../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner P A_oI4_74_e a b/a c/a z1 standard 1 5.0446 0.67773461 0.7362328 0.20058005 Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000