../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Al Ti A2B_oC12_65_acg_h a b/a c/a x3 x4 standard 1 12.1779 0.32459619 0.33577218 0.67226996 0.84252523 MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002