Dataset

alpha_brass_nanoparticles


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Name :
alpha_brass_nanoparticles
Extended ID :
alpha_brass_nanoparticles__Weinreich-Romer-Paleico-Behler__DS_agiti2oe5bqb_0
ColabFit ID :
DS_agiti2oe5bqb_0
Files :
colabfitspec.json
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.
Num. Configurations :
53,475
Num. Atoms :
2,951,436
Downloads :
27
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Cu (80.87%) Zn (19.13%)
Methods :
DFT-PBE
Software :
VASP
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 :
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