864 Lattice="16.187742233276367 0.0 0.0 0.0 16.187742233276367 0.0 0.0 0.0 16.187742233276367" Properties=species:S:1:pos:R:3:forces:R:3 energy=-4620.13017148315 stress="-0.023765768032347718 -0.0007494525582920292 -0.00031185024804386433 -0.0007494525582920292 -0.022877145131377934 -0.0007914700372524796 -0.00031185024804386433 -0.0007914700372524796 -0.023365129576494535" pbc="F F F" C 0.00109621 0.00762369 0.00550866 2.41638867 2.74851234 2.44703920 C 1.34136109 1.33213951 0.00313870 -0.03543531 -0.48082895 -0.57737893 C 1.35449078 0.01530670 1.37542075 0.11763996 -0.61223531 0.24194512 C 0.00990229 1.31819062 1.32347468 -0.64438304 -0.55326077 -0.41859340 C 2.67596323 0.02116068 0.01203680 0.49804080 5.77171728 5.58100661 C 4.03284946 1.32323955 0.03970483 -0.33796862 -2.27253723 -0.66305446 C 4.02735443 0.00104032 1.33746790 -0.30090397 -0.70322782 -1.86478205 C 2.67175142 1.37143185 1.36278034 -0.91259693 -2.08094326 -2.88599866 C 5.40771470 0.02271959 0.00270725 0.25727068 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