Dataset for: Balanced impurity and interfacial effects in La-loaded ZrS2/CoxNiyO(OH)z create key characteristics for photocatalytic water splitting in DFT simulation

Contains the optimised structures obtained in the making of the manuscript: "Balanced impurity and interfacial effects in La-loaded ZrS2/CoxNiyO(OH)z create key characteristics for photocatalytic water splitting in DFT simulation". All structures are provided in the POSCAR format used by the VASP software package. See the included README file for details.