datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
polyanion-sodium-cathode-dft
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.imnet1k_oscilloscope_scope_cathode-ray_oscilloscope_CROcathode-1
Dataset Card for "cathode-1"
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