500 Lattice="28.302140986199266 0.0 0.0 0.0 28.302140986199266 0.0 0.0 0.0 28.302140986199266" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.56946589041068 stress="-0.00014280035086489565 -4.350740083943493e-06 2.6507126623493446e-06 -4.350740083943493e-06 -0.00014378105121750373 5.490004940714668e-06 2.6507126623493446e-06 5.490004940714668e-06 -0.00014135319718907959" free_energy=-44.56946589041068 pbc="F F F" Kr 0.05358938 0.00962233 0.00747201 -0.01037529 -0.00804532 -0.00338047 Kr 2.80964689 2.80736856 0.02112751 0.01021385 0.01092913 -0.02096709 Kr 2.82277893 0.04496385 2.87156827 0.00608533 -0.02990143 -0.00719305 Kr 0.05131066 2.83046481 2.87807687 -0.02687031 0.01069132 -0.01129417 Kr 5.63118343 0.01698288 0.03620581 0.00226267 -0.01188677 -0.01569445 Kr 8.53473097 2.82788766 0.04120155 -0.02404959 0.01455630 -0.01607765 Kr 8.42555381 0.05323135 2.83370724 0.01597746 -0.01829965 0.01188073 Kr 5.61030147 2.83809347 2.77928568 0.01734839 0.01551194 0.02743664 Kr 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22.66565848 5.65103139 0.04500722 -0.01040435 0.01003570 -0.01940899 Kr 25.50359139 8.52593947 0.03142792 0.00653056 -0.00548476 -0.01078305 Kr 25.43573147 5.69766494 2.79514390 0.01449079 -0.00993776 0.02227563 Kr 22.63879115 8.53875150 2.87697048 -0.01768913 -0.01246101 -0.00907229 Kr 0.03911377 11.34026496 0.03759764 -0.01796275 0.00507744 -0.01931727 Kr 2.85982299 14.12729941 0.05446868 -0.00992887 0.01074245 -0.02846425 Kr 2.82558132 11.29277941 2.84739468 0.01563451 0.01089080 0.00705516 Kr 0.04826188 14.13282321 2.82358455 -0.02620380 0.00880691 0.00860856 Kr 5.62855744 11.38661730 0.04869028 0.01015319 -0.01831973 -0.02067845 Kr 8.54017511 14.12777669 0.04291512 -0.01094349 0.01529440 -0.01423638 Kr 8.54040381 11.30545613 2.77549938 -0.01788439 0.01146358 0.04636330 Kr 5.61500676 14.17088357 2.78570244 0.02761424 -0.00958942 0.04389261 Kr 11.26750151 11.33691811 0.03673700 0.02267973 -0.01242571 -0.02702480 Kr 14.15956807 14.10356534 0.03002488 0.00522649 0.01797722 -0.01544797 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