500 Lattice="33.094404986426696 0.0 0.0 0.0 33.094404986426696 0.0 0.0 0.0 33.094404986426696" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-614.2151722059092 pbc="F F F" Ba 0.01997539 -0.05023476 0.01074971 56 -0.09662761 -0.07985784 -0.10228175 Ba 3.31943201 3.34483078 0.04295607 56 0.08731086 0.11039372 -0.24910656 Ba 3.36051558 -0.02265827 3.25252623 56 0.11979226 -0.18964627 0.25744495 Ba -0.02851650 3.26457161 3.36944459 56 -0.19476924 0.13792747 0.09566383 Ba 6.57281227 0.04027788 0.03410936 56 0.07812570 -0.17224938 -0.20862223 Ba 9.97687877 3.28980312 0.02053565 56 -0.07610879 0.19643020 -0.27063076 Ba 9.87657910 0.04766580 3.36366480 56 0.05873306 -0.25012219 0.13141887 Ba 6.68222752 3.36600200 3.26103435 56 -0.06620978 0.11717229 0.24047967 Ba 13.14235653 0.03332884 0.01119204 56 0.07527350 -0.21438909 -0.13544537 Ba 16.52909861 3.29974200 -0.03082651 56 0.04164364 0.14507253 -0.19202872 Ba 16.63536001 0.05462534 3.33257987 56 -0.10058343 -0.19432311 0.09669621 Ba 13.18738740 3.31060388 3.25433931 56 0.05205951 0.22241934 0.31280484 Ba 19.82187423 0.00296698 -0.02881666 56 0.00153982 -0.15990498 -0.15848879 Ba 23.12851230 3.27245669 -0.06122856 56 0.02363218 0.15313381 -0.17387514 Ba 23.11863711 -0.03613015 3.29427269 56 0.04549935 -0.17812511 0.11964423 Ba 19.90607522 3.35542056 3.29912227 56 -0.04288808 0.19571191 0.18193021 Ba 26.53413373 -0.06220303 0.02146512 56 -0.15081087 -0.14444324 -0.16640588 Ba 29.82339245 3.28392207 0.03974914 56 0.19535968 0.08350870 -0.21365100 Ba 29.73456186 0.02353527 3.35295673 56 0.24485360 -0.23224579 0.06029913 Ba 26.50083695 3.35161984 3.31437843 56 -0.26763068 0.10745039 0.13700103 Ba 0.00372625 6.59183427 0.02065759 56 -0.15981217 0.02244467 -0.13700935 Ba 3.26570535 9.95152397 0.00841513 56 0.14784198 -0.04275321 -0.19242830 Ba 3.34791749 6.57872738 3.33601056 56 0.15054185 0.07213563 0.17759110 Ba 0.04125669 9.88529104 3.37136427 56 -0.19674335 0.04231966 0.09567527 Ba 6.59219056 6.61957842 -0.05012581 56 0.03981713 0.04484576 -0.18321401 Ba 9.86948814 9.94272815 -0.05369810 56 0.07301701 -0.05215306 -0.11279196 Ba 9.86310319 6.59165290 3.28285361 56 0.12509586 0.16593727 0.23565168 Ba 6.60959682 9.97399395 3.25036121 56 0.02762436 -0.07758118 0.25595423 Ba 13.27725122 6.59437885 -0.04793452 56 -0.05936199 0.09188252 -0.15519242 Ba 16.54703411 9.96556477 0.04579823 56 0.00802870 -0.05377089 -0.20154686 Ba 16.52645707 6.57693380 3.27155436 56 0.03104349 0.08999317 0.27315872 Ba 13.28289528 9.92766870 3.27514633 56 -0.12230424 -0.05952212 0.27427891 Ba 19.87808515 6.70447595 -0.04151787 56 -0.03458288 -0.03106722 -0.12399581 Ba 23.12385256 9.93853611 0.03493595 56 0.05640140 -0.00611772 -0.14109065 Ba 23.19220964 6.57048629 3.33238782 56 -0.11917245 0.08722837 0.17247850 Ba 19.89483992 9.95537653 3.37162993 56 -0.00592590 -0.06117802 0.25004142 Ba 26.51050960 6.55586900 -0.00876087 56 -0.18889408 0.08876996 -0.21227302 Ba 29.79261929 9.94487347 0.03905105 56 0.14824347 -0.05092553 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13.19744735 16.58744712 3.37203103 56 0.11434656 -0.08319483 0.14263895 Ba 19.84630290 13.18157286 0.02214125 56 0.02414587 0.08480297 -0.14265140 Ba 23.19444410 16.48867439 0.01280988 56 -0.05468954 0.03484363 -0.19142102 Ba 23.21308493 13.32021825 3.33043178 56 -0.09471254 -0.06773595 0.22761248 Ba 19.89431735 16.64362257 3.34156035 56 -0.05909497 -0.13195975 0.18085520 Ba 26.51104917 13.17853092 0.01013253 56 -0.18128232 0.03707884 -0.18345321 Ba 29.83879079 16.53947758 0.05003151 56 0.14777737 -0.00854867 -0.16250392 Ba 29.77273059 13.23159814 3.26804444 56 0.19509264 -0.02076998 0.22455225 Ba 26.50015228 16.58838061 3.37291045 56 -0.20673146 -0.03640038 0.13079211 Ba 0.06386302 19.80973530 0.04533106 56 -0.23369586 0.09301063 -0.18210701 Ba 3.35463991 23.12190238 -0.04163220 56 0.07986943 0.03285641 -0.19156805 Ba 3.34625391 19.78495087 3.26669335 56 0.25353470 0.09321972 0.28135966 Ba 0.06245745 23.20885932 3.35400149 56 -0.17295326 -0.07753855 0.08706646 Ba 6.64790605 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