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.本数据集涵盖通过第一性原理计算（first-principles calculations）获得的液态铁与熔融硅酸盐间硫分配行为的相关计算数据。 本次提供的.xlsx文件包含以下三张数据表。 表1：不同压力与温度（P,T）条件下，针对不同熔体成分计算得到的成分与分配特性参数。其第一、第二列分别代表熔融硅酸盐与液态铁的成分；ΔG代表反应吉布斯自由能；X^sil_FeO、X^iron_Fe、X^iron_O分别为熔融硅酸盐中FeO的摩尔分数，以及液态铁中Fe与O的摩尔分数；ΔIW代表铁-方铁矿氧化还原缓冲体系下的氧逸度；logDs则分别指代硫的分配系数。经估算，ΔG的最大不确定性小于0.5 eV。 表2：不同P,T条件下计算得到的热力学参数汇总。其中ΔP代表目标压力与计算压力的差值；F_ref为参考体系的亥姆霍兹自由能；ΔF为通过热力学积分得到的数值；F_DFT代表密度泛函理论（DFT）体系的亥姆霍兹自由能。 表3：针对两倍于常规尺寸的分子动力学（MD）模拟盒计算得到的成分与分配特性参数。本次通过将ΔG转换为反应化学势的方式，计算得到了logDs的数值。