500 Lattice="36.33202855434115 0.0 0.0 0.0 36.33202855434115 0.0 0.0 0.0 36.33202855434115" Properties=species:S:1:pos:R:3:forces:R:3 energy=-288.68462665085735 stress="-5.023390530889602e-05 6.23115663544729e-06 2.1325739587427512e-06 6.23115663544729e-06 -5.144087773427707e-05 2.3148102570717616e-06 2.1325739587427512e-06 2.3148102570717616e-06 -4.845944685513358e-05" free_energy=-288.68462665085735 pbc="F F F" K 0.05616910 0.07050398 0.04993901 -0.07511083 -0.07027523 -0.07201008 K 3.64231876 3.63036934 0.06211757 0.05838993 0.06472055 -0.16276546 K 3.64933931 0.02317800 3.59021827 0.05048349 -0.14663717 0.09678214 K 0.05277422 3.66126227 3.63684885 -0.13513014 0.06072552 0.07975055 K 7.21352026 0.03901439 0.06405549 0.03711667 -0.09956592 -0.10673406 K 10.86941216 3.68235839 0.04672588 0.00682226 0.04637305 -0.11235304 K 10.89554859 0.00599819 3.66594479 0.02616984 -0.10803523 0.05877427 K 7.21078912 3.57040633 3.62464296 0.05692554 0.12204542 0.12175389 K 14.57989751 0.00188196 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