1372 Lattice="45.76117609909187 0.0 0.0 0.0 45.76117609909187 0.0 0.0 0.0 45.76117609909187" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1884.276824246781 stress="-9.12036375161065 1.0380265564849882 -0.7017184794747138 1.0380265564849882 -9.073017531306505 -2.3505785147893903 -0.7017184794747138 -2.3505785147893903 -8.997482440353775" pbc="F F F" Ba 0.04081613 0.01278540 -0.03884571 -0.13437822 -0.17062508 -0.13733068 Ba 3.25916296 3.23385700 0.04783383 0.20509519 0.18884864 -0.31703761 Ba 3.30121806 0.05245732 3.31272981 0.09999257 -0.30019967 0.12103978 Ba -0.05162787 3.21676931 3.23180425 -0.29770364 0.14845647 0.17167019 Ba 6.56801782 -0.04494534 0.04063623 0.01655581 -0.21183412 -0.18872904 Ba 9.78217831 3.24786322 0.00156880 0.07865623 0.18845431 -0.29027010 Ba 9.89252092 0.02263789 3.31706870 -0.06600347 -0.31206980 0.11864013 Ba 6.63778277 3.26721956 3.24050395 -0.08951190 0.27480893 0.25871417 Ba 13.08987727 0.01598651 0.04639897 -0.02797831 -0.23450832 -0.27181895 Ba 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32.70018835 0.27959101 -0.08939230 -0.01581212 Ba 42.50010412 32.61150005 36.01548271 0.18350734 0.07468929 -0.12920950 Ba 39.27546952 35.99434237 35.95335162 -0.27469593 -0.09729602 0.03073030 Ba -0.01130117 39.26346270 32.70420264 -0.22343726 -0.21530973 -0.01596677 Ba 3.29175334 42.48712162 32.65970964 0.09867961 0.21138704 0.06206632 Ba 3.21044406 39.20729683 36.01582676 0.31926616 -0.12862996 -0.10170136 Ba -0.00669663 42.46667597 36.00734121 -0.18913253 0.25021124 -0.06451193 Ba 6.56351746 39.20370215 32.72949652 -0.01046441 -0.15460811 -0.04597955 Ba 9.80853809 42.47340304 32.63283098 0.03280098 0.21419290 0.05485569 Ba 9.81312618 39.28169394 35.94099773 0.04630402 -0.26562687 -0.04940377 Ba 6.50332031 42.53149425 35.99129884 0.04848744 0.19972712 -0.10656807 Ba 13.02914330 39.16849877 32.63216865 0.05629589 -0.15930658 0.09449916 Ba 16.37460134 42.47953112 32.65063132 -0.03258563 0.19595896 -0.02686551 Ba 16.39436336 39.21631175 35.97875360 -0.08963947 -0.23975562 -0.10107625 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0.07687856 0.09678708 0.23861343 Ba 39.17590459 6.58692631 39.28774901 -0.18195826 -0.12331833 -0.30522989 Ba 42.43015982 9.76033834 39.25769082 0.29614965 0.08275122 -0.16741678 Ba 42.47069934 6.53138020 42.46282670 0.22754819 -0.02438426 0.23370374 Ba 39.20667995 9.74819157 42.50946406 -0.17468155 0.09137607 0.27867431 Ba 0.06410750 13.03258926 39.20864171 -0.29831524 0.09502616 -0.20345862 Ba 3.29758005 16.30622756 39.26699674 0.17178224 0.08261269 -0.33183829 Ba 3.26807245 13.05857316 42.51730726 0.16179419 0.02428417 0.30872804 Ba -0.00422379 16.25823980 42.47337391 -0.21046210 0.05182923 0.18529125 Ba 6.53401274 13.16643290 39.28464177 0.11201810 -0.09790758 -0.36485442 Ba 9.75148073 16.36009443 39.17370377 0.08471548 -0.05236050 -0.16961756 Ba 9.86495376 13.05751868 42.54778435 -0.01392266 0.03324475 0.15309368 Ba 6.48495560 16.31553408 42.53879143 0.14596497 0.03779674 0.24849508 Ba 13.11141417 13.01075621 39.20291931 -0.10208265 0.06683945 -0.25551933 Ba 16.31738732 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35.90167155 19.59433156 42.51271663 0.04366814 0.05372003 0.21926097 Ba 32.73353424 22.89123046 42.45874914 -0.05975365 0.01357005 0.25240082 Ba 39.28600263 19.59503362 39.27835055 -0.34977078 0.08083854 -0.37541480 Ba 42.52452789 22.89414898 39.25708183 0.24929588 -0.03518411 -0.19431071 Ba 42.45800032 19.55943281 42.48395207 0.27481190 0.03339104 0.25790746 Ba 39.28713766 22.84993971 42.45904369 -0.27247349 0.00342012 0.27682563 Ba 0.05437310 26.17116693 39.18514057 -0.25638462 -0.02070727 -0.07663034 Ba 3.29669035 29.46528041 39.23729715 0.17393557 -0.07456021 -0.24450539 Ba 3.25503733 26.08658386 42.50257733 0.18303390 0.05175549 0.22316157 Ba 0.05000723 29.45946539 42.51866859 -0.21794542 -0.06067304 0.18238272 Ba 6.58874155 26.15808011 39.26548857 -0.06100452 -0.05410062 -0.22305355 Ba 9.74525922 29.38966817 39.24270193 0.09605023 0.07879114 -0.27145352 Ba 9.85818491 26.09902045 42.54257092 -0.09811489 0.02253038 0.21781250 Ba 6.47960646 29.44875449 42.44685185 0.08463965 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