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H2Cu54
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Cu27H
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A27B
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[
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[
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[
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data/MD/0788/MD_4718335101127815950760788.json
| null | null | null |
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|
End of preview. Expand
in Data Studio
Cite this dataset
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
Cite this dataset
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/d0801836This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_apdpxdjx082p_0
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https://materials.colabfit.org
Dataset Name
reactive hydrogen ACS 2023
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.
Dataset authors
Wojciech G. Stark, Julia Westermayr, Oscar A. Douglas-Gallardo, James Gardner, Scott Habershon, Reinhard J. Maurer
Publication
https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c06648
Original data link
https://dx.doi.org/10.17172/NOMAD/2023.05.03-2
License
CC-BY-4.0
Number of unique molecular configurations
3413
Number of atoms
191104
Elements included
Cu, H
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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