Dataset
Zr_Sn_JNM_2024
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| 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 (10.59%) Zr (89.41%) |
| Number of Configurations | 23,611 |
| Number of Atoms | 688,087 |
| Links |
https://github.com/meihaojie/Zr_Sn_system https://doi.org/10.1016/j.jnucmat.2023.154794 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_6woak771jubv_0 |
| Files | colabfitspec.json |
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