Download Dataset XYZ file

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
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_r1sl5dye35kg_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.