Dataset · Hugging Face

Mahpe/polyanion-sodium-cathode-dft

Name: polyanion-sodium-cathode-dft
Creator: Mahpe
License: cc-by-nc-nd-4.0
Keywords: language:en, license:cc-by-nc-nd-4.0, size_categories:n<1K, format:imagefolder, modality:image, modality:text, library:datasets, library:mlcroissant, region:us, chemistry, materials-science, dft, batteries, sodium-ion, cathode

Polyanion Sodium-Ion Cathode Materials (DFT) 298,144 VASP structures for four polyanion Na-ion cathode families — olivine, maricite, silicate, and alluaudite — with transition metals Fe, Mn, Co, Ni. Published in Scientific Data (2025) · Zenodo archive Total structures 298,144 With Bader charges 113,532 Format Extended XYZ (ASE-compatible) Method VASP 6.4, PBE+U MD temperature 1000 K Repository size ~2.6 GB (28 files) Quick start 1.… See the full description on the dataset page: https://huggingface.co/datasets/Mahpe/polyanion-sodium-cathode-dft.

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Author / organization	Mahpe
License (as declared)	cc-by-nc-nd-4.0
Downloads	344 (as reported by Hugging Face)
Likes	0
Created	11 June 2026
Last updated at source	12 June 2026

chemistrymaterials-sciencedftbatteriessodium-ioncathodemachine-learningvasppolyanion

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