Optimized structures for “First-principles study of hydrated and hydrolyzed Nd3+ adsorption on kaolinite (001) and (00-1) surfaces”

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Data package associated with the manuscript “First-principles study of hydrated and hydrolyzed Nd3+ adsorption on kaolinite (001) and (00-1) surfaces”. The data include the optimized structures (in CIF format) of hydrated and hydrolyzed Nd3+ complexes adsorbed on kaolinite (001) and (00-1) surfaces. Eight configurations are provided: [Nd(H2O)9]3+ (optimized with both DFT and DFT+U) and [Nd(OH)(H2O)8]2+ on each surface. For the hydrolyzed complex, two OH⁻ orientations (toward and away from the surface) are considered.

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