Dataset
doped_CsPbI3_energetics_test
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| Name | doped_CsPbI3_energetics_test |
|---|---|
| Extended ID | doped_CsPbI3_energetics_test__Eremin-Humonen-Lazarev-Pushkarev-Budennyy__DS_a2ftwj9b873a_0 |
| Description | The test set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural stability of inorganic lead halide perovskite CsPbI3. CsPbI3 undergoes a direct to indirect band-gap phase transition at room temperature. The dataset contains configurations of CsPbI3 with low levels of Cd and Zn, which were used to train a GNN model to predict the energetics of structures with higher levels of substitutions. |
| Authors |
Roman A. Eremin Innokentiy S. Humonen Alexey A. Kazakov, Vladimir D. Lazarev Anatoly P. Pushkarev Semen A. Budennyy |
| DOI |
10.60732/e2e38c83
https://commons.datacite.org/doi.org/10.60732/e2e38c83 https://doi.datacite.org/dois/10.60732%2Fe2e38c83 https://doi.org/10.60732/e2e38c83 Cite as: Eremin, R. A., Humonen, I. S., Lazarev, A. A. K. V. D., Pushkarev, A. P., and Budennyy, S. A. "doped CsPbI3 energetics test." ColabFit, 2023. https://doi.org/10.60732/e2e38c83. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy formation_energy |
| Elements |
Cd (1.25%)
Cs (20.0%) I (60.0%) Pb (17.5%) Zn (1.25%) |
| Number of Configurations | 60 |
| Number of Atoms | 9,600 |
| Publication Link | https://doi.org/10.1016/j.commatsci.2023.112672 |
| Data Source Link | https://github.com/AIRI-Institute/doped_CsPbI3_energetics |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_a2ftwj9b873a_0 |
| Downloads | 6 |
| Files | colabfitspec.json |
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