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End of preview. Expand in Data Studio
Cite this dataset
Yamauchi, K., and Hamada, I. Hydrogen-induced insulating state SmNiO3. ColabFit, 2024. https://doi.org/10.60732/b834b71f
Cite this dataset
Yamauchi, K., and Hamada, I. Hydrogen-induced insulating state SmNiO3. ColabFit, 2024. https://doi.org/10.60732/b834b71fThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_r1sl5dye35kg_0
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https://materials.colabfit.org
Dataset Name
Hydrogen-induced insulating state SmNiO3
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.
Dataset authors
Kunihiko Yamauchi, Ikutaro Hamada
Publication
https://doi.org/10.1103/PhysRevB.108.045108
Original data link
https://doi.org/10.24435/materialscloud:4w-qm
License
CC-BY-4.0
Number of unique molecular configurations
3318
Number of atoms
156419
Elements included
H, Ni, O, Sm
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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