Dataset
MTPu_2023
Download Dataset XYZ files Download Dataset Parquet files
| Name | MTPu_2023 |
|---|---|
| Extended ID | MTPu_2023__Zongo-Sun-Ouellet-Plamondon-Beland__DS_326i4urabisb_0 |
| Description | A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure. |
| Authors |
Karim Zongo Hao Sun Claudiane Ouellet-Plamondon Laurent Karim Beland |
| DOI |
10.60732/41115bd2
https://commons.datacite.org/doi.org/10.60732/41115bd2 https://doi.datacite.org/dois/10.60732%2F41115bd2 https://doi.org/10.60732/41115bd2 Cite as: Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. "MTPu 2023." ColabFit, 2023. https://doi.org/10.60732/41115bd2. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
O (25.85%) Si (74.15%) |
| Number of Configurations | 1,062 |
| Number of Atoms | 71,595 |
| Links |
https://gitlab.com/Kazongogit/MTPu https://doi.org/10.48550/arXiv.2311.15170 |
| Configuration Sets by Name |
MTPu_2023_Si — Configurations of Si from MTPu_2023 dataset MTPu_2023_SiO2 — Configurations of SiO2 from MTPu_2023 dataset MTPu_2023_O — Configurations of oxygen from MTPu_2023 dataset |
| Configuration Sets by ID |
CS_ev0gvpfozaz4_0 CS_o4af7rb54a9t_0 CS_vc65tmx2nmyf_0 |
| Calculated Properties | |
| ColabFit ID | DS_326i4urabisb_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.