Dataset
REANN_CO2_Ni100
Species content of dataset
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| Name | REANN_CO2_Ni100 |
|---|---|
| Extended ID | REANN_CO2_Ni100__Zhang-Xia-Jiang__DS_s818rozdb6x6_0 |
| Description | Approximately 9,850 configurations of CO2 with a movable Ni(100) surface. |
| Authors |
Yaolong Zhang Junfan Xia Bin Jiang |
| DOI |
10.60732/b44e9fd6
https://commons.datacite.org/doi.org/10.60732/b44e9fd6 https://doi.datacite.org/dois/10.60732%2Fb44e9fd6 https://doi.org/10.60732/b44e9fd6 Cite as: Zhang, Y., Xia, J., and Jiang, B. "REANN CO2 Ni100." ColabFit, 2023. https://doi.org/10.60732/b44e9fd6. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (2.56%)
Ni (92.31%) O (5.13%) |
| Number of Configurations | 9,845 |
| Number of Atoms | 383,955 |
| Publication Link | https://doi.org/10.1021/acs.jpclett.9b00085 |
| Data Source Link | https://github.com/zhangylch/REANN |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_s818rozdb6x6_0 |
| Downloads | 13 |
| Files | colabfitspec.json |
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