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int32 | dimension_types
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DS_4w9gf8dxzskh_0
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VASP
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DFT-PBEsol
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data/MD/2337/MD_5567564740972083057862337.json
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| 2025-04-16T16:10:44
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DS_4w9gf8dxzskh_0
| 1
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VASP
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DFT-PBEsol
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Co25Cr25Fe25Ni25
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CoCrFeNi
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ABCD
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data/MD/9495/MD_1097431422117183753669495.json
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{"input": {"incar": {"ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "1", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "550", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "# GGA": "PS", "NSW": "50", "ISIF": "2", "EDIFFG": "-0.003", "IBRION": "2", "POTIM": "0.1", "ISYM": "0", "# RWIGS": "-1.00", "EMIN": "-10.00", "EMAX": "10.00", "NEDOS": "201", "ISMEAR": "1", "SIGMA": "0.2", "ALGO": "F", "LWAVE": "F", "LCHARG": "T", "LELF": "F", "LPLANE": "T", "NCORE": "16", "LSCALU": "F", "NSIM": "4", "MAGMOM": "\\"}, "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Pd 04Jan2005", "PAW_PBE Fe 06Sep2000", "PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Mn_pv 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "10974314221171837536694952520855731486502241304108945080618787582552545898189791442432905945795899914215638173830390134484603661701512590021761082897114448", "id": "MD_1097431422117183753669495"}
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| 2025-04-16T18:34:55
|
DS_4w9gf8dxzskh_0
| 1
|
VASP
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DFT-PBEsol
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Ni4
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Ni
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A
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Co30Cr30Fe30Ni30
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CoCrFeNi
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ABCD
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data/MD/9495/MD_1097431422117183753669495.json
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DS_4w9gf8dxzskh_0
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VASP
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DFT-PBEsol
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Pd4
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A
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PO_5205004932724135951482139
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DS_4w9gf8dxzskh_0
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VASP
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DFT-PBEsol
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DS_4w9gf8dxzskh_0
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VASP
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DFT-PBEsol
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data/MD/9495/MD_1097431422117183753669495.json
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DS_4w9gf8dxzskh_0
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DFT-PBEsol
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[
5.284,
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]
] |
[
true,
true,
true
] |
Co30Cr30Fe30Ni30
|
CoCrFeNi
|
ABCD
|
[
"Co",
"Cr",
"Fe",
"Ni"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
24,
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28,
28,
28,
28,
28,
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28
] | 120
| 4
| 0
|
[
0,
0,
0
] |
[
"MRL_CoCrFeNiPd__20200313_Ni_alloys_Cij_Pd_paper_least__CrFeCoNi_sqs120__y_Cij_stress_big__y_dir__y_Cij_s4__0"
] | null |
data/MD/9495/MD_1097431422117183753669495.json
| null | null | null |
{"input": {"incar": {"ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "1", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "550", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "# GGA": "PS", "NSW": "50", "ISIF": "2", "EDIFFG": "-0.003", "IBRION": "2", "POTIM": "0.1", "ISYM": "0", "# RWIGS": "-1.00", "EMIN": "-10.00", "EMAX": "10.00", "NEDOS": "201", "ISMEAR": "1", "SIGMA": "0.2", "ALGO": "F", "LWAVE": "F", "LCHARG": "T", "LELF": "F", "LPLANE": "T", "NCORE": "16", "LSCALU": "F", "NSIM": "4", "MAGMOM": "\\"}, "kpoints": "Automatic mesh\n0\nA\n50 # RH\n", "potcars": ["PAW_PBE Pd 04Jan2005", "PAW_PBE Fe 06Sep2000", "PAW_PBE Cr_pv 02Aug2007", "PAW_PBE Ni 02Aug2007", "PAW_PBE Mn_pv 02Aug2007", "PAW_PBE Co 02Aug2007"]}, "hash": "10974314221171837536694952520855731486502241304108945080618787582552545898189791442432905945795899914215638173830390134484603661701512590021761082897114448", "id": "MD_1097431422117183753669495"}
|
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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