Dataset

In2Se3_2D_DPGEN


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Name :
In2Se3_2D_DPGEN
Extended ID :
In2Se3_2D_DPGEN__Wu-Bai-Huang-Ma-Liu-Liu__DS_v4e6t79tt5xh_0
ColabFit ID :
DS_v4e6t79tt5xh_0
Files :
colabfitspec.json
Description :
Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models.
Authors :
Jing Wu, Liyi Bai, Jiawei Huang, Liyang Ma, Jian Liu, Shi Liu
DOI :
10.60732/a8e05a1b https://commons.datacite.org/doi.org/10.60732/a8e05a1b https://doi.datacite.org/dois/10.60732%2Fa8e05a1b https://doi.org/10.60732/a8e05a1b Cite as: Wu, J., Bai, L., Huang, J., Ma, L., Liu, J., and Liu, S. "In2Se3 2D DPGEN." ColabFit, 2023. https://doi.org/10.60732/a8e05a1b.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
11,516
Num. Atoms :
248,370
Downloads :
24
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
In (40.0%) Se (60.0%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevB.104.174107
Data Source Link :
https://www.aissquare.com/datasets/detail?pageType=datasets&name=In2Se3-2D-dpgen
Configuration Sets by Name :
Configuration Sets by ID :
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