Dataset
reactive_hydrogen_ACS_2023
Species content of dataset
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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 |
| Publication Link | https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c06648 |
| Data Source Link | https://dx.doi.org/10.17172/NOMAD/2023.05.03-2 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_apdpxdjx082p_0 |
| Downloads | 24 |
| Files | colabfitspec.json |
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