This file contains all the species involved in the simulation (Table S1) and the mixing models of solid solutions (Table S2), along with an introduction on how to run HighPGibbs. The details of the simulation can be found in Zhong R. C., Li Y. X., Etschmann B., Brugger J., Yu C., Cui H., 2019. HighPGibbs, a practical tool for fluid-rock thermodynamic simulation in deep earth and its application on calculating nitrogen speciation in subduction zone fluids. Geochemistry, Geophysics, Geosystems, Submitted manuscript.