Dataset

NEP_PRB_2021


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Name :
NEP_PRB_2021
Extended ID :
NEP_PRB_2021__Fan__DS_yg0yzoiwoux8_0
ColabFit ID :
DS_yg0yzoiwoux8_0
Files :
colabfitspec.json
Description :
Approximately 7,000 distinct configurations of 2D-silicene, silicon, and PbTe. Silicon data used from http://dx.doi.org/10.1103/PhysRevX.8.041048. Dataset includes predicted force, potential energy and virial values.
Authors :
Zheyong Fan
DOI :
10.60732/7cc0df9e https://commons.datacite.org/doi.org/10.60732/7cc0df9e https://doi.datacite.org/dois/10.60732%2F7cc0df9e https://doi.org/10.60732/7cc0df9e Cite as: Fan, Z. "NEP PRB 2021." ColabFit, 2023. https://doi.org/10.60732/7cc0df9e.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
7,077
Num. Atoms :
528,999
Downloads :
47
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Pb (7.33%) Si (85.35%) Te (7.33%)
Methods :
DFT-PW91 DFT-PBE
Software :
CASTEP VASP Quantum ESPRESSO
Publication Link :
https://doi.org/10.1103/PhysRevB.104.104309
Data Source Link :
https://doi.org/10.5281/zenodo.5109599
Configuration Sets by Name :
Configuration Sets by ID :
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