Dataset
NEP_PRB_2021
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| Name | NEP_PRB_2021 |
|---|---|
| Extended ID | NEP_PRB_2021__Fan__DS_yg0yzoiwoux8_0 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Pb (12.95%) Si (74.09%) Te (12.95%) |
| Number of Configurations | 7,426 |
| Number of Atoms | 611,808 |
| Links |
https://doi.org/10.5281/zenodo.5109599 https://doi.org/10.1103/PhysRevB.104.104309 |
| Configuration Sets by Name |
NEP_PRB_2021-PbTe — PbTe configurations from NEP_PRB_2021 dataset NEP_PRB_2021-Si — Silicon configurations from NEP_PRB_2021 dataset (excludes separate silicene set) NEP_PRB_2021-Silicene — Silicene configurations from NEP_PRB_2021 dataset |
| Configuration Sets by ID |
CS_pucoftftvy79_0 CS_tqmue3opk47a_0 CS_yjimv2knf0b8_0 |
| Calculated Properties | |
| ColabFit ID | DS_yg0yzoiwoux8_0 |
| Files | colabfitspec.json |
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