Carbon_allotrope_multilayer_graphene_graphite_PRB2019

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