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polyanion-sodium-cathode-dft / polyanion_cathode_dataset_with_optimization_steps

1.03 GB

2 contributors

History: 1 commit

martinhp27

Add polyanion sodium cathode DFT dataset (298,144 structures, Sci Data 2025)

78feb8b 27 days ago

Na2M2SO4_alluadite_multiple_structural_optimization.xyz

399 MB
xet

Add polyanion sodium cathode DFT dataset (298,144 structures, Sci Data 2025) 27 days ago
Na2M2SO4_alluadite_single_structural_optimization.xyz

139 MB
xet

Add polyanion sodium cathode DFT dataset (298,144 structures, Sci Data 2025) 27 days ago
Na2MSiO4_silicate_multiple_structural_optimization.xyz

261 MB
xet

Add polyanion sodium cathode DFT dataset (298,144 structures, Sci Data 2025) 27 days ago
Na2MSiO4_silicate_single_structural_optimization.xyz

41.7 MB
xet

Add polyanion sodium cathode DFT dataset (298,144 structures, Sci Data 2025) 27 days ago
NaMPO4_maricite_multiple_structural_optimization.xyz

116 MB
xet

Add polyanion sodium cathode DFT dataset (298,144 structures, Sci Data 2025) 27 days ago
NaMPO4_maricite_single_structural_optimization.xyz

4.77 MB
xet

Add polyanion sodium cathode DFT dataset (298,144 structures, Sci Data 2025) 27 days ago
NaMPO4_olivine_multiple_structural_optimization.xyz

63.4 MB
xet

Add polyanion sodium cathode DFT dataset (298,144 structures, Sci Data 2025) 27 days ago
NaMPO4_olivine_single_structural_optimization.xyz

4.37 MB
xet

Add polyanion sodium cathode DFT dataset (298,144 structures, Sci Data 2025) 27 days ago