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_zvo2drp762kg_0
CS_k3waq381mlwd_0
Calculated Properties
ColabFit ID DS_agiti2oe5bqb_0
Files colabfitspec.json

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