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PO_5209210917498139289912041 | 5209210917498139289912041578304679236872765695326253837750903187445491936186652446560220288588090455398381395745060532140380614090960942871547355159754386 | 2025-04-16T20:36:03 | DS_4w9gf8dxzskh_0 | 1 | VASP | DFT-PBEsol | -702.511645 | [
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PO_1087086941940491100310932 | 10870869419404911003109327594959364273117214527489704942592559235408261150447367878383370627471899380523998786474003129668097758407080152014141700184037721 | 2025-04-16T18:46:02 | DS_4w9gf8dxzskh_0 | 1 | VASP | DFT-PBEsol | -783.91998 | [
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PO_5258181139773098781276857 | 5258181139773098781276857323116724630353847363911616864059465600190903694180195513798992039956493078251912462941459893489919854182154445704902637970594643 | 2025-04-16T18:57:59 | DS_4w9gf8dxzskh_0 | 1 | VASP | DFT-PBEsol | -675.382306 | [
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[
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PO_5280479959652949832586361 | 5280479959652949832586361191845194622108376563664198604028143144095520314866795876138089399342142718786680539804487167733000710694242154250502773876197456 | 2025-04-16T15:44:12 | DS_4w9gf8dxzskh_0 | 1 | VASP | DFT-PBEsol | -783.557736 | [
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[
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[
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5.3122... | [
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PO_5328498832312250103583728 | 5328498832312250103583728833145983630501340794021030669806942502673129050518636226614753032886092286297204269906900528084125421762916690964556757043337970 | 2025-04-16T20:56:38 | DS_4w9gf8dxzskh_0 | 1 | VASP | DFT-PBEsol | -783.892197 | [
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[
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End of preview. Expand in Data Studio
Cite this dataset
Yin, B., and Curtin, W. A. CoCrFeNiPd MRL2020. ColabFit, 2024. https://doi.org/10.60732/74f33a37
Cite this dataset
Yin, B., and Curtin, W. A. CoCrFeNiPd MRL2020. ColabFit, 2024. https://doi.org/10.60732/74f33a37This 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_4w9gf8dxzskh_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
CoCrFeNiPd MRL2020
Description
The dataset for "Origin of high strength in the CoCrFeNiPd high-entropy alloy", containing DFT-calculated values of the high-entropy alloy CoCrFeNiPd, created to explore the reasons behind experimental findings of the increased strength CoCrFeNiPd in comparison to CoCrFeNi.
Dataset authors
Binglun Yin, W. A. Curtin
Publication
https://doi.org/10.24435/materialscloud:2020.0045/v1
Original data link
https://doi.org/10.24435/materialscloud:2020.0045/v1
License
CC-BY-4.0
Number of unique molecular configurations
102
Number of atoms
8508
Elements included
Co, Cr, Fe, Ni, Pd
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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