500 Lattice="33.07637597846088 0.0 0.0 0.0 33.07637597846088 0.0 0.0 0.0 33.07637597846088" Properties=species:S:1:pos:R:3:forces:R:3 energy=-618.945371525881 stress="-0.00022672007754752946 -1.840620180174179e-05 3.2495829665768333e-06 -1.840620180174179e-05 -0.00021966667220329344 4.0303372486306695e-08 3.2495829665768333e-06 4.0303372486306695e-08 -0.0002185086456973245" free_energy=-618.945371525881 pbc="F F F" Ba 0.06405660 0.00458612 0.03457512 -0.13076992 -0.09105181 -0.14017045 Ba 3.37371023 3.36546148 0.05101771 0.09629172 0.10898924 -0.27577885 Ba 3.26150643 0.05846230 3.27037924 0.21824094 -0.25952464 0.21119973 Ba 0.00495608 3.36197311 3.31675089 -0.27414088 0.12970113 0.14648829 Ba 6.58513550 0.01328126 0.04590654 0.06688581 -0.15530816 -0.15485862 Ba 9.99040737 3.31198690 0.00611065 -0.11250671 0.13602680 -0.26472377 Ba 9.99231123 0.04833133 3.30617413 -0.07672834 -0.23022721 0.19757553 Ba 6.61879907 3.36155986 3.31473809 0.04441064 0.16266922 0.25976748 Ba 13.18333642 0.00931007 0.03156364 0.04538210 -0.19908573 -0.21211023 Ba 16.49090099 3.33275368 0.04204371 0.02931700 0.17887398 -0.25143916 Ba 16.47325161 0.05333694 3.30089936 0.02687986 -0.22626301 0.15301671 Ba 13.19227903 3.32960978 3.26214438 0.06100167 0.25288693 0.35247002 Ba 19.86764624 0.03571353 0.05344700 -0.06072457 -0.16105861 -0.19107325 Ba 23.13828485 3.32476426 0.05414513 -0.01750758 0.17136969 -0.23640471 Ba 23.05242004 0.01531096 3.31233712 0.05371720 -0.22094033 0.19230977 Ba 19.77249519 3.36821494 3.29333176 0.06357911 0.14151615 0.20761109 Ba 26.45604213 0.05432540 0.01807100 -0.11854115 -0.20040355 -0.16922797 Ba 29.80792548 3.26828325 0.02880879 0.15330939 0.13971840 -0.18115853 Ba 29.77472206 0.00720466 3.35744093 0.16728892 -0.17041938 0.11746100 Ba 26.39676540 3.29450050 3.33967306 -0.12975794 0.18578595 0.14542758 Ba 0.05270785 6.56683311 0.03196622 -0.20155212 0.03790352 -0.20991777 Ba 3.30754155 9.88958662 0.02807644 0.15130096 0.02851148 -0.26218050 Ba 3.31012109 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6.68168727 0.00003371 -0.16526303 -0.04498642 -0.17968784 Ba 29.75212216 9.88505115 0.02233047 0.17813701 0.02561596 -0.16469197 Ba 29.71959360 6.51016380 3.34733850 0.19729171 0.07959318 0.11419640 Ba 26.50632911 9.98029284 3.28549985 -0.25506742 -0.12815816 0.21550508 Ba 0.00288464 13.20833407 0.06213432 -0.15458187 0.00819142 -0.19553813 Ba 3.29883511 16.53302407 0.00661996 0.13524989 -0.03293938 -0.21201868 Ba 3.33230441 13.17743690 3.32129054 0.18726796 0.10274577 0.22430647 Ba 0.00334472 16.52975388 3.26949348 -0.18897502 0.01336761 0.19643132 Ba 6.55364612 13.18215146 0.04844557 0.05601562 0.08909340 -0.20967788 Ba 9.94034018 16.60115674 0.06331624 -0.04244096 -0.08937453 -0.19505916 Ba 9.87600184 13.25874049 3.25704099 0.05081263 0.01766013 0.33469029 Ba 6.55268233 16.58508037 3.30742211 0.07182218 -0.07433605 0.25331114 Ba 13.20052539 13.18993927 0.04552302 0.00277613 0.03892963 -0.14673124 Ba 16.47517207 16.58339929 0.02951110 0.08732702 -0.04243161 -0.16177910 Ba 16.58155508 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6.56674665 19.78401008 0.03411011 0.06764138 0.07373751 -0.18225876 Ba 9.92313590 23.19839664 0.02003452 0.00405409 -0.08833948 -0.18619005 Ba 9.96276372 19.84133093 3.28567326 -0.04515835 0.02949857 0.24689155 Ba 6.62276796 23.18229547 3.26330990 0.03395030 -0.09296050 0.30212511 Ba 13.21269945 19.81177832 0.05480019 0.01726389 0.08314107 -0.24084459 Ba 16.52889580 23.14678969 0.01320970 0.02178131 -0.07012824 -0.19436970 Ba 16.51698952 19.89470090 3.36399828 0.07498813 -0.07211510 0.19426214 Ba 13.28060316 23.07991734 3.29603631 -0.07216511 0.00940576 0.27777507 Ba 19.84451592 19.84208252 0.05072414 -0.03136080 -0.00055508 -0.14618798 Ba 23.21306856 23.12812463 0.04075459 -0.11272859 0.00761712 -0.17446677 Ba 23.14162238 19.86515746 3.24863015 -0.05247343 -0.02046290 0.32780608 Ba 19.79649363 23.21584947 3.34466702 0.06554849 -0.08287781 0.13453796 Ba 26.48549066 19.86933990 0.01757819 -0.19274329 -0.05029866 -0.24954450 Ba 29.70468835 23.15810138 0.06138689 0.21133123 0.00323596 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