../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Ca O Si A2B4C_tI14_139_e_ce_a a c/a z3 z4 standard 1 3.6069 3.2521556 0.64641219 0.8446022 Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000