Modulating Coordinate Site Occupancy in High-entropy Spinel Electrocatalysts

Figshare 2026 Dataset Open access

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Authors: Jihyun Baek, Kiran Srinivasan Hamkins, Yuzhe Li, Angel T. Garcia-Esparza, Tianying Liu, Cheng‐Tai Kuo, Jun-Sik Lee, Adam Potter, Sungsoon Kim, Yifan Wang, Honghe Ding, Jialu Li
+4 more Zengqing Zhuo, Jinghua Guo, Michal Bajdich, Xiaolin Zheng
DOI: 10.6084/m9.figshare.31562509
Cited by: 1

Abstract

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

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Journal / source
Figshare
Publication date
22 March 2026
Document type
Dataset