256 Lattice="26.754791712077903 0.0 0.0 0.0 26.754791712077903 0.0 0.0 0.0 26.754791712077903" Properties=species:S:1:pos:R:3:forces:R:3 energy=-287.0748396995705 stress="-0.0002392541405791753 4.619067269965325e-05 -5.932008399990592e-06 4.619067269965325e-05 -0.00025085362235074526 -6.269068958659071e-06 -5.932008399990592e-06 -6.269068958659071e-06 -0.0002523574574918419" free_energy=-287.0748396995705 pbc="F F F" Ba 0.00155632 0.01156344 0.04066198 -0.10818539 -0.09253152 -0.09879029 Ba 3.31724787 3.34132645 0.00774035 0.19201653 0.12769991 -0.20319592 Ba 3.28109373 0.05332357 3.36112275 0.20467664 -0.21831214 0.13326839 Ba 0.05542780 3.38006820 3.35715237 -0.26220828 0.12198422 0.12213575 Ba 6.64832768 0.02546443 0.01328431 0.02673136 -0.13030462 -0.11458208 Ba 9.99558468 3.39061089 0.01846036 0.05980304 0.11546169 -0.15513314 Ba 10.06624457 0.02280021 3.33039522 -0.03148198 -0.19130236 0.14610918 Ba 6.76742649 3.30099908 3.40720409 -0.06603749 0.23104151 0.14482989 Ba 13.33482075 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6.74049084 13.37054356 0.00169704 -0.06926163 0.02827426 -0.13309311 Ba 10.08204170 16.66958873 0.03506157 -0.03325123 0.02788020 -0.14680300 Ba 10.07377242 13.32014165 3.29551811 -0.01163959 0.04672695 0.32376057 Ba 6.75227015 16.65358101 3.39525647 -0.03584603 0.00290372 0.16016449 Ba 13.38243755 13.28763117 0.06555845 0.04926856 0.02940984 -0.18567069 Ba 16.67936957 16.76705916 0.03965921 -0.02582699 -0.08710685 -0.11858829 Ba 16.68342342 13.38462057 3.38600843 0.02178769 0.00254605 0.16509605 Ba 13.32156334 16.66200688 3.32951072 0.05347294 0.02529357 0.26584823 Ba 20.07375320 13.43702728 0.05300107 -0.20620638 -0.04705081 -0.17344817 Ba 23.47442025 16.70759099 0.05192870 0.13000662 0.01528579 -0.16817708 Ba 23.37513822 13.39456077 3.28360942 0.17649446 0.01355025 0.27390488 Ba 20.09599502 16.73337244 3.36971812 -0.25734613 -0.09308864 0.22458883 Ba 0.02023944 20.06035860 0.02209944 -0.16696626 -0.07761002 -0.19899890 Ba 3.40989296 23.46028369 0.02618287 0.09437143 0.14965242 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