The dataset for first-principles study on the sulfur partitioning between metal and silicate at high pressure and temperature

The datasets for calculating sulfur partitioning between liquid iron and molten silicate obtained by first-principles calculations. The .xlsx file contains the following three tables. Table 1: Compositions and partition properties calculated for different melt compositions under different pressure and temperature (P,T) conditions. First and second columns represent the compositions of molten silicate and liquid iron, ΔG the reaction Gibbs free energy, X^sil_FeO, X^iron_Fe, and X^iron_O the mole fractions of FeO in molten silicate, and Fe and O in liquid iron, ΔIW the oxygen fugacity for an iron-wüstite redox buffer, and logDs the partition coefficient of S, respectively. The uncertainty in ∆G is less than 0.5 eV in the largest estimation. Table 2: Summary of calculated thermodynamic parameters at various P,T. ΔP represents the difference between the target and calculated pressures, F_ref Helmholtz free energy of the reference system, ΔF values obtained by thermodynamic integration, F_DFT Helmholtz free energy of the DFT system. Table 3: Compositions and partition properties calculated for twice larger MD cells. We calculate the logDs by converting it from the ΔG to the reaction chemical potential. v2 Update: Minor updates to Tables 1 and 2.