16 Lattice="42.0 0.0 0.0 0.0 42.0 0.0 0.0 0.0 42.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=19.10599365778726 stress="6.908595354452382e-05 2.7427927402422903e-05 -3.1347765497093096e-06 2.7427927402422903e-05 -1.242919806211352e-05 2.9549293001010066e-05 -3.1347765497093096e-06 2.9549293001010066e-05 7.209877400518609e-05" free_energy=19.10599365778726 pbc="F F F" Ti 21.23171545 21.18272929 21.06807595 0.26205981 -0.10789078 0.14396450 Ti 22.85521655 22.42485375 22.62990665 0.47192765 -1.64058945 -0.24614528 Ti 23.78220450 21.28278197 21.06210000 -0.21037723 0.38138085 1.03978932 Ti 25.48861752 22.32702941 22.68077289 -0.89219254 -0.66344106 0.08524422 Ti 21.04852473 24.05473499 21.12508192 0.26153095 0.61393899 0.15417890 Ti 22.63661615 25.40480033 22.37719504 0.37571429 -0.67865261 -0.27754863 Ti 23.79869006 24.11041876 20.82016324 -0.25659457 0.77782757 0.30332014 Ti 25.33533445 25.15482519 22.43267099 -0.56511510 -0.18871444 -0.25390560 Ti 21.03369179 21.02598936 23.72329650 0.69971645 0.26439460 0.10874890 Ti 22.33616671 22.40583543 25.25559716 -0.45082366 -0.30834776 -1.11911751 Ti 23.70178472 21.29874826 23.59521816 -0.00414580 0.65217094 -0.37377132 Ti 25.38090187 22.36136659 25.55835534 0.44448539 -0.52180881 0.25845213 Ti 20.74645637 23.98193431 23.92001865 -0.06854639 0.39182783 0.49254920 Ti 22.61119363 25.20342959 25.12371586 -0.14189442 -0.28419749 -0.45374613 Ti 23.99793547 24.28187239 24.01001192 0.27120465 1.15989047 0.21186546 Ti 25.48453339 25.54028193 25.37793365 -0.19694949 0.15221116 -0.07387830