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Impurities in 2D Materials Database

dataset

posted on 2022-07-13, 08:14 authored by Fabian Felix Bertoldo, Joel DavidssonJoel Davidsson, Kristian Sommer ThygesenKristian Sommer Thygesen, Rickard Armiento

This dataset contains DFT relaxed atomic structures and total energies of 2D materials doped with single intrinisic and extrinsic point defects in interstitial and adsorption site positions. The database is stored in the ASE Database format and features additional information via KVPs such as formation energies ('eform'), dopant atom ('dopant'), host formula ('host'), etc.

A detailed description of the data and how it was generated can be found in our related arXiv manuscript: https://arxiv.org/abs/2207.05353

Version log:

An updated version of the database with improved convergence was uploaded (24.06.2022)
Updated funding information (08.07.2022)
Database hosted on CMR server (12.07.2022)