500 Lattice="33.29326944550326 0.0 0.0 0.0 33.29326944550326 0.0 0.0 0.0 33.29326944550326" Properties=species:S:1:pos:R:3:forces:R:3 energy=-582.2361775288064 stress="-0.8678243869264222 0.5406805686036145 -0.6485432941432006 0.5406805686036145 -0.6244693887780102 -0.5033117340226454 -0.6485432941432006 -0.5033117340226454 -1.3019500169425107" pbc="F F F" Ba 0.00688051 0.04576470 -0.00593876 -0.11627666 -0.14148104 -0.11551832 Ba 3.28274848 3.30679326 0.03065953 0.21513888 0.14924836 -0.25821158 Ba 3.29992695 0.00215289 3.38110548 0.16870229 -0.25959046 0.06965410 Ba 0.04585971 3.31307225 3.27716096 -0.25468274 0.14060932 0.21806778 Ba 6.69603793 0.03764463 -0.00905729 -0.00734838 -0.12976032 -0.14172795 Ba 10.08741116 3.33596431 0.01374647 -0.11525681 0.12012590 -0.15193312 Ba 9.93932888 -0.06091465 3.36908397 0.01412746 -0.15490404 0.09877867 Ba 6.61563795 3.26959529 3.37884455 0.10479882 0.25325459 0.11682410 Ba 13.27690813 -0.04377553 0.00212044 0.01833813 -0.14317248 -0.12810179 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26.57683692 0.25087369 0.03358153 -0.14332188 Ba 3.35927092 6.70446369 29.97827774 0.11568347 0.00416130 0.16174897 Ba 0.03350307 10.03184503 29.94520675 -0.16755659 -0.03172996 0.14853403 Ba 6.74343665 6.67603508 26.57715602 -0.07945517 -0.01135385 -0.18233697 Ba 9.93344636 10.04450665 26.64422237 0.12388805 -0.04104747 -0.24612566 Ba 10.04144139 6.64927550 29.93861160 -0.05030820 0.06525471 0.17719904 Ba 6.72221830 9.96904154 29.90082640 -0.04150065 0.00452721 0.18809099 Ba 13.28817433 6.61846723 26.68799612 0.04667956 0.10105881 -0.30668171 Ba 16.61099793 9.95150436 26.67447501 0.05895150 0.01521480 -0.32681653 Ba 16.64123546 6.68367429 29.95084983 -0.03210359 -0.03291592 0.18503570 Ba 13.35841128 10.05371325 29.90278887 -0.08431261 -0.03174382 0.18633874 Ba 19.95013738 6.61372030 26.69843521 0.03442304 0.16548016 -0.35280930 Ba 23.37153130 10.02295742 26.69297703 -0.16498043 -0.04577370 -0.31162554 Ba 23.25908843 6.66778221 29.93032902 0.00934718 0.02941260 0.20468460 Ba 19.99617311 9.94779604 29.94431111 0.00286630 0.08787607 0.14086268 Ba 26.59022792 6.69394042 26.67611379 -0.17104832 -0.06941458 -0.23807346 Ba 29.90365231 9.92374176 26.56931909 0.22682247 0.04448134 -0.03074967 Ba 29.98543915 6.63841982 29.91628468 0.14714004 0.03638037 0.15860056 Ba 26.58354890 9.93319392 30.00044720 -0.06435036 0.05696650 0.20712288 Ba 0.05922740 13.35847326 26.66926342 -0.20664466 0.01098716 -0.17175089 Ba 3.28159660 16.74529363 26.57227126 0.23843829 -0.05714070 -0.11074152 Ba 3.29813683 13.29621645 29.96144327 0.19925334 0.00745064 0.14845072 Ba -0.05479164 16.64774845 30.02441575 -0.09436177 0.02150050 0.11820055 Ba 6.71367650 13.30125588 26.63288421 -0.12409691 0.06371043 -0.24176241 Ba 9.94032748 16.58033051 26.66108950 0.07622023 0.05742516 -0.24712028 Ba 9.94518042 13.35046143 30.00486926 0.05812998 0.00709634 0.16191708 Ba 6.53287967 16.62077133 29.96615127 0.08533953 0.04846956 0.12052810 Ba 13.34578825 13.29839985 26.61955277 -0.05005232 0.07309304 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30.01092616 0.14533014 -0.01456898 0.12669289 Ba 0.00794356 23.24718122 30.01240817 -0.14655512 0.03570395 0.15495305 Ba 6.70429608 19.97493006 26.57192117 -0.03089238 0.03323218 -0.14989182 Ba 9.97247691 23.24461667 26.67067990 0.05250188 0.02656119 -0.33116366 Ba 10.02099005 20.02301164 29.91658323 -0.03508430 -0.06968413 0.17362729 Ba 6.66146594 23.34948084 29.93323179 -0.01628336 -0.06963887 0.14179893 Ba 13.34845694 19.92068069 26.61110376 -0.04508569 0.07677943 -0.23039214 Ba 16.67866385 23.31716623 26.61452911 -0.07804720 -0.02228531 -0.20018278 Ba 16.62524620 19.93948380 29.98248751 0.03607232 0.03155972 0.14685429 Ba 13.38698613 23.35135207 29.99714053 -0.02246245 -0.03178231 0.09409131 Ba 19.92947691 20.03292598 26.65108360 0.06809237 -0.04194816 -0.24936830 Ba 23.35141702 23.32491023 26.61170470 -0.09834527 -0.05201605 -0.23324881 Ba 23.28361232 19.99702304 29.99549842 0.01614014 -0.03331804 0.13368615 Ba 20.02269687 23.24030867 29.97190034 -0.03201792 0.04195623 0.14319767 Ba 26.59665351 19.92742118 26.65540715 -0.12218003 0.01688155 -0.20783178 Ba 29.93485097 23.27679540 26.66890631 0.20184493 -0.07288030 -0.18242783 Ba 29.99907057 19.98261049 30.02591944 0.12186231 -0.03267193 0.10580680 Ba 26.68916413 23.30501754 30.01714100 -0.16464464 -0.08020281 0.19487538 Ba 0.00444717 26.61334318 26.65827506 -0.25447604 -0.14317992 -0.13941236 Ba 3.30405311 29.94047150 26.59746048 0.16865322 0.23166162 -0.11316717 Ba 3.32646315 26.61667509 29.91919626 0.12768600 -0.11159897 0.24033027 Ba -0.05884026 29.93467746 29.91661818 -0.08516777 0.10264339 0.10488672 Ba 6.63452633 26.62901964 26.59523106 0.04099261 -0.20555475 -0.19242869 Ba 10.03127133 29.94763991 26.62443145 -0.05677065 0.22163665 -0.08704119 Ba 9.95262193 26.62371683 29.93536933 0.03375851 -0.10383279 0.18394740 Ba 6.63447923 30.01529779 29.92603155 0.02175619 0.12332788 0.12432082 Ba 13.29014402 26.68983138 26.61663756 0.05125207 -0.29570433 -0.14797616 Ba 16.66055632 29.92840061 26.69803882 -0.02037997 0.21854869 -0.19584265 Ba 16.72369134 26.62145372 29.99038522 -0.05998814 -0.16147932 0.19656281 Ba 13.36578025 29.99860676 30.01357671 -0.02650899 0.10048967 0.13712010 Ba 19.93136164 26.68712332 26.67847676 0.11541870 -0.24804715 -0.25261033 Ba 23.39228575 29.97895038 26.58435487 -0.05702648 0.14091529 -0.12064548 Ba 23.39535763 26.57110995 29.99820921 -0.09388115 -0.08735809 0.16104979 Ba 20.00773342 29.91961331 29.97228702 0.06122977 0.16882951 0.15477056 Ba 26.65838753 26.57358378 26.69061006 -0.21678273 -0.08085911 -0.24744859 Ba 29.95269254 29.89879305 26.58414251 0.15624435 0.18988182 -0.07262556 Ba 30.02797825 26.59073225 29.93232319 0.17174259 -0.05756458 0.18910993 Ba 26.65441676 29.98782198 29.99986856 -0.07992195 0.14001999 0.14889139