500 Lattice="20.129160502661712 0.0 0.0 0.0 20.129160502661712 0.0 0.0 0.0 20.129160502661712" Properties=species:S:1:pos:R:3:forces:R:3 energy=-3850.1892197558814 stress="-0.006632905162421574 1.4433964620425944e-05 8.019041647876767e-05 1.4433964620425944e-05 -0.006647397978253008 -0.0002364619441607633 8.019041647876767e-05 -0.0002364619441607633 -0.006504903167795464" free_energy=-3850.1892197558814 pbc="F F F" W 0.01826815 0.00616613 0.02511438 1.61094872 1.58613558 1.56418700 W 1.97999861 2.03900076 0.00735385 -0.55920461 -1.00804752 0.10885633 W 1.97431664 0.00188425 2.01295971 -0.32337086 0.06806476 -0.64326465 W 0.04114919 1.99045220 2.00829254 -0.33278564 -0.55735398 -0.76566734 W 3.99258569 0.01738484 0.03352957 -0.04441444 1.29628107 1.17617310 W 6.00413639 2.04386607 0.01763588 0.20073827 -0.80391661 -0.04370918 W 6.03441939 0.05224331 1.98790302 0.08312799 -0.24708567 -0.69134925 W 4.04377266 2.00733766 2.03878025 -0.54690175 -0.74970535 -0.94564359 W 8.09895315 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