Dataset

MTPu_2023


Download Original Data Files 1.8 MB
Download Dataset Parquet Files 2.8 MB
Download Dataset XYZ Files 2.1 MB
Find on Hugging Face 🤗

Species content of dataset


Name :
MTPu_2023
Authors :
Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon, Laurent Karim Beland
Description :
A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure.
DOI :
https://doi.org/10.60732/41115bd2 https://commons.datacite.org/doi.org/10.60732/41115bd2
Cite As :
Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. "MTPu 2023." ColabFit, 2024. https://doi.org/10.60732/41115bd2.
ColabFit ID :
DS_326i4urabisb_0
Extended ID :
MTPu_2023__Zongo-Sun-Ouellet-Plamondon-Beland__DS_326i4urabisb_0
Date Added :
2024-01-02
License :
CC-BY-4.0
Downloads :
31
Num. Configurations :
1,061
Num. Atoms :
71,594
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
O (25.85%) Si (74.15%)
Methods :
DFT-PBE
Software :
Quantum ESPRESSO
Publication Link :
https://doi.org/10.1038/s41524-024-01390-8
Data Source Link :
https://gitlab.com/Kazongogit/MTPu
Other Links :
https://doi.org/10.48550/arXiv.2311.15170
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
Dataset viewer powered by Hugging Face
Report an issue with this dataset

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.