../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Si A_cP46_223_cik a x2 y3 z3 standard 1 10.227 0.68367841 0.30783925 0.1171895 EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000