../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner C A_hP4_194_f a c/a z1 standard 1 2.5124 1.6642254 0.062750617 Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001