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Name Hydrogen-induced_insulating_state_SmNiO3
Extended ID Hydrogen-induced_insulating_state_SmNiO3_YamauchiHamada__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

Cite as: Yamauchi, K., and Hamada, I. "Hydrogen-induced insulating state SmNiO3." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements H (15.15%)
Ni (16.97%)
O (50.91%)
Sm (16.97%)
Number of Data Objects 3,318
Number of Configurations 3,318
Number of Atoms 156,419
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_r1sl5dye35kg_0
Files colabfitspec.json

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