Dataset

C_NPJ2020


Download Original Data Files 7.8 MB
Download Dataset Parquet Files 11.9 MB
Download Dataset XYZ Files 6.1 MB
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Name :
C_NPJ2020
Extended ID :
C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_0
ColabFit ID :
DS_qph0akhjv9kv_0
Files :
colabfitspec.json
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.
Num. Configurations :
4,769
Num. Atoms :
228,396
Downloads :
31
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (100.0%)
Methods :
DFT-PBE+MBD
Software :
VASP
Publication Link :
https://doi.org/10.1038/s41524-020-00390-8
Data Source Link :
https://doi.org/10.6084/m9.figshare.12649811.v1
Configuration Sets by Name :
Configuration Sets by ID :
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