Modulating Coordinate Site Occupancy in High-entropy Spinel Electrocatalysts
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Complete DFT-relaxed calculated structures of Zn-doped high entropy spinel oxides (Zn-CoNiFeMnCr), including bulk structures and (100) facets for both local impurity high entropy and fully high entropy Zn-HESO models. Both (.cif) and (.json) files included used in paper titled "Modulating Coordinate Site Occupancy In High-entropy Spinel Electrocatalysts," using VASP 5.4.4 and PBE+U exchange correlation functional. Supplemental data for the work: Baek, J., Hamkins, K.S., Li, Y. et al. Modulating coordinate site occupancy in high-entropy spinel electrocatalysts. Nat Commun (2026). https://doi.org/10.1038/s41467-026-70982-3
创建时间：
2026-03-22
