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In the present work, a modern method of crystal structure prediction, namely USPEX conjugated with density functional theory (DFT) calculations, was used to predict the new stable structures of B n P n  ( n  = 12, 24) clusters.

Prediction of unexpected BnPn structures: promising materials for non-linear optical devices and photocatalytic activities

Prediction of unexpected B_nP_n structures: promising materials for non-linear optical devices and photocatalytic activities