Crystal Structure Dataset

Data description

The data consists of 4,165 ABO3 perovskite-type oxides. Each observation is described by 13 feature columns and 1 class column which identifies it to be either a cubic, tetragonal, orthorhombic, and rhombohedral structure.

• v(A) - Valence of A
• v(B) - Valence of B
• Radius A (r(A)) - ionic radius of A cation
• Radius B (r(B)) - ionic radius of B cation
• Electronegativity of A (EN(A)) - Average electronegativity value of A cation
• Electronegativity of B (EN(B)) - Average electronegativity value of B cation
• l(A-O) - Bond length of A-O pair
• l(B-O) - Bond length of B-O pair
• ΔENR - Electronegativity difference with radius
• tG - Goldschmidt tolerance factor
• τ New tolerance factor
• Μ - Octahedral factor

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