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End of preview. Expand in Data Studio
Cite this dataset
Cao, Y., Sheriff, K., and Freitas, R. CrCoNi Cao 2022. ColabFit, 2024. https://doi.org/10.60732/76208b62
Cite this dataset
Cao, Y., Sheriff, K., and Freitas, R. CrCoNi Cao 2022. ColabFit, 2024. https://doi.org/10.60732/76208b62This 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_z2mkok0egrm8_0
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Dataset Name
CrCoNi Cao 2022
Description
Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors)
Dataset authors
Yifan Cao, Killian Sheriff, Rodrigo Freitas
Publication
https://doi.org/10.1073/pnas.2322962121
Original data link
License
MIT
Number of unique molecular configurations
1257
Number of atoms
108684
Elements included
Co, Cr, Ni
Properties included
energy, atomic forces, cauchy stress
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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