Datasets:

colabfit
/

Hydrogen-induced_insulating_state_SmNiO3

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Hydrogen-induced insulating state SmNiO3

Cite this dataset
Yamauchi, K., and Hamada, I. Hydrogen-induced insulating state SmNiO3. ColabFit, 2024. https://doi.org/10.60732/b834b71f

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This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_r1sl5dye35kg_0

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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. If cs/ 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).

Cite this dataset Yamauchi, K., and Hamada, I. Hydrogen-induced insulating state SmNiO3. ColabFit, 2024. https://doi.org/10.60732/b834b71f