../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner 
Ca H
AB2_oP12_62_c_2c
a b/a c/a x1 z1 x2 z2 x3 z3
standard
1
5.874 0.6061287 1.1489105 0.76021679 0.8901829 0.64468759 0.5730107 0.026180425 0.32233202
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000