Dataset

Cu_FHI-aims_NPJCM_2021


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Name :
Cu_FHI-aims_NPJCM_2021
Extended ID :
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csanyi-Ortner-Drautz__DS_39v8vn61tlzl_0
ColabFit ID :
DS_39v8vn61tlzl_0
Files :
colabfitspec.json
Description :
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
Authors :
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev, Sarath Menon, Matteo Rinaldi, Thomas Hammerschmidt, Matous Mrovec, Aidan Thompson, Gábor Csányi, Christoph Ortner, Ralf Drautz
DOI :
10.60732/c712b78a https://commons.datacite.org/doi.org/10.60732/c712b78a https://doi.datacite.org/dois/10.60732%2Fc712b78a https://doi.org/10.60732/c712b78a Cite as: Lysogorskiy, Y., Oord, C., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C., and Drautz, R. "Cu FHI-aims NPJCM 2021." ColabFit, 2023. https://doi.org/10.60732/c712b78a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
46,327
Num. Atoms :
307,430
Downloads :
18
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Cu (100.0%)
Methods :
DFT-PBE
Software :
FHI-aims
Publication Link :
https://doi.org/10.1038/s41524-021-00559-9
Data Source Link :
https://doi.org/10.5281/zenodo.4734035
Configuration Sets by Name :
Configuration Sets by ID :
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