../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Mg Nd A12B_tI26_139_fij_a a c/a x3 x4 standard 1 10.2719 0.5773518 0.64955982 0.7121383 MEAM_LAMMPS_KimLee_2017_MgNd__MO_059320827436_002