../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner 
Ca
A_tI2_139_a
a c/a
standard
2
4.5185 0.90056435
3.8933 1.4073408
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000