../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Ca Si AB2_tI12_141_a_e a c/a z2 standard 1 4.2876 3.153769 0.46019257 Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000