Fig. 1 | Scientific Data

Fig. 1

From: Dataset of theoretical multinary perovskite oxides

Fig. 1

(a) Periodic table plot showing the A-site (upper left corner) and B-site (lower right corner) frequencies (heatmap) of each non-radioactive, non-toxic, relatively abundant, and not prohibitively expensive element present in our dataset of 66,516 compositions. (b) Breakdown of crystal symmetries following DFT optimization for the three multinary oxide composition types considered: \({A}_{0.5}{A}_{0.5}^{{\prime} }{B}_{0.5}{B}_{0.5}^{{\prime} }{O}_{3}\), \(A{B}_{0.5}{B}_{0.5}^{{\prime} }{O}_{3}\), and \({A}_{0.5}{A}_{0.5}^{{\prime} }B{O}_{3}\). Larger circles indicate more frequently observed crystal symmetries.

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