500 Lattice="33.07637594645991 0.0 0.0 0.0 33.07637594645991 0.0 0.0 0.0 33.07637594645991" Properties=species:S:1:pos:R:3:forces:R:3 energy=-618.8377220576032 stress="-0.000254168132056399 -3.3512123886755234e-06 9.909434843303258e-06 -3.3512123886755234e-06 -0.00024533314555213803 2.022213289437321e-06 9.909434843303258e-06 2.022213289437321e-06 -0.00024079321160860713" free_energy=-618.8377220576032 pbc="F F F" Ba 0.00953126 0.06029105 0.00402491 -0.11454832 -0.10953220 -0.12214757 Ba 3.36580592 3.32775607 0.01277267 0.08727457 0.14128790 -0.31368014 Ba 3.32217766 0.04145990 3.26455833 0.14399334 -0.25925187 0.20941439 Ba 0.04962125 3.35203980 3.27716899 -0.27815876 0.09744874 0.19281482 Ba 6.59455888 0.03868680 0.04128097 0.06694927 -0.19839119 -0.18648096 Ba 9.91660319 3.32231621 0.03487594 0.01146260 0.17296737 -0.23460982 Ba 9.96660044 0.02190780 3.31188216 -0.09186146 -0.22615410 0.16215639 Ba 6.60081273 3.36986167 3.24891396 0.09674973 0.13764310 0.31484822 Ba 13.22249468 0.02393108 0.05614521 0.02902127 -0.18508837 -0.17316349 Ba 16.47342936 3.32362561 0.00895375 0.06860516 0.09506823 -0.16915161 Ba 16.61420955 0.03160191 3.37276224 -0.03428580 -0.20449324 0.13001392 Ba 13.21403041 3.26278495 3.35122502 0.07676240 0.29190432 0.19154412 Ba 19.88204787 0.02163530 0.00849316 -0.04864270 -0.14344949 -0.16262091 Ba 23.19652589 3.26365355 0.03643402 -0.07575957 0.27532097 -0.23297583 Ba 23.20526572 0.04293438 3.25557061 -0.10113126 -0.24230962 0.24205964 Ba 19.86979753 3.28836025 3.36528933 0.00114810 0.25340630 0.15731413 Ba 26.43505803 0.04060692 0.00221589 -0.04618655 -0.25197049 -0.22295058 Ba 29.76506321 3.26405774 0.06143576 0.20637273 0.17172719 -0.20402236 Ba 29.78970880 0.03501898 3.34948892 0.18707271 -0.21516130 0.11729858 Ba 26.48437394 3.28441893 3.27168079 -0.17076748 0.28574679 0.28355501 Ba 0.00941635 6.58914157 0.02574191 -0.18334620 0.03988615 -0.18914191 Ba 3.24489752 9.90998329 0.01698497 0.20590339 0.02758837 -0.17931729 Ba 3.27464845 6.55235919 3.32288381 0.25787534 0.11144183 0.19893613 Ba 0.06089248 9.91069489 3.37012194 -0.21879826 0.05905120 0.09411562 Ba 6.57389170 6.65062447 0.02721969 0.06172481 0.04425677 -0.19876733 Ba 9.86075246 9.94586756 0.06032956 0.07670008 -0.01736435 -0.16869037 Ba 9.95983138 6.59771327 3.30641977 -0.01396513 0.04718605 0.20754407 Ba 6.63455851 9.86053833 3.35317672 0.00337147 0.05308161 0.20777304 Ba 13.29238856 6.58914361 0.00930049 -0.10870874 0.05235317 -0.16209711 Ba 16.51049520 9.87089276 0.02274570 0.07641350 0.10675484 -0.19836457 Ba 16.57366587 6.66753280 3.27018333 -0.05342348 -0.10755884 0.31441388 Ba 13.27230398 9.89231470 3.31443721 -0.04105517 0.07192795 0.21481252 Ba 19.81983858 6.55901632 0.01735472 0.08579061 0.03380457 -0.16397394 Ba 23.19756433 9.92882586 0.05151086 -0.11938270 -0.00110993 -0.18024464 Ba 23.21531353 6.64535271 3.35899036 -0.11116390 -0.05020418 0.16125846 Ba 19.78424765 9.85938603 3.32036537 0.09732882 0.10235732 0.16362304 Ba 26.47226729 6.65810900 0.05071600 -0.13193796 -0.03169192 -0.21142699 Ba 29.71096668 9.93962618 0.04333530 0.19056942 -0.01450741 -0.18374611 Ba 29.83377196 6.69343205 3.35807332 0.17835820 -0.03068093 0.09272767 Ba 26.40246597 9.93287115 3.35372675 -0.13366660 0.05170478 0.24017378 Ba 0.01216433 13.26743361 0.00862549 -0.16378355 -0.02084647 -0.12569468 Ba 3.27784611 16.55295685 0.04159280 0.16980950 -0.00547330 -0.24144040 Ba 3.36794223 13.26016025 3.31630728 0.16037319 -0.08177335 0.25716497 Ba 0.04172231 16.54035618 3.35827551 -0.22975706 -0.00120789 0.10506928 Ba 6.59635162 13.25843996 0.04128610 0.00899536 -0.06919554 -0.19093239 Ba 9.87433410 16.49643274 0.04228163 0.07339506 0.04902514 -0.17329651 Ba 9.93770749 13.22897408 3.33157641 -0.01409169 -0.06140860 0.25936828 Ba 6.58345084 16.48378254 3.29882222 0.06852550 0.05113882 0.30026356 Ba 13.28316948 13.20249849 0.02104567 -0.03573335 0.01192844 -0.15137667 Ba 16.51481913 16.58121605 0.03340722 0.00191836 -0.02058421 -0.16998744 Ba 16.59116793 13.28859387 3.30862066 -0.04299126 -0.06690134 0.21618447 Ba 13.15991420 16.47265297 3.36008650 0.04159395 0.04565747 0.15809409 Ba 19.90488059 13.32177920 0.04227601 -0.07986050 -0.10666543 -0.17736137 Ba 23.16357496 16.55117558 0.00436624 0.01793615 0.00526645 -0.21828413 Ba 23.17514505 13.28525617 3.25244031 -0.06654956 -0.06626156 0.34901793 Ba 19.87256445 16.56947590 3.31134746 -0.04768875 -0.02657023 0.26216967 Ba 26.51211663 13.22902783 0.01030998 -0.19244496 0.02413033 -0.20370414 Ba 29.80325635 16.47721969 0.03913487 0.13191924 0.01748432 -0.17530000 Ba 29.78693486 13.16859762 3.33172482 0.17736594 0.03536809 0.15222589 Ba 26.41665497 16.57522434 3.28869724 -0.11180279 -0.03872859 0.22819016 Ba 0.06350722 19.87809307 0.06614420 -0.22347618 -0.03691738 -0.18846531 Ba 3.32433468 23.09917826 0.02984535 0.17106016 0.04511472 -0.26001752 Ba 3.34420736 19.87766256 3.26945040 0.18822172 -0.05953412 0.30488011 Ba 0.04389327 23.20092444 3.26589072 -0.22850622 -0.04729302 0.22523696 Ba 6.58653988 19.83616907 0.00993725 0.05879463 -0.05779130 -0.19734371 Ba 9.86584548 23.07396720 0.01186777 0.04450268 0.04639102 -0.12580823 Ba 9.86318001 19.82987349 3.34554797 0.06032782 -0.04382258 0.14996749 Ba 6.58634251 23.04139320 3.35652450 0.03554811 0.09596133 0.19976932 Ba 13.24487800 19.88044961 0.04676975 -0.06427650 -0.05651161 -0.17394985 Ba 16.59494187 23.17542668 0.01530083 -0.04757014 -0.06871315 -0.20657790 Ba 16.47897325 19.82438162 3.27259328 0.11383833 -0.00973005 0.28092232 Ba 13.29502132 23.08779089 3.33247709 -0.10437253 0.05349963 0.16900834 Ba 19.91513458 19.81876795 0.04394857 -0.06471262 0.01780089 -0.18679614 Ba 23.14173182 23.16696874 0.06086626 -0.05456696 -0.06083664 -0.23194877 Ba 23.14910930 19.80057988 3.32572701 -0.01579460 0.07759028 0.21330186 Ba 19.87204498 23.16183030 3.26734996 -0.03520435 -0.08054054 0.33442868 Ba 26.42484928 19.89539075 0.04883647 -0.08919524 -0.05375491 -0.25049581 Ba 29.76970260 23.22070793 0.03469986 0.20541885 -0.08188219 -0.18872800 Ba 29.83085723 19.73388337 3.27436632 0.16465492 0.08083194 0.19656494 Ba 26.51122717 23.13118880 3.24274481 -0.22310808 -0.05966745 0.36955543 Ba 0.03275536 26.44898592 0.03684593 -0.20570376 -0.10287742 -0.23752039 Ba 3.25615831 29.79456534 0.02411103 0.13996718 0.21085208 -0.20357078 Ba 3.32533312 26.49298165 3.25635324 0.19429286 -0.26276590 0.27159652 Ba 0.01771126 29.72353330 3.34796174 -0.23426231 0.22134954 0.08273707 Ba 6.56805488 26.44298348 0.05337835 0.06612274 -0.16798167 -0.21920384 Ba 9.92113203 29.71139478 0.05984410 -0.05976676 0.19731951 -0.19394138 Ba 9.89995469 26.44144914 3.34294169 -0.00999395 -0.29338283 0.19375560 Ba 6.59879397 29.74346723 3.34360739 0.06085796 0.24544906 0.13316983 Ba 13.17606645 26.50409573 0.04487977 0.02708890 -0.29016379 -0.22451409 Ba 16.47390992 29.81096202 0.01837070 0.04692499 0.15651663 -0.14672865 Ba 16.56961525 26.43314580 3.25203546 -0.02639438 -0.12485218 0.30375561 Ba 13.19643639 29.72197480 3.27426503 0.06722911 0.22724093 0.26423733 Ba 19.80490231 26.47773766 0.01197435 0.05579526 -0.09057464 -0.24012511 Ba 23.19555259 29.81178665 0.04746825 -0.05067834 0.14361235 -0.21057148 Ba 23.18828001 26.42355417 3.24983314 -0.08376992 -0.16100233 0.33959801 Ba 19.91204850 29.78569546 3.31572064 -0.04697448 0.17721768 0.15528276 Ba 26.42976932 26.39802176 0.01808285 -0.10318529 -0.05810953 -0.29121200 Ba 29.72758917 29.79676996 0.02230068 0.10150702 0.08504541 -0.11229998 Ba 29.76975353 26.45164315 3.31744464 0.22659119 -0.05748412 0.14612846 Ba 26.42897138 29.77716298 3.26935054 -0.10542438 0.23210492 0.22692453 Ba 0.02052045 0.05271446 6.58056572 -0.14372212 -0.15349965 0.04746581 Ba 3.35032379 3.29887045 6.64903044 0.14315150 0.21372083 0.00247314 Ba 3.36540832 0.05030705 9.96190436 0.08623653 -0.25288622 -0.04887842 Ba 0.01489828 3.33428058 9.95503692 -0.23788337 0.12066761 -0.08129968 Ba 6.63669796 0.05634681 6.65671723 0.03295750 -0.18160206 -0.03896814 Ba 9.95491499 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19.80648685 23.12434393 9.95861804 0.05726458 -0.04564493 -0.05447311 Ba 26.43310690 19.86192746 6.65115150 -0.11202030 -0.01089160 -0.06850463 Ba 29.82081784 23.19870877 6.56731446 0.11337313 -0.09321708 0.04015980 Ba 29.75913633 19.80896387 9.85240243 0.17632467 0.00124777 0.04256003 Ba 26.48343886 23.06600630 9.95806385 -0.23720589 0.03955914 -0.06366474 Ba 0.00722201 26.47977122 6.59499467 -0.20235901 -0.17532185 0.03444348 Ba 3.29357840 29.81821896 6.56884616 0.14917988 0.20082341 0.04981744 Ba 3.34487442 26.44267138 9.86362845 0.17270818 -0.17288315 0.08748646 Ba 0.01118852 29.78442517 9.86730210 -0.13745489 0.14960548 0.02700809 Ba 6.55894815 26.45056139 6.58620551 0.08294022 -0.24736883 0.01906222 Ba 9.97401408 29.72430386 6.62688197 -0.04947212 0.18289612 -0.02009858 Ba 9.89952676 26.49706317 9.88643050 0.04545602 -0.30105692 0.01408904 Ba 6.57136906 29.73821631 9.83610895 0.07869526 0.19502995 0.05004308 Ba 13.25219337 26.40055843 6.58398439 0.03781709 -0.19609432 0.07548560 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