500 Lattice="36.67483970904135 0.0 0.0 0.0 36.67483970904135 0.0 0.0 0.0 36.67483970904135" Properties=species:S:1:pos:R:3:forces:R:3 energy=-271.04755827627145 stress="-5.783872133628963e-05 7.703463210636557e-06 2.4044325293967997e-06 7.703463210636557e-06 -6.111838277309671e-05 2.048571940164891e-06 2.4044325293967997e-06 2.048571940164891e-06 -5.9856623397451496e-05" free_energy=-271.04755827627145 pbc="F F F" K 0.04019763 0.02894629 0.00314938 -0.05721649 -0.05981304 -0.06273235 K 3.65296796 3.71788287 0.06666349 0.07146765 0.06482590 -0.12900800 K 3.67197389 0.03316532 3.64614184 0.05380994 -0.13102482 0.07840689 K 0.02276410 3.61986179 3.66272283 -0.12769109 0.07453895 0.06537409 K 7.27274052 0.03816945 0.04496835 0.01791444 -0.08710592 -0.08857110 K 10.95364841 3.60008697 0.06346165 -0.00096443 0.09250963 -0.10339201 K 10.97049065 0.01254436 3.71843828 0.00116265 -0.11871515 0.04006841 K 7.31354126 3.63416291 3.70279171 0.03189149 0.12312016 0.08390478 K 14.62968539 0.02084111 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