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=-44.29794049655346 stress="-0.0003558167281211638 -0.00010425532896672904 -3.6030450364155934e-05 -0.00010425532896672904 -0.00020513917037614127 -0.0002575750289850694 -3.6030450364155934e-05 -0.0002575750289850694 -0.00031817761820683533" free_energy=-44.29794049655346 pbc="F F F" Ti 20.91870436 21.04860922 21.20118821 -0.07759024 -0.01308229 -0.18799714 Ti 22.70960170 22.31143450 22.33833517 -1.85661638 7.42504247 1.34852724 Ti 23.78829595 20.83509776 21.14041416 2.42300754 -3.96843464 -1.91917930 Ti 25.27812781 22.51878885 22.60054414 3.03779753 2.08741518 -1.74443877 Ti 20.87679405 23.95894820 21.13640716 -0.19301713 -2.19358576 0.69900748 Ti 22.56504129 25.20865944 22.36550211 -2.80427861 6.58638641 3.50277392 Ti 23.78802619 24.35410003 21.18584377 4.28657139 -3.30740486 -4.07273043 Ti 25.68362810 25.69581920 22.64685009 -2.59216601 -2.37629845 0.25252372 Ti 21.26959405 21.43604902 23.85402479 -5.82270408 -4.34079414 -3.22343494 Ti 22.43588853 22.27711863 25.65300231 3.88195079 3.49884991 4.69848546 Ti 24.22214033 20.95774659 24.12140880 -5.34205858 -6.13142553 -4.01950455 Ti 25.45789336 22.38825682 25.27041603 3.33389698 6.04735248 3.51559627 Ti 21.19178619 24.17895518 24.29140871 -2.86898248 -1.96714341 -2.14023039 Ti 22.61455359 25.53253581 25.64904689 1.36730811 0.77010892 0.72195493 Ti 23.78091226 24.10609294 23.96603997 1.88434561 -2.70835586 1.62273498 Ti 25.30598025 25.40500929 25.30947001 1.34253554 0.59136956 0.94591150