Dataset

In2Se3_2D_DPGEN


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Species content of dataset


Name :
In2Se3_2D_DPGEN
Authors :
Jing Wu, Liyi Bai, Jiawei Huang, Liyang Ma, Jian Liu, Shi Liu
Description :
Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models.
DOI :
https://doi.org/10.60732/a8e05a1b https://commons.datacite.org/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.
ColabFit ID :
DS_v4e6t79tt5xh_0
Extended ID :
In2Se3_2D_DPGEN__Wu-Bai-Huang-Ma-Liu-Liu__DS_v4e6t79tt5xh_0
Date Added :
2023-06-30
License :
LGPL-3.0-only
Downloads :
29
Num. Configurations :
11,516
Num. Atoms :
248,370
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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