A dataset of DFT energies and forces for carbon allotropes of monolayer graphene, bilayer graphene, graphite, and diamond
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https://figshare.com/articles/A_dataset_of_DFT_energies_and_forces_for_carbon_allotropes_of_monolayer_graphene_bilayer_graphene_graphite_and_diamond/12649811/1
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资源简介：
The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration.
提供机构：
figshare
创建时间：
2020-07-14
