256 Lattice="26.729541778564453 0.0 0.0 0.0 26.729541778564453 0.0 0.0 0.0 26.729541778564453" Properties=species:S:1:pos:R:3:forces:R:3 energy=-288.8682077616879 stress="-0.00029408399801596034 -4.808588305954973e-06 -1.0190617845942836e-05 -4.808588305954973e-06 -0.0002856250161217604 1.961603355454675e-05 -1.0190617845942836e-05 1.961603355454675e-05 -0.0002965389903746756" free_energy=-288.8682077616879 pbc="F F F" Ba 0.04382195 0.03824863 0.03521411 -0.12147972 -0.13084669 -0.11852635 Ba 3.30043670 3.32690385 0.00629606 0.24137893 0.15785948 -0.20572504 Ba 3.28131136 0.01514508 3.40034222 0.23850350 -0.22173961 0.07214257 Ba 0.03474756 3.32391849 3.32736686 -0.25566903 0.17225691 0.15765211 Ba 6.64849483 0.00607755 0.05769729 -0.03041850 -0.14629650 -0.13528120 Ba 9.97907776 3.27645147 0.00322300 0.06256033 0.22757467 -0.18200010 Ba 9.99301012 0.01702503 3.29582458 0.03246543 -0.19583264 0.22473212 Ba 6.74642804 3.36448265 3.36803278 -0.03213154 0.18374238 0.17979312 Ba 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6.72824477 13.29475061 0.00822242 -0.04682510 0.04598128 -0.10864920 Ba 9.95826259 16.72319652 0.05029012 0.10762094 -0.08143980 -0.14424397 Ba 10.01941161 13.37067636 3.40212294 0.05113189 -0.00362245 0.12594577 Ba 6.71291688 16.72306159 3.31625277 -0.06439144 -0.08805506 0.26563373 Ba 13.43047630 13.31933022 0.06486203 -0.13913818 0.09080727 -0.12025418 Ba 16.70717722 16.74202396 0.00177265 -0.06321453 -0.04840501 -0.16301214 Ba 16.71456069 13.33829177 3.28129364 -0.08042027 0.00202518 0.32670956 Ba 13.44097493 16.74320175 3.37459532 -0.08023275 -0.07348549 0.18936911 Ba 19.99256511 13.46245800 0.04089806 -0.11363700 -0.09237883 -0.22019681 Ba 23.41712594 16.69873598 0.03250503 0.11793403 0.00396644 -0.15458226 Ba 23.34982880 13.41012198 3.28565885 0.16483942 -0.05478742 0.20752151 Ba 19.98661863 16.64848362 3.37494774 -0.12924940 0.04857094 0.20905668 Ba 0.06640290 20.06380269 0.01320043 -0.21453687 -0.10303131 -0.19381373 Ba 3.28050430 23.44117451 0.00602308 0.15833459 0.15334233 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