Dataset
alpha_brass_nanoparticles
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| Name | alpha_brass_nanoparticles |
|---|---|
| Extended ID | alpha_brass_nanoparticles__Weinreich-Römer-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 Martín 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 (80.9%) Zn (19.1%) |
| Number of Configurations | 53,696 |
| Number of Atoms | 2,956,679 |
| Links |
https://doi.org/10.24435/materialscloud:94-aq https://doi.org/10.1021/acs.jpcc.1c02314 http://doi.org/10.1021/acs.jpcc.0c00559 |
| Configuration Sets by Name |
Cu-only-alpha-brass-nanoparticles — Set from alpha-brass nanoparticles dataset containing only copper CuZn-only-alpha-brass-nanoparticles — Set from alpha-brass nanoparticles dataset containing copper and zinc (i.e., no copper-only molecules) |
| Configuration Sets by ID |
CS_k3waq381mlwd_0 CS_zvo2drp762kg_0 |
| Calculated Properties | |
| ColabFit ID | DS_agiti2oe5bqb_0 |
| Files | colabfitspec.json |
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