32 Lattice="79.15010261535645 0.0 0.0 0.0 79.15010261535645 0.0 0.0 0.0 79.15010261535645" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1.461305014962188 stress="-4.332809016961501e-06 4.7475663041465683e-07 -8.464152876574458e-07 4.7475663041465683e-07 -4.986304402630566e-06 -1.293874671679244e-06 -8.464152876574458e-07 -1.293874671679244e-06 -5.286193635280571e-06" free_energy=-1.461305014962188 pbc="F F F" Kr 39.48263205 39.66768030 39.66709227 -0.02121157 -0.02966105 -0.04790409 Kr 42.57650877 42.24470277 39.46198841 -0.03509920 0.08450255 -0.00374073 Kr 42.22542065 39.68658966 42.32961058 0.05191378 -0.07297483 -0.00142072 Kr 39.43878727 42.41749806 42.25879445 -0.01834140 0.04624010 0.02018370 Kr 45.12595844 39.54084147 39.53259320 0.03403123 -0.04300813 0.00970022 Kr 48.09456578 42.15905688 39.63022143 0.00580099 0.04504461 -0.02695985 Kr 47.87877461 39.76069367 42.55671049 0.04920373 -0.19328037 -0.16132862 Kr 45.38165348 42.56502336 42.52421576 -0.10712890 -0.05412956 -0.03109593 Kr 39.55257100 45.37551534 39.45340530 0.00610638 -0.04247132 -0.02937458 Kr 42.57681019 48.04881219 39.70255323 -0.04836398 0.02972108 -0.07227262 Kr 42.35128637 45.19341889 42.33394200 0.02926507 -0.04518212 -0.01904693 Kr 39.53824200 47.96230013 42.21052071 -0.00864621 0.05627025 0.02532661 Kr 45.38845189 45.37775938 39.81789190 -0.08611692 -0.09715358 -0.18070451 Kr 48.15922404 48.08253262 39.68636821 0.01118743 0.02934346 -0.00903809 Kr 47.87284633 45.31704085 42.37354066 0.17590125 -0.06133537 0.04352016 Kr 45.06694694 47.90673276 42.41318734 0.04140180 0.12429499 0.07403610 Kr 39.45170719 39.63953182 45.28137945 -0.04340989 -0.05550377 -0.06196083 Kr 42.24799741 42.21723117 44.98992852 0.05158439 0.08965926 0.07202818 Kr 42.26956418 39.44289047 47.90265392 0.02274063 -0.03075298 0.01379692 Kr 39.50895961 42.18847858 48.01019277 -0.00156508 0.07035003 0.03130177 Kr 45.45546309 39.61191951 45.33807106 -0.11347059 -0.03782430 -0.00428045 Kr 48.27190835 42.17344496 45.04950285 0.04977603 0.19718656 0.13698935 Kr 48.08774084 39.78812994 48.05272956 0.02816247 -0.01470423 0.04763813 Kr 44.93063751 42.25226310 48.09146390 0.00901514 0.06001039 0.00074353 Kr 39.76814752 45.38021613 45.00556888 -0.06154905 -0.06747670 0.03727888 Kr 42.57866780 47.99279757 45.33688561 -0.02962778 0.06807879 -0.07744278 Kr 42.22034444 45.46428171 48.10716945 0.08600513 -0.20750268 0.03573046 Kr 39.68640847 47.91127729 47.88309319 -0.13474172 0.13077732 0.02536282 Kr 45.26906734 45.27424256 45.15830564 -0.05617610 -0.06063059 0.03705328 Kr 48.11808351 47.97608639 44.91967110 0.01219123 0.06377587 0.04968839 Kr 47.88766116 45.32064570 47.86154953 0.05580521 -0.05250594 0.02717055 Kr 45.09140877 47.83999141 48.12718285 0.04535648 0.07084225 0.03902165