Fig. 2: (a) Linear least squares fitting of mixing enthalpy using cluster expansion; ‘u.c.’ denotes the five atom unit cell of the conventional perovskite lattice. (b) Convex hull showing the lowest energy configurations predicted from Monte Carlo simulation. The training data and two ordered structures are shown for comparison. (c) Atomic configurations of CEMC predicted lowest energy state, CEMC predicted structure at T = 1000 K, and two types of ordered structures. For the convenience of visualization, A-site strontium atoms are not shown. Figure 2(b) shows the distribution of mixing

Fig. 2: (a) Linear least squares fitting of mixing enthalpy using cluster expansion; ‘u.c.’ denotes the
five atom unit cell of the conventional perovskite lattice. (b) Convex hull showing the lowest energy
configurations predicted from Monte Carlo simulation. The training data and two ordered structures are
shown for comparison. (c) Atomic configurations of CEMC predicted lowest energy state, CEMC
predicted structure at T = 1000 K, and two types of ordered structures. For the convenience of
visualization, A-site strontium atoms are not shown.
Figure 2(b) shows the distribution of mixing