Dataset

Hydrogen-induced_insulating_state_SmNiO3



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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
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
Links https://doi.org/10.48550/arXiv.2210.07656
https://doi.org/10.24435/materialscloud:4w-qm
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_r1sl5dye35kg_0
Files colabfitspec.json

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