Dataset

reactive_hydrogen_ACS_2023



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Name reactive_hydrogen_ACS_2023
Extended ID reactive_hydrogen_ACS_2023_StarkWestermayrDouglas-GallardoGardnerHabershonMaurer__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
Elements Cu (96.44%)
H (3.56%)
Number of Data Objects 3,413
Number of Configurations 3,413
Number of Atoms 191,104
Links https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c06648
https://dx.doi.org/10.17172/NOMAD/2023.05.03-2
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
Data Objects
ColabFit ID DS_apdpxdjx082p_0
Files colabfitspec.json

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