Dataset
alpha_brass_nanoparticles
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| Name | alpha_brass_nanoparticles |
|---|---|
| Extended ID | alpha_brass_nanoparticles_WeinreichRomerPaleicoBehler__DS_cvf22oent5aj_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 |
| Elements |
Cu (80.87%) Zn (19.13%) |
| Number of Data Objects | 53,479 |
| Number of Configurations | 53,479 |
| Number of Atoms | 2,951,584 |
| Links |
https://doi.org/10.1021/acs.jpcc.1c02314 http://doi.org/10.1021/acs.jpcc.0c00559 https://doi.org/10.24435/materialscloud:94-aq |
| Configuration Sets by Name |
alpha-brass-nanoparticles — Set of alpha-brass-nanoparticles 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_zyetccrf1y4d_0 CS_ckj5ji5imzf4_0 CS_2kut1igaknfw_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_cvf22oent5aj_0 |
| Files | colabfitspec.json |
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