The differences in these duplicate calculations are for calculations performed on the two different computing resources described above including different hardware architectures and compilers. Thus these differences arise from slight numerical differences in the calculations and the difference in the relaxed atomic positions is of the ordered of only 0.01% of the supercell size and the energy difference of the order of a few µeV per atom. The dataset NbTaV_BCC_SolidSolution_128atoms_VASP6 contain 105 directories associated with different chemical composition, and each directory associated with a chemical composition contains 100 sub-directories, one per atomic configuration. This amounts to a total of 10,500 sub-directories.