Dataset

reactive_hydrogen_ACS_2023


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Name reactive_hydrogen_ACS_2023
Extended ID reactive_hydrogen_ACS_2023__Stark-Westermayr-Douglas-Gallardo-Gardner-Habershon-Maurer__DS_apdpxdjx082p_0
Description This dataset contains structures of Cu, including Cu(111), Cu(100), Cu(110), and Cu(211). Slab settings are as follows: 3 x 3, 6-layered slabs for Cu(111), (100), and (110) surfaces; 1 x 3, 6-layered slabs for Cu(211) surface. Includes some structures representing interation of H2 with one of the Cu surfaces and some structures of Cu sampled at different temperatures.
Authors Wojciech G. Stark
Julia Westermayr
Oscar A. Douglas-Gallardo
James Gardner
Scott Habershon
Reinhard J. Maurer
DOI 10.60732/d0801836
https://commons.datacite.org/doi.org/10.60732/d0801836
https://doi.datacite.org/dois/10.60732%2Fd0801836
https://doi.org/10.60732/d0801836

Cite as: Stark, W. G., Westermayr, J., Douglas-Gallardo, O. A., Gardner, J., Habershon, S., and Maurer, R. J. "reactive hydrogen ACS 2023." ColabFit, 2024. https://doi.org/10.60732/d0801836.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Cu (96.44%)
H (3.56%)
Number of Configurations 3,413
Number of Atoms 191,104
Links https://dx.doi.org/10.17172/NOMAD/2023.05.03-2
https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c06648
Configuration Sets by Name reactive_hydrogen_ACS_2023_Cu — Configurations containing just Cu from reactive_hydrogen_ACS_2023 dataset
reactive_hydrogen_ACS_2023_HCu — Configurations containing H and Cu from reactive_hydrogen_ACS_2023 dataset
Configuration Sets by ID CS_g9ga2tdrzo57_0
CS_qzaugqymqotc_0
Calculated Properties
ColabFit ID DS_apdpxdjx082p_0
Files colabfitspec.json

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