Dataset
reactive_hydrogen_ACS_2023
Download Dataset XYZ files Download Dataset Parquet files
| 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 |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.