Download Dataset XYZ file

Name C_npj2020
Extended ID C_npj2020_WenTadmor__DS_07sxaqcpzqz7_0
Description 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.
Authors Mingjian Wen
Ellad B. Tadmor
Elements C (100.0%)
Number of Data Objects 4,769
Number of Configurations 4,769
Number of Atoms 228,396
Configuration Sets by Name bilayer_graphene — Bilayer graphene configurations
diamond — Diamond configurations
graphite — graphite configurations
monolayer_graphene — monolayer graphene configurations
Configuration Sets by ID CS_ngqwrwx4afiy_0
Data Objects
ColabFit ID DS_07sxaqcpzqz7_0
Files colabfitspec.json

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