Equilibrium iridium isotope fractionation in metals, silicates, oxides, sulfides, and halides: Insights from first-principles calculations of mass-dependent and nuclear-volume effects

Supplementary Material A: Linear correlations between contact densities calculated using VASP (PBE functional) and effective densities calculated using DIRAC23 (DHF/dyall.ae3z and PBE0/dyall.ae3z) are shown in Fig. S1. The relationship between the nuclear volume isotope fractionation of monatomic Ir vapor and its oxidation state at 300 K performed using the DIRAC23 package at the full four-component PBE0/dyall.ae3z is shown in Fig. S2. Two-endmember mixing model between planetary mantles and late-accreted materials are shown in Fig. S3. The k-point convergence tests for energy and 1000ln193/191βMD at 298.15 K are shown in Fig. S4. The cutoff convergence tests for energy are listed in Table S1. The cutoff convergence tests for 1000ln193/191βMD at 298.15 K are listed in Table S2.
Supplementary Material B: All structure parameters used in related study are listed in this file.