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Computational 2D Materials Database (C2DB)
datasetposted on 2021-05-19, 09:21 authored by Kristian Sommer ThygesenKristian Sommer Thygesen
The database contains structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 4000 two-dimensional (2D) materials distributed over more than 50 different crystal structures. The properties are calculated by density functional theory (DFT) and many-body perturbation theory (G0W0 and the Bethe- Salpeter Equation for around 300 materials) using the GPAW code and the Atomic Simulation Recipes (ASR).
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