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Name alpha_brass_nanoparticles
Extended ID alpha_brass_nanoparticles_WeinreichRomerPaleicoBehler__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

Cite as: Weinreich, J., Römer, A., Paleico, M. L., and Behler, J. "alpha brass nanoparticles." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Cu (80.9%)
Zn (19.1%)
Number of Data Objects 53,696
Number of Configurations 53,696
Number of Atoms 2,956,679
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_zvo2drp762kg_0
Data Objects Too many to display
ColabFit ID DS_agiti2oe5bqb_0
Files colabfitspec.json

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