Dataset

C_NPJ2020


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Name C_NPJ2020
Extended ID C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_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
DOI 10.60732/e65112ef
https://commons.datacite.org/doi.org/10.60732/e65112ef
https://doi.datacite.org/dois/10.60732%2Fe65112ef
https://doi.org/10.60732/e65112ef

Cite as: Wen, M., and Tadmor, E. B. "C NPJ2020." ColabFit, 2023. https://doi.org/10.60732/e65112ef.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (100.0%)
Number of Configurations 4,776
Number of Atoms 228,852
Links https://doi.org/10.6084/m9.figshare.12649811.v1
https://doi.org/10.1038/s41524-020-00390-8
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_vyb4pzlknpsk_0
CS_po53qqsvc4rg_0
CS_uo8f6xs663yw_0
CS_joss9a8zjrxf_0
Calculated Properties
ColabFit ID DS_qph0akhjv9kv_0
Files colabfitspec.json

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