遇见数据集

2D Carbon Allotropes

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NIAID Data Ecosystem2026-03-14 收录
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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/).

创建时间:
2022-11-21
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