../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner C Fe AB2_oP6_58_a_g a b/a c/a x2 y2 standard 1 4.5942 1.0976013 0.64781681 0.25388226 0.65830555 Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000