161498 Ba 29.78774837 6.64270365 9.93184907 0.14319408 0.07497662 0.01715726 Ba 26.48832928 9.95375557 9.91942724 -0.27114975 -0.08620212 -0.00732316 Ba 0.04623323 13.28476916 6.67811378 -0.21721132 -0.04262080 -0.09513899 Ba 3.30703271 16.58511525 6.62340522 0.27978961 -0.03348021 0.01448773 Ba 3.24271571 13.34413832 9.87787776 0.39340443 -0.09281402 0.07383502 Ba 0.04148640 16.55474470 9.91020224 -0.21139671 0.05675025 0.07327765 Ba 6.66569279 13.28538079 6.59486219 -0.03361456 -0.04554918 0.11961782 Ba 9.94178602 16.47593162 6.65957313 0.02707941 0.08424390 0.01775800 Ba 9.96130280 13.13572880 9.93153231 -0.04113097 0.07125861 -0.00279514 Ba 6.64697944 16.56311302 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19.83043318 23.06485788 9.86343049 0.00241298 0.04723804 0.04860756 Ba 26.41554550 19.89696334 6.56599415 -0.13397522 -0.10298644 0.12158916 Ba 29.83292742 23.04671711 6.72334078 0.13337448 0.02836704 -0.09567766 Ba 29.77704023 19.82777852 9.97946505 0.09460725 -0.02784365 -0.02821483 Ba 26.47579378 23.17456643 9.88378092 -0.27664317 -0.04362032 0.08948331 Ba 0.04804521 26.48664834 6.66748790 -0.28188478 -0.17956556 -0.05403819 Ba 3.25949144 29.72325928 6.58185516 0.23075901 0.26579094 0.09063908 Ba 3.29907615 26.40814937 9.87202525 0.31481991 -0.07874339 0.14363890 Ba 0.03551837 29.82705678 9.89542318 -0.13293352 0.16556908 0.04948520 Ba 6.59502507 26.44224081 6.61905695 0.09249181 -0.19021755 0.05053204 Ba 9.91921756 29.77420190 6.67362938 0.05612999 0.13159737 -0.03452178 Ba 9.87228085 26.40393385 9.91512087 0.08463978 -0.15985993 0.03771161 Ba 6.65741914 29.77045451 9.89106383 -0.08211010 0.14750823 0.00411314 Ba 13.26514282 26.47836328 6.66538257 -0.04857753 -0.21405507 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26.41465701 -0.06139353 -0.06617719 -0.15955736 Ba 16.48832158 13.29394561 29.77993383 0.04593737 -0.08691955 0.10235367 Ba 13.21682281 16.48556128 29.81402848 0.02533198 0.09327026 0.13846329 Ba 19.90236452 13.20082463 26.45955625 -0.12015523 0.02910655 -0.19733397 Ba 23.08926370 16.59985133 26.43488208 0.06796427 -0.07186500 -0.06536770 Ba 23.12449793 13.16922281 29.77924952 -0.01491685 0.05529443 0.14051304 Ba 19.78725568 16.55810626 29.81687039 0.04549814 -0.03167274 0.14490600 Ba 26.42012111 13.26488478 26.43881293 -0.19623605 0.02999462 -0.17767422 Ba 29.80265040 16.63534540 26.48075716 0.14687391 -0.07309580 -0.15110565 Ba 29.70611520 13.17323631 29.80703925 0.16055096 0.04549898 0.13836141 Ba 26.44041243 16.49464826 29.81274443 -0.19855830 0.06488307 0.13093563 Ba 0.00075973 19.89735766 26.44441160 -0.21290084 -0.08336139 -0.13837690 Ba 3.27903418 23.10896579 26.49978655 0.26377541 0.02058859 -0.21162520 Ba 3.28052133 19.85348220 29.82466857 0.21976337 -0.03571421 0.17918887 Ba 0.02773227 23.17715963 29.70916321 -0.20886637 -0.03126204 0.21950500 Ba 6.60513698 19.93349289 26.42311090 0.04566076 -0.06759044 -0.15013019 Ba 9.88831753 23.21724678 26.44287204 0.04194993 -0.10200103 -0.17332822 Ba 9.89600264 19.79190680 29.74585795 -0.00416469 0.06241688 0.14989133 Ba 6.59436439 23.21848715 29.80212449 0.07812923 -0.05392940 0.16014356 Ba 13.20180047 19.78866997 26.42914413 0.05371248 0.07031604 -0.16118763 Ba 16.48686912 23.17643919 26.51184652 0.04081025 -0.13404872 -0.33684842 Ba 16.51708009 19.88832132 29.73940610 -0.01765764 -0.03786924 0.14153077 Ba 13.13974104 23.12398653 29.81411042 0.02632105 -0.05842503 0.12491379 Ba 19.92201922 19.79225350 26.48856655 -0.10176508 0.15500054 -0.21681266 Ba 23.09694842 23.20590072 26.40643779 0.04409893 -0.05765400 -0.16401546 Ba 23.08798324 19.93851309 29.82085960 0.04723412 -0.05116728 0.13882428 Ba 19.80538998 23.20595347 29.77140457 0.00395797 -0.06633354 0.16392860 Ba 26.42786671 19.91593921 26.42491227 -0.19071998 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29.72952961 -0.00411202 -0.11622736 0.24558653 Ba 13.28692202 29.76851853 29.72998535 -0.00503209 0.19165859 0.12625252 Ba 19.82160718 26.46768116 26.52326466 0.04894582 -0.18821472 -0.26738466 Ba 23.16705004 29.75562041 26.46517224 -0.09053994 0.19304840 -0.12194562 Ba 23.14658096 26.44903038 29.82881044 -0.01560017 -0.13447030 0.17770896 Ba 19.85325706 29.76903749 29.82422104 -0.01812053 0.14197604 0.14545457 Ba 26.44696633 26.50532047 26.45745416 -0.20508558 -0.25741727 -0.17233777 Ba 29.78400928 29.78791218 26.44270876 0.18229089 0.17667500 -0.10395637 Ba 29.76951983 26.43123205 29.72485454 0.21861541 -0.08829966 0.19837290 Ba 26.51998513 29.72423516 29.83211434 -0.13534247 0.19193359 0.17099214