Dataset

Zr_Sn_JNM_2024


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Species content of dataset


Name :
Zr_Sn_JNM_2024
Authors :
Haojie Mei, Liang Chen, Feifei Wang, Guisen Liu, Jing Hu, Weitong Lin, Yao Shen, Jinfu Li, Lingti Kong
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.
DOI :
https://doi.org/10.60732/8f77465e https://commons.datacite.org/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.
ColabFit ID :
DS_6woak771jubv_0
Extended ID :
Zr_Sn_JNM_2024__Mei-Chen-Wang-Liu-Hu-Lin-Shen-Li-Kong__DS_6woak771jubv_0
Date Added :
2023-11-03
License :
CC-BY-4.0
Downloads :
28
Num. Configurations :
23,232
Num. Atoms :
680,289
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Sn (10.7%) Zr (89.3%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1016/j.jnucmat.2023.154794
Data Source Link :
https://github.com/meihaojie/Zr_Sn_system
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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