Dataset

Carbon_allotrope_multilayer_graphene_graphite_PRB2019



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Name Carbon_allotrope_multilayer_graphene_graphite_PRB2019
Extended ID Carbon_allotrope_multilayer_graphene_graphite_PRB2019__Wen-Tadmor__DS_zn8tf2kmgrdm_0
Description The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include: * pristine - In-plane compressed and stretched monolayers - AIMD trajectories * defected - Configurations from the minimization of a monolayer with a single vacancy - AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include: * pristine - AB-stacked bilayers with compression and stretching in the basal plane - Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations - Twisted bilayers with different twisting angles at various layer separations - AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings * defected - Configurations from the minimization of a bilayer with a single vacancy in each layer - AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds - AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include: * pristine - Graphite with compression and stretching in the basal plane - Graphite with compression and stretching along the c-axis - AIMD trajectories
Authors Mingjian Wen
Ellad B. Tadmor
DOI None
https://commons.datacite.org/doi.org/None
https://doi.datacite.org/dois/None
https://doi.org/None

Cite as: Wen, M., and Tadmor, E. B. "Carbon allotrope multilayer graphene graphite PRB2019." ColabFit, 2024. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
energy
Elements C (100.0%)
Number of Configurations 14,179
Number of Atoms 656,204
Links https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar
https://doi.org/10.1103/PhysRevB.100.195419
Configuration Sets by Name Carbon_allotrope_multilayer_graphene_graphite_PRB2019__bilayer_graphene — Configurations from Carbon_allotrope_multilayer_graphene_graphite_PRB2019 of bilayer graphene
Carbon_allotrope_multilayer_graphene_graphite_PRB2019__graphite — Configurations from Carbon_allotrope_multilayer_graphene_graphite_PRB2019 of graphite
Carbon_allotrope_multilayer_graphene_graphite_PRB2019__monolayer_graphene — Configurations from Carbon_allotrope_multilayer_graphene_graphite_PRB2019 of monolayer graphene
Configuration Sets by ID CS_Carbon_allotrope_multilayer_graphene_graphite_PRB2019__bilayer_graphene_DS_zn8tf2kmgrdm_0
CS_Carbon_allotrope_multilayer_graphene_graphite_PRB2019__graphite_DS_zn8tf2kmgrdm_0
CS_Carbon_allotrope_multilayer_graphene_graphite_PRB2019__monolayer_graphene_DS_zn8tf2kmgrdm_0
Calculated Properties
ColabFit ID DS_zn8tf2kmgrdm_0
Files colabfitspec.json

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