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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