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=-48.56333289473658 stress="0.00013047512081442315 0.00014514262986681397 -3.938889216795801e-05 0.00014514262986681397 0.00033933461030493544 0.00015287693819002258 -3.938889216795801e-05 0.00015287693819002258 0.0003753641567828487" free_energy=-48.56333289473658 pbc="F F F" Ti 21.24086355 21.12234038 20.84259551 1.43781416 3.55654761 1.60608491 O 22.49780681 22.71694257 22.05464085 2.98112605 -7.85019622 0.42238183 Ti 24.12107699 20.72318866 21.04981513 0.87540906 2.90720482 1.84441939 O 25.54193268 22.30929062 22.31572473 -2.26328654 -2.75023717 -2.38671874 O 21.17244087 23.98808652 21.24037075 -5.03139055 0.01491441 -3.92609008 O 22.14185736 25.45748709 22.55706737 1.04691446 2.00872978 3.38098886 Ti 24.18420533 24.28084138 21.28266400 -0.89358000 -0.61562526 6.95620074 O 25.65194692 25.54230740 22.51595141 -0.62905257 0.12798316 -2.29693813 Ti 20.77589069 20.88635199 23.83498687 1.19860967 1.21424497 -0.00890717 O 22.74404172 22.51542809 25.61940476 -5.39392274 0.59123834 -1.52028633 Ti 24.26304193 21.01321109 24.21097904 0.90938700 6.06120898 1.62836794 O 24.96261785 22.39181066 25.29303810 2.88674909 -3.31024324 -0.31245536 Ti 21.03585619 23.74702507 24.19460637 3.91627023 -0.10796444 -2.55775106 Ti 22.33383177 25.32433566 25.67928512 1.09945647 -1.97271954 -1.68675448 O 24.17848097 24.12853427 23.79424681 -1.22036235 2.42098284 1.66865565 Ti 25.28782022 25.45521656 25.69451460 -0.92014144 -2.29606904 -2.81119796