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=-25.179931422945394 stress="-0.00043167648819830484 -9.089470685892735e-05 -1.2618944605417393e-05 -9.089470685892735e-05 -0.0006206484995731166 -4.35797846467671e-05 -1.2618944605417393e-05 -4.35797846467671e-05 -0.0006583876642691473" free_energy=-25.179931422945394 pbc="F F F" Ti 21.14015526 20.87503672 20.90179826 -0.07046220 0.22227522 0.25591806 Ti 22.24396547 22.59073906 22.77219963 5.96985188 -2.11834850 -7.44597424 Ti 23.93381326 21.13132919 21.25978669 -1.58315927 -2.08738019 -3.21078505 Ti 25.22592512 22.20506599 22.88435920 9.50148834 3.65849586 -4.92619926 Ti 20.90631681 23.98428497 21.07772642 0.03414688 0.16400421 -1.25066870 Ti 22.44809454 25.70547830 22.83341666 1.34277621 0.83671105 -1.67246784 Ti 24.18190327 23.82183498 21.21219253 -2.33412381 0.12025940 -2.33593709 Ti 25.42485375 25.62990665 22.28220450 0.83939048 0.95194153 1.31850542 Ti 21.28278197 21.06210000 24.01156224 -2.98016824 -5.43388362 0.57172738 Ti 22.32702941 22.57034430 25.54852473 1.85715344 -0.01727217 4.32332572 Ti 24.05473499 20.91561068 23.85566001 -5.31908288 -7.31640913 3.92826645 Ti 25.40480033 22.37802106 25.29869006 2.80556035 -0.61914921 5.04039576 Ti 21.11041876 23.76735611 23.83533445 -8.15272358 5.29539405 3.47883822 Ti 22.24148635 25.44110502 25.38882030 0.84707670 0.90776071 1.98908167 Ti 24.02598936 23.72329650 24.01656150 -3.75632826 3.35761179 -1.25644790 Ti 25.31917426 25.25559716 25.20178472 0.99860397 2.07798900 1.19242140