../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Mo Se AB2_hP6_194_b_f a c/a z2 standard 1 3.333 4.2328533 0.63095083 Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001