Doped CsPbI3 -- ColabFit
Collection
Datasets from Eremin et al., CMS 2024 (https://doi.org/10.1016/j.commatsci.2023.112672) in ColabFit format • 2 items • Updated
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Cite this dataset
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
Cite this dataset
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/e2e38c83This dataset has been curated and formatted for the ColabFit Exchange
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https://materials.colabfit.org/id/DS_a2ftwj9b873a_0
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Dataset Name
doped CsPbI3 energetics test
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.
Dataset authors
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Publication
https://doi.org/10.1016/j.commatsci.2023.112672
Original data link
https://github.com/AIRI-Institute/doped_CsPbI3_energetics
License
MIT
Number of unique molecular configurations
60
Number of atoms
9600
Elements included
Cd, Cs, I, Pb, Zn
Properties included
energy, formation energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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