4 Lattice="3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=21.81600903726913 stress="-1.3331220171714593 0.17695408402004675 0.2085394242576895 0.17695408402004675 -1.3805412853167884 -0.02487226678699036 0.2085394242576895 -0.02487226678699036 -2.1924009843691903" free_energy=21.81600903726913 pbc="F F T" O 0.20070203 0.28187239 0.01001192 -17.43669745 -10.99488104 15.06988736 O 1.48453339 1.60170120 2.87793365 11.92504705 10.47091892 4.47722308 O 1.21904386 0.00082602 1.74624097 19.51864453 -16.90529572 -11.62246482 O 0.14302402 1.35498893 1.61042859 -14.00699414 17.42925783 -7.92464563