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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