2916 Lattice="58.438146145406456 0.0 0.0 0.0 58.438146145406456 0.0 0.0 0.0 58.438146145406456" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4238.312448582349 stress="-18.065304337241905 -2.2998354843845092 1.568716158247156 -2.2998354843845092 -20.163937113328757 -1.4948519833724276 1.568716158247156 -1.4948519833724276 -18.446485628727842" pbc="F F F" Ba -0.05432320 0.06153000 -0.05162860 -0.13928021 -0.13879990 -0.15296347 Ba 3.28971318 3.24980458 0.03293841 0.10029590 0.15359379 -0.41156431 Ba 3.18281365 0.03722133 3.23151958 0.16004949 -0.38413215 0.17078499 Ba 0.02211128 3.26729135 3.22014549 -0.38560254 0.15006834 0.19836320 Ba 6.46645947 0.02039316 0.02626314 0.08571650 -0.25278199 -0.22287121 Ba 9.76274235 3.29199157 0.03677080 -0.10068490 0.12152582 -0.30480011 Ba 9.80146081 0.00813419 3.30200302 -0.06207576 -0.30524520 0.09529093 Ba 6.47565548 3.22556276 3.21479360 0.06887809 0.26826956 0.28843674 Ba 13.01052704 0.05414311 -0.02527541 -0.00727421 -0.24254970 -0.22527383 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6.47164197 42.21124075 9.68211930 0.10740486 -0.04337067 0.15439264 Ba 13.02199394 38.96082854 6.46668925 0.00410940 0.01082863 0.08585372 Ba 16.25613983 42.27515493 6.53021133 -0.07451844 -0.05512482 -0.01285059 Ba 16.28837190 38.99418786 9.77661223 -0.07081610 -0.05530761 -0.06608247 Ba 12.98409538 42.24304032 9.72841055 0.04816675 0.00116479 0.01849081 Ba 19.47329207 38.99816142 6.47652710 0.03831067 -0.05432735 0.08028848 Ba 22.75123406 42.14178472 6.48643391 -0.00735418 0.05620401 0.09123324 Ba 22.78274620 38.94511875 9.80224637 -0.14373861 -0.00219780 -0.06861239 Ba 19.46915859 42.28586045 9.69802789 0.05477947 -0.11352820 0.16301102 Ba 25.98463280 39.00650708 6.47096660 -0.03307403 -0.08950812 0.10087631 Ba 29.26837382 42.17777875 6.44289961 -0.05414872 0.08659258 0.17235109 Ba 29.30265329 38.98291437 9.67963947 -0.12044363 -0.05646861 0.09456864 Ba 25.98267308 42.17411156 9.79859128 0.08542614 0.05471271 -0.11044370 Ba 32.56045177 39.05287831 6.47672095 0.00022511 -0.10955953 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25.98406579 -0.07222804 -0.04347089 -0.04279110 Ba 35.74940173 45.49878471 29.17425616 -0.06578455 -0.05639201 0.12758720 Ba 32.52465889 48.72374967 29.24275920 -0.08687098 -0.10298668 -0.08756071 Ba 38.92629099 45.45672627 25.92298122 0.11951041 -0.05004153 0.04170007 Ba 42.20478418 48.72361978 25.96470076 0.01150058 -0.08172561 0.05069012 Ba 42.21986819 45.45229376 29.29666352 -0.09591179 0.01189852 -0.13124128 Ba 38.94363138 48.73826431 29.16232202 0.06670374 -0.11426962 0.04983251 Ba 45.38999399 45.42733903 26.05304491 0.05423098 0.09354857 -0.05505333 Ba 48.68009597 48.71033112 26.00861118 -0.03035534 -0.12305556 -0.07409820 Ba 48.74091359 45.40861912 29.19558102 -0.09603462 0.03287007 0.05819479 Ba 45.43459083 48.76289988 29.26515831 0.06257599 -0.18967321 -0.11134660 Ba 51.99012914 45.39981166 26.00963827 -0.33009439 0.07255592 -0.07917678 Ba 55.14461474 48.74057850 25.91925798 0.24467514 -0.05358310 0.09545774 Ba 55.20289985 45.39731461 29.22414521 0.30022789 0.03570675 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35.66382055 42.20226580 0.07488432 0.11596520 0.05569739 Ba 52.00170973 32.46437291 38.90423880 -0.33327917 0.03326388 0.06474543 Ba 55.23126771 35.65590301 38.92843795 0.20115335 0.09100641 -0.04436604 Ba 55.24876343 32.52374068 42.14522126 0.16896453 -0.07861981 0.09937376 Ba 51.93052388 35.73216024 42.14937263 -0.25922846 -0.06678348 0.03985096 Ba -0.06066787 38.84187509 38.91067417 -0.18009292 0.07254075 0.12724908 Ba 3.23917823 42.15906048 39.01667570 0.18776224 0.04671314 -0.03808713 Ba 3.27403710 38.96202178 42.23831330 0.22495100 -0.05138060 -0.06021480 Ba 0.02623486 42.16446935 42.24941013 -0.23363937 0.06136384 -0.07693356 Ba 6.53165217 38.95438491 38.89571110 0.08947309 0.01358088 0.13649977 Ba 9.78255231 42.26563309 39.01272884 -0.06940363 -0.08027828 -0.09000039 Ba 9.80457416 38.93234521 42.25897400 -0.09268949 0.02106567 -0.07539976 Ba 6.47006168 42.15978228 42.15524918 0.11595027 0.02678186 0.09811467 Ba 12.93008104 38.90212884 38.97245606 0.10290815 0.06494527 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42.25290570 0.06988170 -0.08976652 -0.04856284 Ba 32.49920989 42.18879435 42.16279684 -0.04291783 0.03747277 0.07336885 Ba 39.00632302 38.91113339 39.01680401 -0.14919516 0.04714200 -0.14569986 Ba 42.15426680 42.16655415 38.95045164 0.05448539 0.09714155 -0.07082935 Ba 42.17358756 39.02029163 42.15406536 0.09529070 -0.04522773 0.15480915 Ba 38.98480021 42.14771660 42.25645252 -0.07152154 0.06867662 -0.02620918 Ba 45.36720450 38.96257731 38.93182609 0.08510433 0.07124990 0.04919597 Ba 48.73616624 42.28709314 38.94705236 -0.12369226 -0.09120769 -0.00055740 Ba 48.69794418 39.00689352 42.14573463 -0.15706165 -0.02887444 0.09296764 Ba 45.42534890 42.23052817 42.14548022 0.07781843 -0.06434756 0.06579419 Ba 51.92675643 38.98125976 38.92001071 -0.18503837 0.00557576 0.03146801 Ba 55.20794430 42.25574246 38.94572455 0.18119106 -0.07553759 0.03717008 Ba 55.17195295 38.89934988 42.18803642 0.25350105 0.03467489 -0.05685220 Ba 51.88629853 42.18204510 42.30440556 -0.15675622 0.04578632 -0.15963192 Ba 0.02986721 45.49301610 39.00622118 -0.24927190 -0.05162217 0.00499561 Ba 3.19797120 48.74995958 39.03797385 0.31030663 -0.06845527 -0.07634428 Ba 3.28578685 45.48819445 42.19350360 0.23433807 -0.05818974 0.02614386 Ba -0.06438857 48.72646392 42.26947950 -0.27836726 -0.05251003 -0.04245537 Ba 6.50387997 45.47133742 38.93081319 0.02465881 -0.02547138 0.06420688 Ba 9.70912925 48.65922210 39.02303472 0.06009854 -0.01248348 -0.04041347 Ba 9.74260943 45.39582171 42.23711162 -0.00921849 0.06447348 0.03961624 Ba 6.47615395 48.73049198 42.25610630 0.14181684 -0.07777065 -0.06859489 Ba 13.04262724 45.46364365 39.00217034 -0.06507098 0.02707607 -0.08690966 Ba 16.18594107 48.72612412 39.01776382 0.01667890 -0.11008260 -0.10031171 Ba 16.27583154 45.46375442 42.20389462 -0.00846126 -0.11133665 -0.01231229 Ba 13.01622128 48.71304710 42.18110102 -0.12346787 -0.08483935 0.02133714 Ba 19.48977998 45.43575664 38.89767241 0.03396722 0.03293594 0.09995299 Ba 22.68475453 48.76115752 38.91845908 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51.91978307 -0.26447955 0.09389676 -0.20032515 Ba 3.25292002 42.22873671 51.94945822 0.13801269 -0.05214916 -0.20860581 Ba 3.25086676 39.00933843 55.19521260 0.18640790 -0.03816256 0.28948993 Ba 0.04665766 42.22704720 55.22435016 -0.26470483 -0.05173654 0.20039575 Ba 6.46223137 39.01536369 51.93880932 0.08610468 -0.10747877 -0.18540163 Ba 9.73634579 42.16258513 51.90323879 0.07456694 0.04655376 -0.19121726 Ba 9.70373630 39.01027063 55.25512502 0.01259165 -0.07201138 0.18130861 Ba 6.45661449 42.20097410 55.23244135 0.04161435 0.01339529 0.22241362 Ba 13.04739030 38.91141371 51.90761864 -0.06150433 0.12466787 -0.15351349 Ba 16.22388145 42.17842088 51.96211422 -0.01789396 0.07879256 -0.21959583 Ba 16.22619854 38.95573803 55.20529343 0.02775995 0.01400181 0.24000497 Ba 12.93279831 42.17648964 55.24926058 0.05934028 0.06172328 0.14481355 Ba 19.44001599 38.99715439 51.91493599 0.02917081 -0.08300866 -0.22628484 Ba 22.71725808 42.18493000 52.00180976 0.06804378 0.01617964 -0.34339423 Ba 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51.90324833 0.04026762 -0.02498483 -0.10884265 Ba 9.64991848 45.38453140 55.23684573 0.07940240 0.06519212 0.13762483 Ba 6.43967445 48.70209063 55.18377782 0.09184992 -0.02843429 0.21567665 Ba 13.04755613 45.48729266 51.88983246 -0.09908281 -0.06651882 -0.08925719 Ba 16.34607741 48.61318560 51.92614077 -0.06330895 0.05535511 -0.26120342 Ba 16.28411012 45.47717396 55.25616640 -0.09311698 -0.08896307 0.20339271 Ba 12.96240504 48.71471183 55.15038625 -0.01707531 -0.14081280 0.23000946 Ba 19.48094047 45.41162613 51.89731877 0.01072245 0.01205813 -0.21862205 Ba 22.75930952 48.66917232 51.95668194 -0.08079771 0.03995061 -0.21205609 Ba 22.75065011 45.38975091 55.16886193 -0.00404406 0.08370198 0.27121571 Ba 19.41605342 48.67515648 55.18918144 0.15257855 -0.01666131 0.23372103 Ba 25.93647574 45.53145621 51.96522685 0.07974851 -0.16266043 -0.26907579 Ba 29.19487382 48.72040561 51.88663173 0.03850693 -0.05095972 -0.18156634 Ba 29.26610567 45.44869828 55.13214856 -0.04662122 -0.01389190 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51.94654120 -0.24311230 0.06064971 -0.21924042 Ba 55.23532145 48.71896314 51.93817057 0.25790031 -0.08636749 -0.15147762 Ba 55.19222085 45.43223112 55.22087330 0.19286211 0.01878912 0.20224046 Ba 51.95944890 48.74414778 55.21720337 -0.17158109 -0.04452358 0.25599939 Ba 0.03305034 52.00889098 51.89929823 -0.34693618 -0.24522859 -0.13965004 Ba 3.20990978 55.15797863 51.97363999 0.17298870 0.40764753 -0.20811278 Ba 3.30626191 52.00768760 55.19530972 0.05764723 -0.24799898 0.34605124 Ba -0.01419766 55.16833748 55.18203213 -0.17234637 0.15785840 0.17897987 Ba 6.44731324 51.97488964 51.88058324 0.14357920 -0.26869091 -0.09934041 Ba 9.73055100 55.23492986 51.93820054 -0.00227185 0.22856490 -0.14180249 Ba 9.78853429 51.99460988 55.25554746 -0.08083928 -0.20722261 0.20567266 Ba 6.46449264 55.16185538 55.20250276 0.07768558 0.25932024 0.21442336 Ba 13.02641624 51.88897192 52.00909442 -0.06935786 -0.19972933 -0.32214793 Ba 16.17448513 55.16055243 51.88670578 0.08266643 0.32391424 -0.10169732 Ba 16.23242340 51.91469168 55.20524319 0.01235160 -0.13934710 0.28993564 Ba 13.03281355 55.20532760 55.18663575 -0.00463994 0.23718368 0.21622015 Ba 19.43935901 51.99664905 51.96846734 0.05517859 -0.33107876 -0.24748919 Ba 22.66796800 55.16166343 51.96250778 0.04961197 0.30139813 -0.17616073 Ba 22.69809411 51.98981255 55.20063195 -0.00026762 -0.28613692 0.26615906 Ba 19.47584790 55.20609282 55.22258665 -0.06417346 0.23665989 0.21219228 Ba 25.96767754 51.92723746 51.88893716 -0.05000876 -0.22778476 -0.14397066 Ba 29.23475461 55.18261191 51.93967930 -0.00001188 0.27575454 -0.20466602 Ba 29.19720253 51.90435283 55.13901356 0.05229505 -0.14100621 0.26732905 Ba 25.93450008 55.12926660 55.21063169 0.03984926 0.23476142 0.19298284 Ba 32.54275843 51.95219994 51.89477505 -0.12687005 -0.27955705 -0.21984854 Ba 35.64148110 55.16754949 51.88685332 0.05975744 0.33859346 -0.08428755 Ba 35.73201587 51.91364446 55.17999479 -0.06366677 -0.10684949 0.28934827 Ba 32.41523033 55.17368478 55.16828355 0.03607382 0.19813672 0.23972319 Ba 38.98371163 51.92027733 51.99916585 -0.03447952 -0.21747072 -0.30210134 Ba 42.25786782 55.14839050 51.94697829 -0.07568210 0.35933354 -0.17233834 Ba 42.27543441 51.92673440 55.13089369 -0.10467609 -0.13595901 0.35450147 Ba 38.88652450 55.14455885 55.16631429 0.05119866 0.24288027 0.20899733 Ba 45.41649145 51.99637106 51.97088943 0.06446181 -0.34976893 -0.36823319 Ba 48.74070062 55.14457820 51.91247276 -0.06989499 0.31273208 -0.12915535 Ba 48.66652738 52.00112309 55.18549379 0.03707084 -0.23466951 0.29092522 Ba 45.48426668 55.16198069 55.17407025 -0.01037523 0.30258068 0.25726109 Ba 52.00598981 51.95643197 51.90125329 -0.29077867 -0.26723103 -0.09872030 Ba 55.13947608 55.16478608 51.90295731 0.30609580 0.31636409 -0.09058671 Ba 55.23548610 51.94303403 55.14760397 0.25034463 -0.08915805 0.27281030 Ba 51.93878788 55.20175288 55.17114442 -0.09751766 0.23684671 0.26308245