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=-45.388463002123636 stress="0.00020991781211862436 0.00021355811287675246 -3.741316836838712e-05 0.00021355811287675246 0.000261145254185265 -4.313360335775585e-05 -3.741316836838712e-05 -4.313360335775585e-05 0.00010503782573350524" free_energy=-45.388463002123636 pbc="F F F" Fe 20.78649650 21.19989723 21.34697644 0.06160644 -0.66149979 -0.09745615 Ti 22.37425859 22.65720406 22.26564846 1.00800677 3.71950915 4.17900380 Ti 23.67112379 21.50152586 20.98314716 2.18901740 -1.68827480 -1.94402620 Fe 25.36065667 22.92640858 22.32455748 -1.70458946 1.89846057 -1.85323530 Fe 20.76703015 23.56375946 20.87362813 -1.13514133 0.78720135 0.16884154 C 22.10492573 25.76235339 22.31801320 -0.67353115 -2.19514140 0.84721728 C 24.36591567 24.21211731 20.94968690 0.66520621 -3.57542021 2.34022735 C 25.79594673 25.65710459 22.49042854 -1.02511902 -1.86251788 1.09500503 Ti 20.85687199 20.97664413 24.14518447 1.89270765 1.73074659 -0.28770859 C 22.35427893 22.04683948 25.54570271 0.30188172 0.45976913 -0.59892568 C 23.94197524 20.81443107 24.04376171 0.06335266 1.84905432 -1.17053976 Ti 25.22051529 22.69273990 25.30722932 3.19670858 -5.31494676 4.16170441 Fe 20.76172667 24.30176123 24.02869134 2.21305973 0.17751329 -0.97015200 C 22.73110688 25.49816022 25.51283276 1.12091985 -1.47591643 -1.41456458 Ti 24.20071341 23.82858036 24.14720807 -7.27565829 7.40635095 -4.01169954 Fe 25.58942344 25.45706424 25.53583473 -0.89842775 -1.25488808 -0.44369160