Dataset
TiZrHfTa_APS2021
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| Name | TiZrHfTa_APS2021 |
|---|---|
| Extended ID | TiZrHfTa_APS2021__Gubaev-Ikeda-Tasnádi-Neugebauer-Shapeev-Grabowski-Körmann__DS_ngso7es93qnj_0 |
| Description | A dataset used to train machine-learning interatomic potentials (moment tensor potentials) for multicomponent alloys to ab initio data in order to investigate the disordered body-centered cubic (bcc) TiZrHfTax system with varying Ta concentration. |
| Authors |
Konstantin Gubaev Yuji Ikeda Ferenc Tasnádi Jörg Neugebauer Alexander V. Shapeev Blazej Grabowski Fritz Körmann |
| DOI |
10.60732/434db566
https://commons.datacite.org/doi.org/10.60732/434db566 https://doi.datacite.org/dois/10.60732%2F434db566 https://doi.org/10.60732/434db566 Cite as: Gubaev, K., Ikeda, Y., Tasnádi, F., Neugebauer, J., Shapeev, A. V., Grabowski, B., and Körmann, F. "TiZrHfTa APS2021." ColabFit, 2023. https://doi.org/10.60732/434db566. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Hf (25.25%) Ta (24.26%) Ti (25.23%) Zr (25.25%) |
| Number of Configurations | 3,623 |
| Number of Atoms | 223,984 |
| Links |
https://doi.org/10.1103/PhysRevMaterials.5.073801 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_ngso7es93qnj_0 |
| Files | colabfitspec.json |
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