Dataset
Zr_Sn_JNM_2024
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | Zr_Sn_JNM_2024 |
|---|---|
| Extended ID | Zr_Sn_JNM_2024__Mei-Chen-Wang-Liu-Hu-Lin-Shen-Li-Kong__DS_6woak771jubv_0 |
| Description | This dataset contains data from density functional theory calculations of various atomic configurations of pure Zr, pure Sn, and Zr-Sn alloys with different structures, defects, and compositions. Energies, forces, and stresses are calculated at the DFT level of theory. Includes 23,956 total configurations. |
| Authors |
Haojie Mei Liang Chen Feifei Wang Guisen Liu Jing Hu Weitong Lin Yao Shen Jinfu Li Lingti Kong |
| DOI |
10.60732/8f77465e
https://commons.datacite.org/doi.org/10.60732/8f77465e https://doi.datacite.org/dois/10.60732%2F8f77465e https://doi.org/10.60732/8f77465e Cite as: Mei, H., Chen, L., Wang, F., Liu, G., Hu, J., Lin, W., Shen, Y., Li, J., and Kong, L. "Zr Sn JNM 2024." ColabFit, 2023. https://doi.org/10.60732/8f77465e. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Sn (10.7%)
Zr (89.3%) |
| Number of Configurations | 23,232 |
| Number of Atoms | 680,289 |
| Publication Link | https://doi.org/10.1016/j.jnucmat.2023.154794 |
| Data Source Link | https://github.com/meihaojie/Zr_Sn_system |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_6woak771jubv_0 |
| Downloads | 5 |
| 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.