===================================================== DESCRIPTION OF THE FILES DISTRIBUTED WITH THIS ENTRY ===================================================== 2D_materials.tar.gz - This repository contains 258 two-dimensional crystal structures (lattice vectors, atomic species and positions), exfoliated from three-dimensional experimental crystal structures. The structures were relaxed at the DFT-PBE level. Together with each structure, a set of materials properties is also given (at the DFT-PBE level): chemical formula, spacegroup, structural prototype, magnetic state, magnetization, band-gap, electronic bands, and phonon dispersions. In addition, the repository contains a table with all the 1825 easily and potentially exfoliable materials and their 3D parents (with chemical formula, spacegroup, prototype, source database and ID, and binding energies), and the exfoliated 2D structure of 1567 of them which are either containing more than 6 atoms in the unit cell or are not easily exfoliable (i.e. those that are not present in the above set of 258 structures and hence, not relaxed). two_dimensional_database.aiida - full database and its provenance, in the form of an AiiDA export file (generated with AiiDA v0.10.0rc3 and migrated to AiiDA v1.4.1). Note that the ICSD initial structures are protected by copyright and were therefore not included. LICENSE.txt - Information on the licensing of the pseudopotential files distributed with this entry.