CsPb(Cl/Br)3 DFT Dataset



This upload contains processed density functional theory (DFT) data of CsPb(Cl/Br)3 perovskite alloy. The calculations were performed for a study of CsPb(Cl/Br)3 stability, where the DFT data was used to train an energy predicting machine learning model. The code related to the study is available through GitLab (https://gitlab.com/cest-group/learnsolar-cspbclbr).

The data is divided into four data sets:

Single point DFT calculations of 10 000 algorithmically generated CsPb(Cl,Br)3 structures of four different space groups: Pm-3m, P4/mbm, I4/mcm, and Pnma. The Cl concentration follows binomial distribution. Lattice parameters and atomic positions are determined through Vegard's law. Cl/Br configurations are randomized and random deviations have been added to Cs positions as well as the tilting angles of the Pb coordination octahedra.

Extends on cspbclbr_single_point by adding structures at the ends of the Cl/Br concentration range. Union of these two data sets has at least 100 atomic structures per Cl/Br concentration level for all four lattice types.

Structure snapshots from 200 DFT relaxations. Initial structures for the relaxations were generated similarly to the single point data sets. Covers equally lattice types Pm-3m, P4/mbm, I4/mcm, and Pnma. The Cl concentration range is covered uniformly. Has atomic forces for each structure.

DFT relaxed pure CsPbCl3 and CsPbBr3 structures. Four different space groups: Pm-3m, P4/mbm, I4/mcm, and Pnma.
Koska saatavilla6 lokak. 2022

Dataset Licences

  • CC-BY-4.0

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