../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Si A_cP46_223_cik a x2 y3 z3 standard 1 10.227 0.68367841 0.30783925 0.1171895 Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000