500 Lattice="36.28125122268622 0.0 0.0 0.0 36.28125122268622 0.0 0.0 0.0 36.28125122268622" Properties=species:S:1:pos:R:3:forces:R:3 energy=-291.38339518691697 stress="-5.760414863643049e-05 -1.16149661861562e-06 -5.0982451801713045e-06 -1.16149661861562e-06 -5.9224388646566035e-05 -2.411806253805949e-06 -5.0982451801713045e-06 -2.411806253805949e-06 -5.556490084620832e-05" free_energy=-291.38339518691697 pbc="F F F" K 0.01438518 0.03120617 0.04524445 -0.05704721 -0.06649266 -0.06632095 K 3.68989762 3.61936649 0.00740734 0.05367887 0.05950464 -0.13038449 K 3.64281293 0.06673802 3.69304818 0.07705320 -0.14844440 0.03891081 K 0.02508669 3.56354627 3.64108277 -0.13829686 0.09634089 0.05991133 K 7.21926481 0.00157856 0.00348192 0.03208530 -0.08695943 -0.07117792 K 10.85102053 3.68644995 0.01375383 -0.00256396 0.04536720 -0.11999977 K 10.95532225 0.03732165 3.67463599 -0.03685881 -0.12855810 0.04807439 K 7.28953121 3.63111922 3.69764054 0.01311699 0.08815630 0.07603207 K 14.46603155 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