../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Mo Se A3B4_hR14_148_f_cf a c/a x1 x2 y2 z2 x3 y3 z3 standard 1 9.7669917 1.165296 0.2159915 0.22839732 0.41233916 0.54412177 0.38390483 0.12651742 0.74132724 Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001