The Python scripts that we used to generate the VASP6 cases to run are available at the ORNL-GitHub repository . The script generate_vasp_atomic_configurations_binary.py was used to generate atomic structures for the solid solution binary alloys Nb-Ta, Nb-V, and Ta-V. The variable atomic_increment was set to 4 atoms to sample 31 chemical compositions evenly distributed across the entire compositional range of the binary alloys. Similarly, the script generate_vasp_atomic_configurations_ternary.py was used to generate atomic structures for the solid solution ternary alloys Nb-Ta-V. The variable atomic_increment was set to 8 atoms to sample 105 chemical compositions evenly distributed across the entire compositional range of the ternary alloys. For the random generation of disordered atomic structures, we fixed the random seed to 42.