Dataset
C_Gardner_2022
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| Name | C_Gardner_2022 |
|---|---|
| Extended ID | C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0 |
| Description | Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures. |
| Authors |
John L. A. Gardner Zoé Faure Beaulieu Volker L. Deringer |
| DOI |
10.60732/8ecd90ee
https://commons.datacite.org/doi.org/10.60732/8ecd90ee https://doi.datacite.org/dois/10.60732%2F8ecd90ee https://doi.org/10.60732/8ecd90ee Cite as: Gardner, J. L. A., Beaulieu, Z. F., and Deringer, V. L. "C Gardner 2022." ColabFit, 2023. https://doi.org/10.60732/8ecd90ee. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress |
| Elements |
C (100.0%) |
| Number of Configurations | 115,206 |
| Number of Atoms | 23,041,200 |
| Links |
https://github.com/jla-gardner/carbon-data https://doi.org/10.48550/arXiv.2211.16443 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_mma0w04wa4cs_0 |
| Files | colabfitspec.json |
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