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
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.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements In (40.0%)
Se (60.0%)
Number of Configurations 11,523
Number of Atoms 248,510
Links https://www.aissquare.com/datasets/detail?pageType=datasets&name=In2Se3-2D-dpgen
https://doi.org/10.1103/PhysRevB.104.174107
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_v4e6t79tt5xh_0
Files colabfitspec.json

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