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=-49.689759446556074 stress="0.00021127138672506144 -3.315089506926225e-05 1.627955897839029e-05 -3.315089506926225e-05 0.00022305055326220976 6.814560348271494e-05 1.627955897839029e-05 6.814560348271494e-05 0.00016506061804362392" free_energy=-49.689759446556074 pbc="F F F" Ti 21.02015752 20.87970777 21.27711528 -2.51037632 -1.58747461 -3.29375112 Ti 22.37871118 22.25213077 22.23125112 7.67839111 3.85860658 4.32281045 C 23.71824351 21.13616082 20.95703250 -0.75663804 0.77222325 0.27443786 Ti 25.43691150 22.48153195 22.85309859 0.36254404 0.18729957 -1.78138791 Ti 21.06980279 23.95460942 21.30438625 -0.92402282 1.61513052 0.10758069 C 22.69805745 25.62961200 22.38709135 0.36959732 -2.33971901 -0.78856951 Fe 24.15720406 23.96636187 20.88507600 -0.46256393 0.62858359 2.53875262 C 25.79768454 25.48273691 22.18923703 -1.40527487 -2.36934903 -0.10532367 Fe 21.31810419 20.97011124 23.70220318 -0.97156554 -2.06697819 2.28373923 Fe 22.30698229 22.35541431 25.39917148 0.07900232 0.87453934 -1.71939651 Fe 24.26235339 20.84838096 24.16711779 -1.21126103 0.85594663 0.87520796 Fe 25.71211731 22.72528671 25.79594673 -1.09786143 0.53920129 -1.45715633 C 21.15710459 23.99042854 23.85687199 2.87800254 -2.04581669 -0.95222455 C 22.47664413 25.74122900 25.52201293 1.06938464 -1.55081359 -1.11861740 Ti 23.81634348 23.92534241 23.98566276 -1.71009878 4.71744878 1.53434713 C 25.31443107 25.54376171 25.22051529 -1.38725922 -2.08882843 -0.72044896