../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Al Ca A3B8_aP22_2_be2i_8i a b/a c/a alpha beta gamma x3 y3 z3 x4 y4 z4 x5 y5 z5 x6 y6 z6 x7 y7 z7 x8 y8 z8 x9 y9 z9 x10 y10 z10 x11 y11 z11 x12 y12 z12 standard 1 9.5291 1.0085947 0.99284298 78.8787 119.6963 81.005 0.83766105 0.499703 0.67269233 0.33983507 0.97407452 0.17599096 0.2014348 0.35079847 0.031821226 0.73069768 0.89296272 0.58038019 0.9005394 0.35218849 0.37835644 0.37935486 0.88905107 0.83236437 0.56075981 0.33034286 0.46049722 0.99730819 0.88916303 0.201482 0.65265263 0.70105592 0.274328 0.21061035 0.70321516 0.044299142 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000