Zn-Doped High-Entropy Spinel Oxides: DFT-Relaxed Structures

Jihyun Baek and colleagues provide Density Functional Theory (DFT) relaxed structures for Zn-doped high-entropy spinel oxides. The dataset includes bulk and (100) facet models for both local impurity and fully high-entropy configurations, generated using VASP 5.4.4 and the PBE+U functional. It serves as supplemental data for the Nature Communications paper 'Modulating coordinate site occupancy in high-entropy spinel electrocatalysts' (2026).

Use Cases

• Validating DFT calculations for high-entropy spinel oxides based on provided .cif and .json files.
• Analyzing the effect of Zn-doping on site occupancy in spinel structures.
• Comparing bulk versus surface (100) facet properties for electrocatalyst models.
• Reproducing computational results from the associated Nature Communications publication.

Strengths

• Contains complete DFT-relaxed structures for two distinct high-entropy models (local impurity and fully high-entropy).
• Data is directly linked to a peer-reviewed publication in Nature Communications (2026).
• Released under a permissive CC-BY-4.0 license, facilitating reuse.

Limitations

• Column names and row counts are not provided, limiting understanding of the internal file structure.
• The dataset consists of 874,277 bytes of compressed files, but the exact number of individual structures is unknown.

Provenance

Source

Jihyun Baek, associated with the publication 'Modulating coordinate site occupancy in high-entropy spinel electrocatalysts'.

Collection Method

Calculated using VASP 5.4.4 software with the PBE+U exchange-correlation functional.

Time Range

2026

Freshness

2026-03-22

Geography

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