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 |
10.60732/ce311990
https://commons.datacite.org/doi.org/10.60732/ce311990 https://doi.datacite.org/dois/10.60732%2Fce311990 https://doi.org/10.60732/ce311990 Cite as: Wen, M., and Tadmor, E. B. "Carbon allotrope multilayer graphene graphite PRB2019." ColabFit, 2024. https://doi.org/10.60732/ce311990. 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 |
| Publication Link | https://doi.org/10.1103/PhysRevB.100.195419 |
| Data Source Link | https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_zn8tf2kmgrdm_0 |
| Downloads | 7 |
| Files | colabfitspec.json |
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