2D Carbon Allotropes
Description
All the crystal structures of the systems studied in the paper "Classification of sp$^2$-bonded carbon allotropes in two dimensions" by Eduardo Costa Girão et al. These are all fully (position and lattice) relaxed structures, using Density Functional Theory (PBE). Structures are named using the nomenclature presented in that paper, based on polygon count. Structures are all provided in their most symmetric configurations (in conventional cell). The symmetry information is readable in the CIF file and each file can be visualized with standard software, e.g., VESTA (https://jp-minerals.org/vesta/en/) and manipulated with standard packages such as ASE (https://wiki.fysik.dtu.dk/ase/).
Files
Steps to reproduce
The naming scheme consists in counting the number of polygons in the threefold-connected structures. The counting is limited to the primitive cell and the name is constructed from the listing of the polygons in the structure, starting from the smaller one. The lattice type is also marked. For instance, h5^6_6^3_12^1 is an hexagonal system with 6 pentagons, 3 hexagons, and 1 dodecagon per unit cell. The symmetrization was completed using the SPGLIB package (https://spglib.github.io/spglib/).