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colabfit/ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021

Cite this dataset Michel, V. F., Esswein, T., and Spaldin, N. A. ferroelectricity and metallicity in BaTiO3 JMCC2021. ColabFit, 2024. https://doi.org/10.60732/9abdf618 This 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_1t2xs8bzygtp_0 Visit the ColabFit Exchange to search additional datasets by author, description, element… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021.

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Dataset Card

<details><summary>Cite this dataset </summary>Michel, V. F., Esswein, T., and Spaldin, N. A. ferroelectricity and metallicity in BaTiO3 JMCC2021. ColabFit, 2024. https://doi.org/10.60732/9abdf618</details>

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS1t2xs8bzygtp0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

Dataset Name

ferroelectricity and metallicity in BaTiO3 JMCC2021

Description

Dataset for "Interplay between ferroelectricity and metallicity in BaTiO3", exploring properties of ferroelectric barium titanate (BaTiO3), including the effects of electron and hole doping. Includes configuration sets for unit cells and supercells of BaTiO3.

Dataset authors

Veronica F. Michel, Tobias Esswein, Nicola A. Spaldin

Publication

http://doi.org/10.1039/D1TC01868J

Original data link

https://doi.org/10.24435/materialscloud:f4-94

License

CC-BY-4.0

Number of unique molecular configurations

1062

Number of atoms

18715

Elements included

Al, Ba, K, La, Nb, O, Sc, Ti, V

Properties included

energy, atomic forces, cauchy stress <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>