Dataset

MTPu_2023



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Name MTPu_2023
Extended ID MTPu_2023_ZongoSunOuellet-PlamondonBeland__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
Elements O (25.85%)
Si (74.15%)
Number of Data Objects 1,061
Number of Configurations 1,062
Number of Atoms 71,595
Links https://doi.org/10.48550/arXiv.2311.15170
https://gitlab.com/Kazongogit/MTPu
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_o4af7rb54a9t_0
CS_vc65tmx2nmyf_0
CS_ev0gvpfozaz4_0
Data Objects
ColabFit ID DS_326i4urabisb_0
Files colabfitspec.json

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