../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Mo Se AB2_hP6_194_c_f a c/a z2 standard 1 3.3324 4.1318569 0.62815238 Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001