Dataset
AlNiCu_AIP_2020
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| Name | AlNiCu_AIP_2020 |
|---|---|
| Extended ID | AlNiCu_AIP_2020__Onat-Ortner-Kermode__DS_vmnudsz7kx0a_0 |
| Description | This dataset is formed from two parts: single-species datasets for Al, Ni, and Cu from the NOMAD Encyclopedia and multi-species datasets that include Al, Ni and Cu from NOMAD Archive. Duplicates have been removed from NOMAD Encyclopedia data. For the multi-species data, only the last configuration steps for each NOMAD Archive record were used because the last configuration typically cooresponds with a fully relaxed configuration. In this dataset, the NOMAD unique reference access IDs are retained along with a subset of their meta information that includes whether the supplied configuration is from a converged calculation as well as the Density Functional Theory (DFT) code, version, and type of DFT functionals with the total potential energies. This dataset consists of 39.1% Al, 30.7% Ni, and 30.2% Cu and has 27,987 atomic environments in 3337 structures. |
| Authors |
Berk Onat Christoph Ortner James R. Kermode |
| DOI |
10.60732/2744ff4e
https://commons.datacite.org/doi.org/10.60732/2744ff4e https://doi.datacite.org/dois/10.60732%2F2744ff4e https://doi.org/10.60732/2744ff4e Cite as: Onat, B., Ortner, C., and Kermode, J. R. "AlNiCu AIP 2020." ColabFit, 2023. https://doi.org/10.60732/2744ff4e. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Al (26.02%) Cu (35.16%) Ni (38.82%) |
| Number of Configurations | 1,017 |
| Number of Atoms | 4,650 |
| Links |
https://github.com/DescriptorZoo/sensitivity-dimensionality-results https://doi.org/10.1063/5.0016005 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_vmnudsz7kx0a_0 |
| Files | colabfitspec.json |
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