Curated data-set of crystal-structure prototypes of binary and ternary sp-d valent compounds

Curated collection of binary and ternary compounds of sp-valent elements and d-valent elements and their crystal-structure prototype. The data set includes binary and pseudo-binary compounds in binary prototypes (BinaryProtptype-BinaryCompound.csv), offstoichoimetric and ternary compounds in binary prototypes (BinaryPrototype-BinaryOffstoichiometricAndTernaryCompound.csv) and ternary compounds in ternary prototypes (TernaryPrototype-TernaryCompound.csv). The first column in each data set corresponds to the crystal-structure prototype, the second column to the chemical composition. Ternary compositions labelled A-B+C indicate that element B and element C occupy the same sublattice of the crystal structure. A+B-C correspondingly indicates that element A and element B occupy the same sublattice. These data sets were used to construct structure maps for predicting the crystal structure of a compound from only its chemical composition. For details on curation, further discussions and structure maps see original publications (Chem. Mater. 28, 2550−2556, 2016 and Modelling Simul. Mater. Sci. Eng. 25, 074002, 2017).