Datasetpublic

colabfit/oxygen-vacancy_defects_in_Cu2O_111_

Cite this dataset Dongfang, N., Iannuzzi, M., and Al-Hamdani, Y. oxygen-vacancy defects in Cu2O(111). ColabFit, 2024. https://doi.org/10.60732/7fd4eb34 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_ots0ul69q842_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/oxygen-vacancy_defects_in_Cu2O_111_.

sourceHugging Facecc-by-4.0updated 10mo agoView on Hugging Face

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Dataset Card

<details><summary>Cite this dataset </summary>Dongfang, N., Iannuzzi, M., and Al-Hamdani, Y. oxygen-vacancy defects in Cu2O(111). ColabFit, 2024. https://doi.org/10.60732/7fd4eb34</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/DSots0ul69q8420

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

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

Dataset Name

oxygen-vacancy defects in Cu2O(111)

Description

This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies formed in proximity of a reconstructed Cu2O(111) surface, where the outermost unsaturated copper atoms are removed, thus forming non-stoichiometric surface layers with copper vacancies. Surface and bulk properties are addressed by modelling a thick and symmetric slab consisting of 8 atomic layers and 736 atoms. Configuration sets include bulk, slab, vacancy and oxygen gas. Version v1

Dataset authors

Nanchen Dongfang, Marcella Iannuzzi, Yasmine Al-Hamdani

Publication

http://doi.org/10.1088/2516-1075/ace0aa

Original data link

https://doi.org/10.24435/materialscloud:3z-bk

License

CC-BY-4.0

Number of unique molecular configurations

855

Number of atoms

604801

Elements included

Cu, O

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>