HEA25 - High Entropy Alloys -- ColabFit
Collection
Datasets in the High Entropy Alloys family in ColabFit format • 2 items • Updated
Datasets:
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000095822007017254871799 | 10000958220070172548717992982733673131460400981424991818672014161912506006419100716456616902071933501069651706871946247795107854127097287974469153424810971 | 2025-04-16T16:10:10 | DS_hvx1spm3gmia_0 | 1 | VASP | DFT-PBEsol | -260.029073 | [
[
0.271576,
1.29438,
1.176031
],
[
0.359314,
-0.03757,
-0.80856
],
[
1.241337,
1.30044,
-0.446434
],
[
0.344537,
-0.084384,
0.731753
],
[
-0.48826,
-0.330508,
-1.24674
],
[
0.277353,
0.464551,
-0.523012
],
[
0.000633... | [
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0.000018366607865105158,
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5.196399020514081e-7
],
[
-0.0000025338902254301064,
0.000020046748313684856,
0.0000026922130776624426
],
[
5.196399020514081e-7,
0.0000026922130776624426,
0.000020964515202090935
]
] | false | null | null | null | null | null | 2.785671 | 1.33504 | null | CO_5691153939232943218184147 | 5691153939232943218184147071965205496544724229302676868900813862288632328948710277566877074233285721695294005018371524874391983067428441607095533572336275 | 149533077486176624767897322673118926794250979375250570958528574060609670433899282827827111049371894838517754466154135632048026950776698838258978003869648 | [
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[
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[
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],
[
7.00562,
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7... | [
true,
true,
true
] | Lu10MoNb9Ni4Sc5Y2Zr5 | Lu10MoNb9Ni4Sc5Y2Zr5 | A10B9C5D5E4F2G | [
"Lu",
"Mo",
"Nb",
"Ni",
"Sc",
"Y",
"Zr"
] | [
0.2777777777777778,
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0.25,
0.1111111111111111,
0.1388888888888889,
0.05555555555555555,
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71
] | 36 | 7 | 3 | [
1,
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1
] | [
"bcc_class_2__137"
] | null | data/MD/5854/MD_1237869215831528427095854.json | data/MD/7103/MD_2791819057317405627027103.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 3386, "hash": "2791819057317405627027103526881923077040427153566218756749843674810606252733914211811598911268369178997493939793176136086875922591809462030097258144887412", "id": "MD_2791819057317405627027103"} | {"input": {"ENCUT": 550, "k-points-density": "0.04*pi*angstrom^\u22121 along reciprocal lattice vector", "k-points-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "123786921583152842709585465877571098314974445500027484754092731926670338739339621779446356454118083924872289969591650216125052389483399030496759894106265... |
PO_1000096522679843509111647 | 10000965226798435091116479250807612049607224529561742647893889444205410721610257333968887980635682922177628887732421611050651224454510558405315091413232912 | 2025-04-16T16:23:10 | DS_hvx1spm3gmia_0 | 1 | VASP | DFT-PBEsol | -328.571419 | [
[
-1.808012,
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],
[
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[
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[
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10.408449
],
[
-10.482709,
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],
[
... | [
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]
] | false | null | null | null | null | null | 25.454332 | 11.276917 | null | CO_9499887169446288436032452 | 9499887169446288436032452984565488832465666811992599081165887023821776996210183792458065544756853634990892704161080933456292446667041307585843769467196603 | 11784460119587155032959817773186530069140913082706184664388016029606456262243527533498600665286627948175756761331459907160294502193053740442092694327036492 | [
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[
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[
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7.0... | [
true,
true,
true
] | Fe2Ir12LuPt7Ru6Ti10V10 | Fe2Ir12LuPt7Ru6Ti10V10 | A12B10C10D7E6F2G | [
"Fe",
"Ir",
"Lu",
"Pt",
"Ru",
"Ti",
"V"
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] | 48 | 7 | 3 | [
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] | [
"fcc_class_3__17767"
] | null | data/MD/5854/MD_1237869215831528427095854.json | data/MD/1632/MD_9867887240249426718961632.json | null | {"class": 3, "crystal": "fcc", "hea25s_name": 2410, "hash": "9867887240249426718961632793305813110875670456907432708315857732825437574054110127525462872930891432759469172223384238707731799618837328388475098222416881", "id": "MD_9867887240249426718961632"} | {"input": {"ENCUT": 550, "k-points-density": "0.04*pi*angstrom^\u22121 along reciprocal lattice vector", "k-points-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "123786921583152842709585465877571098314974445500027484754092731926670338739339621779446356454118083924872289969591650216125052389483399030496759894106265... |
PO_1000299171770326731410723 | 10002991717703267314107234685723155933202673941535120716823560052752821839113073320168480542711915615413195981666605038023977023194716283324589268856355949 | 2025-04-16T17:11:08 | DS_hvx1spm3gmia_0 | 1 | VASP | DFT-PBEsol | -277.331698 | [
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[
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] | false | null | null | null | null | null | 2.317616 | 1.073274 | null | CO_6354507275621683737380896 | 6354507275621683737380896317303331902674416985523942422672508619309670873085295698449560539477669794808722441358061518242064990392406471292879729900034685 | 10151277713562791177250702713201176599421709791278906109566781431096638630433264118048209691841399080764163097450710074228353832207484883145734687276380586 | [
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[
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] | [
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],
[
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[
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[
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[
1.77785,
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1.6... | [
true,
true,
true
] | Ag2Au2CoCrCuFe2HfIr2LuMn2Mo2NbNiPd2PtRh2RuScTa2TiVW2Y2ZnZr | Ag2Au2CoCrCuFe2HfIr2LuMn2Mo2NbNiPd2PtRh2RuScTa2TiVW2Y2ZnZr | A2B2C2D2E2F2G2H2I2J2K2LMNOPQRSTUVWXY | [
"Ag",
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"Co",
"Cr",
"Cu",
"Fe",
"Hf",
"Ir",
"Lu",
"Mn",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Rh",
"Ru",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Y",
"Zn",
"Zr"
] | [
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] | 36 | 25 | 3 | [
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] | [
"bcc_class_4__2259"
] | null | data/MD/5854/MD_1237869215831528427095854.json | data/MD/5370/MD_1297571244428402622935370.json | null | {"class": 4, "crystal": "bcc", "hea25s_name": 403, "hash": "12975712444284026229353701155366685585690364785676501492300945381803225564846306153149696655427248352337736808166829409343114770974296390794346342864579258", "id": "MD_1297571244428402622935370"} | {"input": {"ENCUT": 550, "k-points-density": "0.04*pi*angstrom^\u22121 along reciprocal lattice vector", "k-points-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "123786921583152842709585465877571098314974445500027484754092731926670338739339621779446356454118083924872289969591650216125052389483399030496759894106265... |
PO_1000263944799324200834498 | 10002639447993242008344989353762632044953458687603778778451567540574359502912644778358583138904296023549492794193149644166120266122727222250885004535805621 | 2025-04-16T17:14:02 | DS_hvx1spm3gmia_0 | 1 | VASP | DFT-PBEsol | -249.419663 | [
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[
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[
0.8... | [
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]
] | false | null | null | null | null | null | 3.768954 | 1.411238 | null | CO_4674653618162809165043748 | 4674653618162809165043748511877516323679054714955380491716374375402433333671608223044622343000141354294140123895475410990498347429004593434494757909926437 | 5506621028935293370652754681616201018713950842504939335206209817297556359102466782764114877263674075479493910296483577298208524362172481174173635137130175 | [
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... | [
true,
true,
true
] | Fe13Lu2NbPd11Y9 | Fe13Lu2NbPd11Y9 | A13B11C9D2E | [
"Fe",
"Lu",
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"Pd",
"Y"
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] | 36 | 5 | 3 | [
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] | [
"bcc_class_1__15268"
] | null | data/MD/5854/MD_1237869215831528427095854.json | data/MD/2610/MD_5213912275944799223222610.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 336, "hash": "5213912275944799223222610400437648290616397714095985464667246457482832244177223357793265004722464476490186360949338814371270912572387389784909599389925707", "id": "MD_5213912275944799223222610"} | {"input": {"ENCUT": 550, "k-points-density": "0.04*pi*angstrom^\u22121 along reciprocal lattice vector", "k-points-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "123786921583152842709585465877571098314974445500027484754092731926670338739339621779446356454118083924872289969591650216125052389483399030496759894106265... |
PO_1000174409041457632629254 | 1000174409041457632629254431850922456456226394243820536965201587044315884436337951310142020809166545466430508629473190332009833869384458572172131146564430 | 2025-04-16T16:41:55 | DS_hvx1spm3gmia_0 | 1 | VASP | DFT-PBEsol | -492.717125 | [
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] | false | null | null | null | null | null | 2.561887 | 0.827428 | null | CO_1231179553025329502680491 | 12311795530253295026804919716383109967942395604299730198100771056654793452307031797717821339715083523631153925239601679942924734792813496710899189892643080 | 3732292970845144701531884078126162539615848869662021125682244647862858950552668983249812219196727343595381308050769191285387369887116035732732415057991847 | [
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[
0,
4.... | [
true,
true,
true
] | Cr12Hf16Mo19Zr | Cr12Hf16Mo19Zr | A19B16C12D | [
"Cr",
"Hf",
"Mo",
"Zr"
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] | 48 | 4 | 3 | [
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1
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End of preview. Expand in Data Studio
Cite this dataset
Lopanitsyna, N., Fraux, G., Springer, M. A., De, S., and Ceriotti, M. HEA25 high entropy transition-metal alloys. ColabFit, 2024. https://doi.org/10.60732/7766f043
Cite this dataset
Lopanitsyna, N., Fraux, G., Springer, M. A., De, S., and Ceriotti, M. HEA25 high entropy transition-metal alloys. ColabFit, 2024. https://doi.org/10.60732/7766f043This 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_hvx1spm3gmia_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HEA25 high entropy transition-metal alloys
Description
Dataset from "Modeling high-entropy transition-metal alloys with alchemical compression". Includes 25,000 structures utilized for fitting the aforementioned potential, with a focus on 25 d-block transition metals, excluding Tc, Cd, Re, Os and Hg. Each configuration includes a "class" field, indicating the crystal class of the structure. The class represents the following: 1: perfect crystals; 3-8 elements per structure, 2: shuffled positions (standard deviation 0.2\AA ); 3-8 elements per structure, 3: shuffled positions (standard deviation 0.5\AA ); 3-8 elements per structure, 4: shuffled positions (standard deviation 0.2\AA ); 3-25 elements per structure. Configuration sets include divisions into fcc and bcc crystals, further split by class as described above.
Dataset authors
Nataliya Lopanitsyna, Guillaume Fraux, Maximilian A. Springer, Sandip De, Michele Ceriotti
Publication
https://doi.org/10.1103/PhysRevMaterials.7.045802
Original data link
https://doi.org/10.24435/materialscloud:73-yn
License
CC-BY-4.0
Number of unique molecular configurations
25625
Number of atoms
1063584
Elements included
Ag, Au, Co, Cr, Cu, Fe, Hf, Ir, Lu, Mn, Mo, Nb, Ni, Pd, Pt, Rh, Ru, Sc, Ta, Ti, V, W, Y, Zn, 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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