Table 3. Full list of 242 predicted AA′BO₄ RP compounds from classification learning that show propensity towards NCS structures.

B-cation	[A; A′ cation combinations]
Ga3+	[A=Sr; A′=Y, Er, Tm and Yb]
	[A=Ba; A′=Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
In3+	[A=Ca; A′=Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=Sr; A′=Y, Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=Ba; A′=Y and Bi]
Ti4+	[A=Na; A′=Bi, Ce, Pm, Tm, Yb and Lu]
Zr4+	[A=Na; A′=Y, Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=K; A′=Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=Ca, Sr; A′=Ba]
Ru4+	[A=Na; A′=Y, Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=K; A′=Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=Ca, Sr; A′=Ba]
Sn4+	[A=Na; A′=Y, Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=K; A′=Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=Ca; A′=Ba]
Hf4+	[A=Na; A′=Y, Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=K; A′=Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=Ca; A′=Ba]
Ir4+	[A=Na; A′=Y, Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
	[A=K; A′=Bi, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu]
Nb5+	[A=Na; A′=Ca, Sr and Ba]
	[A=K; A′=Ca and Ba]
Ta5+	[A=Na; A′=Ca, Sr and Ba]
	[A=K; A′=Ca and Ba]

NCS, noncentrosymmetric; RP, Ruddlesden-Popper.