Defected phosphorene dataset
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资源简介：
The dataset contains pristine monolayer phosphorene as well as structures with monovacancies and divacancies. The data was obtained using Density Functional Theory (VASP). The Perdew-Burke-Ernzerhof PBE functional was employed with an energy cutoff of 600 eV. The Brillouin zone was sampled by using a 3 × 3 × 1 Gamma-centered mesh. The input.data file is suitable for packages such as n2p2 and Runner.
提供机构：
University of Vienna创建时间：
2023-10-09
