../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner O Ti A2B_oP12_60_d_c a b/a c/a y1 x2 y2 z2 standard 1 4.6143 1.2117331 1.0891793 0.33631896 0.77264968 0.38291915 0.58163385 Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000