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 Calculated Property Types: atomic_forces energy Elements: C (100.0%) Methods: DFT-PBE Software: VASP 5.x.x 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