Data associated with the publication: Prediction of sulfur-iron redox systematics during mantle wedge metasomatism by slab fluids

This dataset contains files used for and generated by the EQ3 and EQ6 software (Wolery, 1992), and constitute the results of thermodynamic modeling used to calculate aqueous speciation of fluids and fluid-rock reactions at high pressures and temperatures based on thermodynamic properties consistent with the Deep Earth Water model (Huang & Sverjensky, 2019), including the recently revised properties of sulfur-bearing species (Beaudry & Sverjensky, 2024). The “EQ3_calculations” folder contains files that describe the equilibrium of slab fluids with mafic subducting slabs with an eclogite mineralogy, and the “EQ6_calculations” folder contains the results of reaction path modeling of EQ3-generated fluids reacting with mantle minerals up a thermal gradient from 650°C to 950°C. The “Andradite_calibration” folder contains the results of equilibrium calculations consistent with the study of Gerrits et al. (2019), who report garnet compositions for blueschist-eclogite rocks at a pressure of 2 GPa, temperatures of 470–585°C and log fO2 averaging FMQ+3.2. We used these natural constraints to calibrate the dissolution constant K of the andradite endmember of garnet solid solution (Ca3Fe(III)2Si3O12). We adopted the correction factor to log K of +0.65 to andradite in our EQ3 and EQ6 modeling. The results of EQ6 calculations are used to construct figures 5-12 of the main text, using different initial fluids with variable concentrations of sulfur and/or carbon, variable initial log fO2 (FMQ+1 or FMQ+2), and variable pressure (2 GPa or 3 GPa). (2025-12)