For the benchmark, ChemDASH runs (without substitution) are performed on all compositions along the Mn 2+ line (a total of 9 runs). Substitution runs are then compared against these pure swapping runs to analyse how effectively the substitution runs can explore both composition and configuration space. Starting at each end member in their fully normal (ground state) structure and their fully inverse configurations, ChemDASH substitution runs are performed with a maximum of 100 structures sampled where the substitution probability at a given step is set to 0.25, 0.5 and 0.75. This array of probabilities allows us to investigate how the modified algorithm explores the composition and configuration space. The vc-ChemDASH code has been released under the terms of the GNU General Public Licence,and the source code is available at: .