Dataset
alpha_brass_nanoparticles
Species content of dataset
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| Name | alpha_brass_nanoparticles |
|---|---|
| Extended ID | alpha_brass_nanoparticles__Weinreich-Romer-Paleico-Behler__DS_agiti2oe5bqb_0 |
| Description | 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. |
| Authors |
Jan Weinreich Anton Römer MartÃn Leandro Paleico Jörg Behler |
| DOI |
10.60732/f127f7e7
https://commons.datacite.org/doi.org/10.60732/f127f7e7 https://doi.datacite.org/dois/10.60732%2Ff127f7e7 https://doi.org/10.60732/f127f7e7 Cite as: Weinreich, J., Römer, A., Paleico, M. L., and Behler, J. "alpha brass nanoparticles." ColabFit, 2023. https://doi.org/10.60732/f127f7e7. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Cu (80.87%)
Zn (19.13%) |
| Number of Configurations | 53,475 |
| Number of Atoms | 2,951,436 |
| Publication Link | https://doi.org/10.1021/acs.jpcc.1c02314 |
| Data Source Link | https://doi.org/10.24435/materialscloud:94-aq |
| Other Links |
http://doi.org/10.1021/acs.jpcc.0c00559 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_agiti2oe5bqb_0 |
| Downloads | 14 |
| Files | colabfitspec.json |
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