Dataset

TiZrHfTa_APS2021


Download Dataset XYZ file

Name TiZrHfTa_APS2021
Extended ID TiZrHfTa_APS2021_GubaevIkedaTasnadiNeugebauerShapeevGrabowskiKormann__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.
Elements Hf (25.25%)
Ta (24.26%)
Ti (25.23%)
Zr (25.25%)
Number of Data Objects 3,623
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)
Data Objects
ColabFit ID DS_ngso7es93qnj_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.