doped_CsPbI3_energetics_test
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
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https://materials.colabfit.org/id/DS_a2ftwj9b873a_0
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资源简介：
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.
提供机构：
ColabFit
创建时间：
2024-03-28
