../../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 ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000