Figure 4

Flowchart for the extended cluster expansion (ExCE) method. The selection of the coefficients for the initial linear combination have a certain arbitrariness, which may bring about the different 100 lowest energy isomers for the first fitting iteration but not affect the final convergence and the searching for the putative ground state isomer. Here, we set 100 as the number of the new added isomers for each iteration, which may differ for different iteration and alloy systems.