colabfit/Hydrogen-induced_insulating_state_SmNiO3

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

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https://materials.colabfit.org/id/DSr1sl5dye35kg0

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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 <br> <hr>

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). <br>

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• —Parquet parsing: example code
• —Dataset info schema
• —Configuration schema
• —Configuration set schema
• —Configuration set to configuration mapping schema