Dataset

TiZrHfTa_APS2021

Download Original Data Files 4.2 MB

Download Dataset Parquet Files 7.2 MB

Download Dataset XYZ Files 4.6 MB

Find on Hugging Face 🤗

Species content of dataset

Dataset viewer powered by Hugging Face

Name :

TiZrHfTa_APS2021

Extended ID :

TiZrHfTa_APS2021__Gubaev-Ikeda-Tasnadi-Neugebauer-Shapeev-Grabowski-Kormann__DS_ngso7es93qnj_0

ColabFit ID :

DS_ngso7es93qnj_0

Files :

colabfitspec.json

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.

Num. Configurations :

3,622

Num. Atoms :

223,930

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Hf (25.25%) Ta (24.27%) Ti (25.23%) Zr (25.25%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1103/PhysRevMaterials.5.073801

Configuration Sets by Name :

Configuration Sets by ID :

Report an issue with this dataset

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.