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 |
| Links |
https://github.com/AIRI-Institute/doped_CsPbI3_energetics https://doi.org/10.1016/j.commatsci.2023.112672 |
| Configuration Sets by Name |
doped_CsPbI3_energetics_test_black_band_gap — Configurations of CsPbI3 from doped_CsPbI3_energetics_test dataset with black (direct) band gap phase doped_CsPbI3_energetics_test_yellow_band_gap — Configurations of CsPbI3 from doped_CsPbI3_energetics_test dataset with black (direct) band gap phase doped_CsPbI3_energetics_test_Zn-doped — Configurations of CsPbI3 from doped_CsPbI3_energetics_test dataset doped with Zn doped_CsPbI3_energetics_test_Cd-doped — Configurations of CsPbI3 from doped_CsPbI3_energetics_test dataset doped with Cd |
| Configuration Sets by ID |
CS_n5i1fl2uq5l5_0 CS_o89jeauwqf5j_0 CS_t7jrxgdmrby2_0 CS_vf900bpqu937_0 |
| Calculated Properties | |
| ColabFit ID | DS_a2ftwj9b873a_0 |
| Files | colabfitspec.json |
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