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DS_ngso7es93qnj_0
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DS_ngso7es93qnj_0
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VASP
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DS_ngso7es93qnj_0
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[
true,
true,
true
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Hf12Ta18Ti12Zr12
|
Hf2Ta3Ti2Zr2
|
A3B2C2D2
|
[
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"Ta",
"Ti",
"Zr"
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| 4
| 3
|
[
1,
1,
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[
"TiZrHfTa_APS2021_914"
] | null |
data/MD/8321/MD_2065588618372549510418321.json
| null | null | null |
{"input": {"encut": {"value": 250, "units": "eV"}, "ismear": 1, "kpoints": "3 x 3 x 3", "sigma": 0.1}, "hash": "2065588618372549510418321708530251552126731894147191487284670618390870394956449682126904985175914418620392166855139907980711576833905848050147920046611916", "id": "MD_2065588618372549510418321"}
|
End of preview. Expand
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Cite this dataset
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
Cite this dataset
Gubaev, K., Ikeda, Y., Tasnádi, F., Neugebauer, J., Shapeev, A. V., Grabowski, B., and Körmann, F. TiZrHfTa APS2021. ColabFit, 2023. https://doi.org/10.60732/434db566This 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_ngso7es93qnj_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
TiZrHfTa APS2021
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.
Dataset authors
Konstantin Gubaev, Yuji Ikeda, Ferenc Tasnádi, Jörg Neugebauer, Alexander V. Shapeev, Blazej Grabowski, Fritz Körmann
Publication
https://doi.org/10.1103/PhysRevMaterials.5.073801
License
CC-BY-4.0
Number of unique molecular configurations
3622
Number of atoms
223930
Elements included
Hf, Ta, Ti, Zr
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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