Dataset

Hydrogen-induced_insulating_state_SmNiO3



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Name Hydrogen-induced_insulating_state_SmNiO3
Extended ID Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
Description A dataset of DFT-calculated energies created to investigate the effect of hydrogen doping on the crystal structure and the electronic state in SmNiO3.Configuration sets include sets for apically and side-bonded hydrogen atoms for 1-9 hydrogen atoms.
Authors Kunihiko Yamauchi
Ikutaro Hamada
DOI 10.60732/b834b71f
https://commons.datacite.org/doi.org/10.60732/b834b71f
https://doi.datacite.org/dois/10.60732%2Fb834b71f
https://doi.org/10.60732/b834b71f

Cite as: Yamauchi, K., and Hamada, I. "Hydrogen-induced insulating state SmNiO3." ColabFit, 2024. https://doi.org/10.60732/b834b71f.
For other citation formats, see the DataCite Fabrica page for this dataset.
Property Types atomic_forces
cauchy_stress
energy
Elements H (15.15%)
Ni (16.97%)
O (50.91%)
Sm (16.97%)
Number of Property Objects 3,318
Number of Configurations 3,318
Number of Atoms 156,419
Links https://doi.org/10.24435/materialscloud:4w-qm
https://doi.org/10.48550/arXiv.2210.07656
Configuration Sets by Name
Configuration Sets by ID
Property Objects
ColabFit ID DS_r1sl5dye35kg_0
Files colabfitspec.json

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