32 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=113.8842508201997 stress="-0.00606270429041684 -7.671034002430263e-05 0.00017901855704254482 -7.671034002430263e-05 -0.006371887000852334 3.573131029873311e-05 0.00017901855704254482 3.573131029873311e-05 -0.006251705395356869" free_energy=113.8842508201997 pbc="F F F" Ti 20.98453339 21.10170120 20.87793365 -9.96881361 -10.96466560 -9.62282698 Ti 22.21904386 22.48356292 21.24624097 15.33794733 0.87002646 -18.73181708 Ti 22.64302402 20.85498893 22.61042859 11.51480322 -20.34083923 -6.22340561 Ti 21.20947124 22.35512851 22.55280714 -23.73494521 15.22835987 0.53362680 Ti 23.77399550 20.84655491 20.87241235 1.19522642 -8.27559883 -9.78093609 Ti 25.32230844 22.41049160 20.72286420 11.16387578 -4.64618608 -6.21940254 Ti 25.43858073 20.75205420 22.82578394 13.15608501 -12.35364574 -5.65038516 Ti 24.05988540 22.20245745 22.66431082 -7.84863934 12.37051342 -6.75444205 Ti 20.81425730 23.98844065 21.03277713 -19.55340618 -4.71848488 -16.33357386 Ti 22.39971974 25.37366136 20.96097674 5.29875306 16.67798703 -25.21217266 Ti 22.28219307 24.21813893 22.26716069 21.18005784 -20.93757879 14.68025323 Ti 21.19410236 25.33096497 22.38201197 -27.32953684 24.52830449 5.58443361 Ti 23.90311716 23.72002482 20.77696427 -1.16876108 4.65033455 -8.22334846 Ti 25.41661558 25.46512192 21.22586561 6.58534299 3.77190679 -6.90381412 Ti 25.79391194 23.72614529 22.52103145 12.58023135 14.39669057 -15.22466245 Ti 23.77761356 25.68220204 22.39362841 6.70302207 10.44322615 2.75146940 Ti 21.23573857 21.02724172 23.47758468 -24.87438791 -25.68238721 12.58003836 Ti 22.20296332 22.34887301 24.22083292 20.17036396 1.85967428 -12.56200958 Ti 22.28984966 20.98735431 25.42299150 0.27238872 -15.35021804 16.10107687 Ti 20.90698366 22.68107110 25.32825321 -29.81273560 -11.11505644 19.15888826 Ti 24.13102478 21.09995250 24.26120756 -6.70077299 -26.72011066 -6.91938098 Ti 25.51193751 22.75226748 23.68187883 11.86472286 -9.61218152 17.15244205 Ti 25.54396501 21.07236142 25.70379337 14.66401674 -8.87764084 9.13741369 Ti 24.23854596 22.26922180 25.28229695 -6.38199417 21.61542925 21.33255502 Ti 21.02031036 24.04286775 24.02015752 -21.73239331 5.79561863 -13.38610179 Ti 22.37970777 25.77711528 23.87871118 2.72673720 14.21877736 6.21072618 Ti 22.25213077 23.73125112 25.21824351 24.26600783 8.49403651 20.06006962 Ti 21.13616082 25.26429260 25.62968218 -9.47917049 11.72508489 10.97272297 Ti 24.21980528 24.29977655 24.18543805 -12.27465179 -7.64819929 -8.38710740 Ti 25.45460942 25.57327937 24.09906871 11.65212647 15.23676216 -2.42345710 Ti 25.62961200 24.13661198 25.65720406 10.19343389 -2.42742624 11.29876683 Ti 23.61402943 25.38507600 25.79768454 0.33506578 7.78748696 11.00436103