Dataset

MTPu_2023


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Name :
MTPu_2023
Extended ID :
MTPu_2023__Zongo-Sun-Ouellet-Plamondon-Beland__DS_326i4urabisb_0
ColabFit ID :
DS_326i4urabisb_0
Files :
colabfitspec.json
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, 2024. https://doi.org/10.60732/41115bd2.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
1,061
Num. Atoms :
71,594
Downloads :
17
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
Configuration Sets by Name :
Configuration Sets by ID :
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