Dataset

Sn-SCAN_PRM_2023


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Name :
Sn-SCAN_PRM_2023
Extended ID :
Sn-SCAN_PRM_2023__Chen-Yuan-Liu-Geng-Zhang-Wang-Chen__DS_h1i3plesx7bc_0
ColabFit ID :
DS_h1i3plesx7bc_0
Files :
colabfitspec.json
Description :
Approximately 6,500 configurations of Sn, including Sn8, Sn16 and Sn32, used in developing a deep potential that predicts the phase diagram of Sn.
Authors :
Tao Chen, Fengbo Yuan, Jianchuan Liu, Huayun Geng, Linfeng Zhang, Han Wang, Mohan Chen
DOI :
10.60732/7d8a06fe https://commons.datacite.org/doi.org/10.60732/7d8a06fe https://doi.datacite.org/dois/10.60732%2F7d8a06fe https://doi.org/10.60732/7d8a06fe Cite as: Chen, T., Yuan, F., Liu, J., Geng, H., Zhang, L., Wang, H., and Chen, M. "Sn-SCAN PRM 2023." ColabFit, 2023. https://doi.org/10.60732/7d8a06fe.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
6,612
Num. Atoms :
111,768
Downloads :
46
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Sn (100.0%)
Methods :
DFT-SCAN
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevMaterials.7.053603
Data Source Link :
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Sn-SCAN
Configuration Sets by Name :
Configuration Sets by ID :
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