Dataset
doped_CsPbI3_energetics_train_validate
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| Name | doped_CsPbI3_energetics_train_validate |
|---|---|
| Extended ID | doped_CsPbI3_energetics_train_validate__Eremin-Humonen-Lazarev-Pushkarev-Budennyy__DS_doj9b688juif_0 |
| Description | The training + validation 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 |
10.60732/16af950e
https://commons.datacite.org/doi.org/10.60732/16af950e https://doi.datacite.org/dois/10.60732%2F16af950e https://doi.org/10.60732/16af950e Cite as: Eremin, R. A., Humonen, I. S., Lazarev, A. A. K. V. D., Pushkarev, A. P., and Budennyy, S. A. "doped CsPbI3 energetics train validate." ColabFit, 2023. https://doi.org/10.60732/16af950e. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy formation_energy |
| Elements |
Cd (0.76%) Cs (20.0%) I (60.0%) Pb (18.49%) Zn (0.76%) |
| Number of Configurations | 142 |
| Number of Atoms | 22,720 |
| 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_train_validate_black_band_gap — Configurations of CsPbI3 from doped_CsPbI3_energetics_train_validate dataset with black (direct) band gap phase doped_CsPbI3_energetics_train_validate_yellow_band_gap — Configurations of CsPbI3 from doped_CsPbI3_energetics_train_validate dataset with black (direct) band gap phase doped_CsPbI3_energetics_train_validate_Zn-doped — Configurations of CsPbI3 from doped_CsPbI3_energetics_train_validate dataset doped with Zn doped_CsPbI3_energetics_train_validate_Cd-doped — Configurations of CsPbI3 from doped_CsPbI3_energetics_train_validate dataset doped with Cd |
| Configuration Sets by ID |
CS_45zk5jn9d0n9_0 CS_lqm6mwk6vcz8_0 CS_ynvolvs2sh5f_0 CS_qw26imhri2cd_0 |
| Calculated Properties | |
| ColabFit ID | DS_doj9b688juif_0 |
| Files | colabfitspec.json |
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