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_1000696777725151645704174 | 10006967777251516457041743106651957250599013952095845694214140101466393966464706531057277289761411072906650470656285291723701973387963250554123676367975078 | 2025-04-16T16:47:36 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -521.391018 | [
[
0.036616,
-0.020615,
0.034769
],
[
0.037959,
0.064817,
-0.05195
],
[
0.027186,
0.018699,
-0.003117
],
[
-0.026585,
0.016376,
-0.057602
],
[
0.012281,
-0.05033,
-0.04762
],
[
0.052323,
-0.089456,
0.067328
],
[
-0.04... | [
[
-0.0012778865784333383,
0.0065288057909476645,
0.004538450945794752
],
[
0.0065288057909476645,
-0.033730800523737114,
-0.01436427151739899
],
[
0.004538450945794752,
-0.01436427151739899,
-0.015344313280345178
]
] | null | null | null | null | null | null | 0.138429 | 0.045792 | null | CO_2275143959729081535817613 | 2275143959729081535817613892815237246150737003898665612693791604887557960081968232829882853788759721523764353736877264141047319545900075226629720499377196 | 1641630594432349515261343856657381340392773309951961156739325288409866052517128975539360957495689348928083957337244421139021855084716665994169284298092454 | [
[
10.2632,
0,
0
],
[
0,
10.2632,
0
],
[
0,
0,
10.2632
]
] | [
[
0.22583,
3.45938,
0.1335
],
[
1.65928,
8.40679,
1.79752
],
[
-0.04219,
6.74236,
6.77933
],
[
2.15722,
8.82781,
9.12524
],
[
3.83804,
0.46037,
10.0246
],
[
3.15909,
-0.07011,
3.4273
],
[
3.40841,
-0.06158,
7... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_303"
] | 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"} |
PO_1000881730781187364684389 | 10008817307811873646843893099306241196190626382158878418876264139185034714485909693730126065662633721346036816583170246059560714256708993066309013348499545 | 2025-04-16T18:30:27 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -460.443591 | [
[
-0.155294,
-0.730789,
0.697383
],
[
0.430461,
-0.658428,
1.650636
],
[
0.900272,
-5.029959,
0.567786
],
[
-1.696155,
2.053195,
-3.990272
],
[
-0.413678,
2.661825,
-0.852474
],
[
-0.328641,
0.258772,
-0.473238
],
[
... | [
[
-0.060551002143296284,
-0.057309162303312525,
0.09299848597566054
],
[
-0.057309162303312525,
-0.1383926697727532,
0.00979192917705069
],
[
0.09299848597566054,
0.00979192917705069,
-0.10555009841272053
]
] | null | null | null | null | null | null | 7.274189 | 1.906081 | null | CO_1266099972932215440923939 | 12660999729322154409239398876041156711177805339146298313309581557789546306998930944429136443265496886993594543657309533331242252935909077599756585238100998 | 2719961588235195449671924834615249860743234920660916175970693194179116206494222287974103108866101280599738392278271398953302441181043304221150780935568785 | [
[
10.6774,
0,
0
],
[
0,
10.6774,
0
],
[
0,
0,
10.6774
]
] | [
[
7.14116,
0.96082,
0.94277
],
[
2.25669,
3.29592,
1.33968
],
[
8.36782,
2.33561,
3.52494
],
[
4.60541,
1.96105,
2.87457
],
[
10.4867,
3.71964,
2.54126
],
[
0.30605,
2.49844,
4.81151
],
[
2.73854,
1.88632,
5.... | [
true,
true,
true
] | Hf16Ta6Ti16Zr16 | Hf8Ta3Ti8Zr8 | A8B8C8D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2962962962962963,
0.1111111111111111,
0.2962962962962963,
0.2962962962962963
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2909"
] | 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"} |
PO_1001382145754355140460398 | 10013821457543551404603987252327702280625552379995547625270029164917052647223001802110482957153525828432973303557971766510027966344407332371642215509150545 | 2025-04-16T16:08:59 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -521.206232 | [
[
0.048077,
0.017331,
-0.049423
],
[
0.082171,
0.011503,
0.087972
],
[
0.007956,
-0.060902,
-0.006256
],
[
0.023223,
0.031457,
-0.007836
],
[
0.023926,
0.026905,
-0.091335
],
[
-0.010563,
0.033765,
-0.059024
],
[
0.0... | [
[
-0.009588643224820673,
0.0077884671627334225,
-0.00022413259271046777
],
[
0.0077884671627334225,
-0.024490433508140726,
-0.0048267462523193
],
[
-0.00022413259271046777,
-0.0048267462523193,
-0.026071033279179402
]
] | null | null | null | null | null | null | 0.12567 | 0.073295 | null | CO_6422946413826506515508169 | 642294641382650651550816984098118921940709707153939468961406903713791751713296766139276559552042189459964288106200975394132919575341737927958110357146770 | 11500995817614527582016142506909639353619084749370919310127877215463215240455619628630607084213265160372197818759138759046177643314548804932077613230755089 | [
[
10.2633,
0,
0
],
[
0,
10.2633,
0
],
[
0,
0,
10.2633
]
] | [
[
0.15853,
3.57818,
0.14094
],
[
1.804,
8.47558,
1.69237
],
[
0.07757,
6.8123,
6.80445
],
[
2.03338,
8.63249,
8.92637
],
[
3.63359,
0.28939,
10.22343
],
[
3.1689,
10.14685,
3.28846
],
[
3.26493,
10.15456,
7.0... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_397"
] | 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"} |
PO_1001309150480582372289659 | 10013091504805823722896593517215419499327318748412997970682676473785390383808582460790567172833403711351418659406223093664274134009653324353139616815639487 | 2025-04-16T21:51:00 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.862025 | [
[
0.370511,
0.221662,
0.256209
],
[
0.53354,
-0.247069,
0.458801
],
[
0.640152,
-0.27888,
-0.259985
],
[
0.494139,
-0.001535,
-0.127611
],
[
0.033722,
0.092649,
-0.386402
],
[
-0.339169,
-0.188041,
-0.195314
],
[
-0.... | [
[
-0.08635071702077354,
0.0043762341236130466,
-0.00044564375158806464
],
[
0.0043762341236130466,
-0.08498301512601875,
-0.0005556191423861277
],
[
-0.00044564375158806464,
-0.0005556191423861277,
-0.08304777280644739
]
] | null | null | null | null | null | null | 1.340787 | 0.653341 | null | CO_1020877856207109876966238 | 10208778562071098769662388455625984105765631750199757150093904234170136119663211157157836883413829174111303977623349271551938132964247248132101059892019015 | 13301008896802598468254591573229950710189697452126019607544075319991836700757528195454809115578346553947837473285545456455968986303770805425743278663533482 | [
[
10.2629,
0,
0
],
[
0,
10.2629,
0
],
[
0,
0,
10.2629
]
] | [
[
10.25331,
3.42042,
10.25896
],
[
1.7341,
8.48474,
1.74547
],
[
10.21843,
6.84405,
6.85611
],
[
1.68666,
8.5546,
8.52432
],
[
3.44463,
0.00848,
10.24962
],
[
3.41015,
0.02068,
3.40546
],
[
3.44564,
0.05842,
... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_184"
] | 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"} |
PO_1001581521816497386551757 | 10015815218164973865517572758488476695233701884053321923670370502962270677910825500871740676890282960084491922228237061008459117011694755435330126741701332 | 2025-04-16T21:17:32 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -520.291429 | [
[
-0.074096,
0.077681,
0.036165
],
[
-0.036072,
-0.000355,
0.031972
],
[
-0.008228,
0.011765,
0.005329
],
[
0.08339,
0.040941,
-0.054649
],
[
-0.011187,
-0.010776,
-0.018477
],
[
-0.001304,
-0.008791,
0.031289
],
[
-... | [
[
0.239113275669139,
-0.0009612548204772806,
-0.013204723951992396
],
[
-0.0009612548204772806,
0.26826936207906,
-0.007945940437979459
],
[
-0.013204723951992396,
-0.007945940437979459,
0.24867813874419006
]
] | null | null | null | null | null | null | 0.178097 | 0.062619 | null | CO_2920983661595565819791632 | 2920983661595565819791632110462714869107289656734586024093768967141546146475324154010301624032101836256162077201892982701210961568361289548648385941788901 | 10509262393590130966026440584617933329366646758118994985943793017077712479826845190454541734827789701585849918563085446709122621331249581029937268337347916 | [
[
10.0833,
0,
0
],
[
0,
10.0833,
0
],
[
0,
0,
10.0833
]
] | [
[
0.00356,
3.34433,
-0.01591
],
[
1.5301,
8.42711,
1.71963
],
[
-0.05257,
6.70258,
6.68912
],
[
1.47704,
8.4627,
8.61742
],
[
3.48206,
-0.02967,
0.09099
],
[
3.42215,
0.00004,
3.24622
],
[
3.32257,
-0.12748,
... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_1819"
] | 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"} |
PO_4915996595931860879909759 | 4915996595931860879909759245640811162920521417771022455514198468726683078609060966788900136684260303390221183942512736183419484217120474584180900451071544 | 2025-04-16T16:25:26 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -440.008215 | [
[
0.343777,
-0.8312,
-1.24717
],
[
0.00347,
0.437114,
0.563697
],
[
1.362748,
-1.515193,
-1.177104
],
[
-0.100286,
-0.322378,
0.540483
],
[
-0.73184,
-1.087141,
0.638104
],
[
-0.484418,
-0.901746,
-1.142502
],
[
0.10... | [
[
-0.007054777764985847,
0.09128462998478426,
-0.049023621353793755
],
[
0.09128462998478426,
0.04444216641012167,
-0.02478540722942997
],
[
-0.049023621353793755,
-0.02478540722942997,
0.08539458023777949
]
] | null | null | null | null | null | null | 11.777388 | 1.99741 | null | CO_8226100105265706901626552 | 8226100105265706901626552615439709181817767204781177550033469208541314762726485646073455696159541454025579434121725990821144118869565367119685356711724930 | 8572893998681978345416598207755273545179006509204170790637540622578442680569631378697301723759782190563887924682204719768750320291192022996508162279501614 | [
[
10.6642,
0,
0
],
[
0,
10.6642,
0
],
[
0,
0,
10.6642
]
] | [
[
3.9488,
4.44934,
1.25558
],
[
1.00523,
10.59069,
2.42681
],
[
0.95609,
3.31909,
2.79199
],
[
9.87552,
3.42933,
4.53421
],
[
5.50867,
5.14679,
6.16761
],
[
0.68408,
2.63562,
8.06153
],
[
5.77704,
2.60691,
9.... | [
true,
true,
true
] | Hf18Ti18Zr18 | HfTiZr | ABC | [
"Hf",
"Ti",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
... | 54 | 3 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2993"
] | 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"} |
PO_4919821800815173165802412 | 491982180081517316580241230688847798855690841662315739917119853549135402146320538896913985358106238118653013479243649420256020312305680727065229952662165 | 2025-04-16T17:59:53 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -468.782863 | [
[
0.167197,
-0.096946,
-1.753673
],
[
0.935842,
0.124499,
-0.065916
],
[
-0.720642,
-0.770658,
0.053966
],
[
1.258313,
0.92711,
-1.518508
],
[
-0.797937,
0.584161,
-0.653822
],
[
0.040958,
0.162019,
-0.166595
],
[
-0... | [
[
0.1155260896938935,
-0.046008285879988293,
0.031578353686585015
],
[
-0.046008285879988293,
0.028665628622809074,
0.008478278751326042
],
[
0.031578353686585015,
0.008478278751326042,
0.08508331617767169
]
] | null | null | null | null | null | null | 4.673956 | 1.803967 | null | CO_7774072782775481752431591 | 7774072782775481752431591267380811211093509486971640974806901027667509690903666021961363145130189903835700282520085962605459935469774753876535652137751484 | 2125395671285695456453618263409534063163882084304636684809297702265766654045145305800862541713702893189098171411450815154418545709411897610139320502444990 | [
[
10.4952,
0,
0
],
[
0,
10.4952,
0
],
[
0,
0,
10.4952
]
] | [
[
9.68536,
0.99174,
1.86669
],
[
3.91193,
3.32411,
1.78838
],
[
5.53319,
0.60361,
1.73023
],
[
1.56993,
4.31264,
0.78888
],
[
2.85412,
4.32991,
4.11199
],
[
0.60978,
3.06946,
2.59491
],
[
6.46874,
2.94979,
4.... | [
true,
true,
true
] | Hf15Ta9Ti15Zr15 | Hf5Ta3Ti5Zr5 | A5B5C5D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2777777777777778,
0.16666666666666666,
0.2777777777777778,
0.2777777777777778
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_3045"
] | 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"} |
PO_1002057194743684511149306 | 1002057194743684511149306613968147885602760223746972508113221158031379361436812997104160306614435547354313428256241201847307553827236323515628441349502303 | 2025-04-16T16:30:40 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -481.811672 | [
[
-0.023237,
0.017956,
0.05525
],
[
-0.081794,
-0.027555,
0.050634
],
[
-0.019927,
-0.093461,
-0.032669
],
[
-0.001366,
-0.06015,
0.002174
],
[
0.019881,
0.022536,
-0.071144
],
[
-0.081731,
0.038474,
-0.078675
],
[
-... | [
[
0.4592880026127017,
-0.034630950969871996,
0.02432603215776496
],
[
-0.034630950969871996,
0.4592403798980712,
-0.026373184735963416
],
[
0.02432603215776496,
-0.026373184735963416,
0.4372471741911964
]
] | null | null | null | null | null | null | 0.221299 | 0.103124 | null | CO_7198224106268999015387252 | 7198224106268999015387252999612913104980660563483397069416431370798265311469115209589705505227627945067253269833636420446159316762587972369847566925708761 | 13404503287975443190081960831183391413843221409071862130997492275020449682664088690438834682287418269654887114304250152440653297981636250014184458340619600 | [
[
10.05447,
0,
0
],
[
0,
10.05447,
0
],
[
0,
0,
10.05447
]
] | [
[
-0.18333,
0.11556,
6.70322
],
[
1.76985,
1.65605,
8.43483
],
[
1.5126,
5.00088,
1.69124
],
[
1.68987,
5.21584,
4.79704
],
[
0.03255,
3.38183,
6.79074
],
[
1.43413,
8.56414,
1.58917
],
[
0.12566,
6.51221,
6.... | [
true,
true,
true
] | Hf16Ta6Ti16Zr16 | Hf8Ta3Ti8Zr8 | A8B8C8D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2962962962962963,
0.1111111111111111,
0.2962962962962963,
0.2962962962962963
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2756"
] | 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"} |
PO_1002894693345565249913767 | 10028946933455652499137670471582544490766877153120692020409081783624637966692756624687424770719014586096876351106193030385952303491115412866188184735659994 | 2025-04-16T18:40:27 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -466.597671 | [
[
0.011821,
0.017851,
0.01693
],
[
-0.035478,
0.034105,
0.001363
],
[
0.00211,
-0.019656,
0.046075
],
[
-0.00875,
-0.009248,
0.025523
],
[
0.015487,
-0.001375,
-0.002478
],
[
-0.090055,
-0.079441,
-0.004461
],
[
-0.0... | [
[
0.28277194543868855,
0.015838952878571427,
0.0013722581964166931
],
[
0.015838952878571427,
0.27890582985593393,
0.008347581550230045
],
[
0.0013722581964166931,
0.008347581550230045,
0.2714143336974101
]
] | null | null | null | null | null | null | 0.126351 | 0.055317 | null | CO_3287286946100742182625054 | 328728694610074218262505438643506740297876961026295090678922872017210228029733709252243635838856374643480058763703385722410067364660893397803804533849495 | 6801569992784161723089441944813300442012680121044520533085583164459613707075237931202186292381140085109104877877026050989213999762889133205449597768908004 | [
[
10.22001,
0,
0
],
[
0,
10.22001,
0
],
[
0,
0,
10.22001
]
] | [
[
1.77611,
1.82872,
1.82716
],
[
1.94592,
2.06818,
5.36999
],
[
0.17691,
0.33246,
6.47401
],
[
0.29165,
3.05442,
-0.13167
],
[
-0.25193,
3.31879,
6.68872
],
[
-0.43855,
6.50428,
6.92102
],
[
4.93012,
1.54393,
... | [
true,
true,
true
] | Hf18Ti18Zr18 | HfTiZr | ABC | [
"Hf",
"Ti",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
... | 54 | 3 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2384"
] | 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"} |
PO_4927255573855175280034032 | 4927255573855175280034032881800945670553933872241381327274388748592444163499063456900980524788185365292271095244205910479763254804682154040410665729164457 | 2025-04-16T16:32:22 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -515.496839 | [
[
0.159651,
-0.411617,
0.446635
],
[
0.603964,
-0.639065,
0.272283
],
[
-0.695978,
-1.293234,
0.239447
],
[
-0.014084,
-0.372234,
-0.726795
],
[
-0.515672,
1.051202,
-1.683267
],
[
1.497828,
0.159928,
-0.751486
],
[
... | [
[
0.05295652108419531,
0.005739254886523432,
0.00006971765693611599
],
[
0.005739254886523432,
0.05584446735674149,
-0.003942199578999124
],
[
0.00006971765693611599,
-0.003942199578999124,
0.06441674323550334
]
] | null | null | null | null | null | null | 2.535352 | 1.108023 | null | CO_3997939573431167589899336 | 3997939573431167589899336230642792802984622712416635975081963387363857436338537063322604058424940997219367054904557101153467519869960137561799166040891599 | 6719216441537093121361527645811639929258463109798754753134110743655006012766068237507505718575998273961950645590980238185950146669287716806844777971581229 | [
[
10.2425,
0,
0
],
[
0,
10.2425,
0
],
[
0,
0,
10.2425
]
] | [
[
1.69028,
1.62534,
1.53294
],
[
5.16127,
1.77763,
1.48586
],
[
3.6886,
0.38036,
3.17636
],
[
6.9853,
0.1584,
0.16184
],
[
1.86277,
1.20296,
5.28223
],
[
1.50406,
1.70002,
8.67784
],
[
0.1365,
3.37209,
6.7078... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_1203"
] | 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"} |
PO_4935996267617215370446133 | 4935996267617215370446133443788919134582721789820534781932561053706306932740725634186810990450028860009871178748906326739849011255210631056551614146313711 | 2025-04-16T16:49:48 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.318659 | [
[
-0.884585,
0.283895,
-0.560168
],
[
-0.012675,
-0.240873,
1.460913
],
[
1.048951,
-0.049918,
0.777352
],
[
0.284934,
-2.137029,
0.562169
],
[
0.333038,
0.243738,
-0.59502
],
[
0.245645,
0.678799,
0.137364
],
[
-0.1... | [
[
-0.0380126630293668,
-0.01755992418985122,
-0.02716454567803415
],
[
-0.01755992418985122,
-0.05893632373243029,
-0.008968798953529207
],
[
-0.02716454567803415,
-0.008968798953529207,
-0.044827829259009994
]
] | null | null | null | null | null | null | 3.036493 | 1.359051 | null | CO_1647479622946890020769758 | 164747962294689002076975896152848298843166066879997434927611987315713353557813979362094763583853142270005495295254740384117808699259869692932144724731004 | 9929203593629637250292245314584010947808154353349907734522586180032570610961136901306962734798892167921436135321784747916608418580249005532809170891974753 | [
[
10.3591,
0,
0
],
[
0,
10.3591,
0
],
[
0,
0,
10.3591
]
] | [
[
1.9294,
1.4157,
2.1317
],
[
5.21917,
1.65648,
1.26629
],
[
3.74246,
0.00658,
3.21704
],
[
6.92645,
0.39383,
9.97256
],
[
1.62133,
1.61847,
5.22987
],
[
1.5351,
1.49792,
8.31937
],
[
10.23092,
3.25793,
6.955... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_1780"
] | 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"} |
PO_4931739331918783859497216 | 493173933191878385949721603448066003525454855313843299915522709191110685527242520603359494304873838499389819299065158192284866736117216509774917180361435 | 2025-04-16T21:27:46 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.31093 | [
[
-2.439615,
-2.868576,
2.015574
],
[
-0.626138,
1.645439,
-0.846518
],
[
0.800211,
-0.522521,
-0.21172
],
[
-0.981239,
-0.409828,
0.684084
],
[
0.120853,
0.022141,
0.185355
],
[
0.312589,
-0.952664,
0.400989
],
[
-0... | [
[
0.03302819384143643,
0.007265678358349442,
-0.01525156445473455
],
[
0.007265678358349442,
0.0026329182096625934,
-0.021989398386308045
],
[
-0.01525156445473455,
-0.021989398386308045,
0.010493349972617451
]
] | null | null | null | null | null | null | 4.271181 | 1.357593 | null | CO_6349786307188110592791675 | 6349786307188110592791675085786805198756409477355736708346315458962344475843526149177870051740230655898153418891001686803107470976096819823949023586575634 | 548058932344474643298796425928796813840725301423062734776259295258362421756950502712795185991204031778930427475034026531509102681761975438596824198905083 | [
[
10.3228,
0,
0
],
[
0,
10.3228,
0
],
[
0,
0,
10.3228
]
] | [
[
1.53393,
2.16079,
1.54213
],
[
5.32815,
1.51995,
1.6574
],
[
7.05045,
0.11295,
0.17881
],
[
3.4617,
0.3307,
3.01031
],
[
1.85177,
1.80541,
5.31196
],
[
10.1423,
3.58526,
6.81595
],
[
3.74758,
10.30184,
6.83... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2195"
] | 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"} |
PO_1005296113233856453404969 | 10052961132338564534049698533875643906059021939974447738022544393969375786797546992475486962394530185054205233461517636224133621209025749285128008241608595 | 2025-04-16T18:45:21 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -928.298517 | [
[
-2.228764,
-2.499469,
-0.786254
],
[
-0.974392,
-1.270075,
-0.780118
],
[
3.468545,
-2.875962,
-5.656436
],
[
5.021295,
0.869835,
-1.178374
],
[
0.652842,
-1.911595,
6.021439
],
[
1.816571,
1.493341,
4.432543
],
[
... | [
[
3.477354760811649,
-0.02966470698858921,
0.16665197615146723
],
[
-0.02966470698858921,
3.901304649470516,
0.42458465013696944
],
[
0.16665197615146723,
0.42458465013696944,
3.7655747947361387
]
] | null | null | null | null | null | null | 18.988698 | 7.042281 | null | CO_8353712733360248858640728 | 8353712733360248858640728158167774016400405503000190838455318883257022425412096147591708083242467017144191191414996525989725941647034523379861423920191485 | 4096761455914381296373359563402884941281248584219939525419290152731871288602810253192324118656795162947235491849488465623926349595016977177184542658464121 | [
[
13.8636,
0,
0
],
[
0.000056,
13.8641,
0
],
[
-0.000524,
0.000425,
13.8645
]
] | [
[
3.2062,
10.8792,
4.83685
],
[
4.45908,
8.2137,
4.92435
],
[
8.18607,
8.99773,
5.85402
],
[
11.3703,
8.96713,
6.15733
],
[
5.39147,
6.01651,
8.83774
],
[
7.80708,
10.3256,
7.38057
],
[
0.2337,
5.71007,
7.592... | [
true,
true,
true
] | Hf30Ta38Ti30Zr30 | Hf15Ta19Ti15Zr15 | A19B15C15D15 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.234375,
0.296875,
0.234375,
0.234375
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 128 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_3637"
] | 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"} |
PO_1004448930140245513104433 | 10044489301402455131044333557296001498374815757546444571618386247423383332858998406496757874869191317877007679378429702927803844279662219380364441963895349 | 2025-04-16T18:27:12 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.23395 | [
[
0.707266,
-0.337741,
0.551976
],
[
0.515145,
-0.576154,
0.480506
],
[
0.844302,
-0.438161,
-0.452214
],
[
0.169508,
0.054358,
-0.146623
],
[
0.325433,
0.189021,
-0.20417
],
[
-0.284502,
-0.398857,
-0.041763
],
[
-0... | [
[
-0.05764532998483259,
0.003104276978849297,
0.00037717439647712525
],
[
0.003104276978849297,
-0.06102960106306901,
-0.0011404485474813889
],
[
0.00037717439647712525,
-0.0011404485474813889,
-0.05855103537408951
]
] | null | null | null | null | null | null | 1.340019 | 0.764809 | null | CO_5962805491014372904702129 | 5962805491014372904702129670037444501900720657560387210801393201385331164195811484975854736135503098963645790790097634458142098261222551106014907083087194 | 710482874540888287520272814169903095528077403907872806835681542417562002273978209470559005263369946063595460170563061582091380506475095921885492382392071 | [
[
10.2587,
0,
0
],
[
0,
10.2587,
0
],
[
0,
0,
10.2587
]
] | [
[
10.16135,
3.53876,
0.03605
],
[
1.76001,
8.66241,
1.8036
],
[
10.18362,
6.9517,
6.96168
],
[
1.7895,
8.56331,
8.49897
],
[
3.3236,
10.23115,
10.16728
],
[
3.51358,
0.09465,
3.36766
],
[
3.45264,
0.09942,
6.... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_634"
] | 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"} |
PO_1004381736195838709751586 | 10043817361958387097515863037334867199610554059047508926979920634625343478204036692202291528092423607817879137549605394336504569794267736510928279946189310 | 2025-04-16T18:49:16 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -458.011547 | [
[
-0.556292,
0.932972,
0.967278
],
[
-0.114111,
0.655714,
0.125823
],
[
-1.467757,
-0.293034,
0.409502
],
[
-0.482995,
0.589893,
-0.324946
],
[
0.623215,
-1.282883,
0.091476
],
[
1.182554,
0.689281,
0.906942
],
[
-0.... | [
[
0.02253677873664801,
-0.07501251637287654,
-0.06520342304572967
],
[
-0.07501251637287654,
-0.006491856056922436,
-0.01030310877446053
],
[
-0.06520342304572967,
-0.01030310877446053,
0.11531600049671628
]
] | null | null | null | null | null | null | 11.047561 | 2.018317 | null | CO_1033946360186837021160281 | 10339463601868370211602816959549235098022935493395866670785221327700210423922219636954132690668046936255712495212979475031648915429281384458045798102662523 | 9159022932637369308274853876641143489408314644570184369823862960181441099941610073777030319221235030390521487808981834271295876116799569353851873136050072 | [
[
10.5933,
0,
0
],
[
0,
10.5933,
0
],
[
0,
0,
10.5933
]
] | [
[
1.29272,
3.31381,
1.69655
],
[
2.18945,
0.76836,
2.68666
],
[
3.63027,
3.86758,
4.30962
],
[
0.86492,
4.82014,
5.05774
],
[
2.83464,
5.00785,
6.81667
],
[
10.2352,
1.6514,
10.2141
],
[
8.32902,
0.1568,
9.11... | [
true,
true,
true
] | Hf16Ta6Ti16Zr16 | Hf8Ta3Ti8Zr8 | A8B8C8D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2962962962962963,
0.1111111111111111,
0.2962962962962963,
0.2962962962962963
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2947"
] | 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"} |
PO_4952800626623291188381532 | 4952800626623291188381532177167317994794746651104990627983213933954099843938909544474648527483397958523363858205209723484462023744949582827746259857527836 | 2025-04-16T21:23:51 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -473.626037 | [
[
-0.04137,
-0.039073,
-0.05352
],
[
0.070735,
-0.019942,
0.03212
],
[
-0.09984,
0.150259,
0.043571
],
[
0.102571,
-0.023626,
0.047077
],
[
0.072676,
0.052272,
0.000816
],
[
0.123586,
-0.018484,
0.209103
],
[
-0.0296... | [
[
0.441761220836309,
0.04599886120120821,
-0.024763624362580637
],
[
0.04599886120120821,
0.45895670330829985,
-0.034656291496923085
],
[
-0.024763624362580637,
-0.034656291496923085,
0.4519400611640731
]
] | null | null | null | null | null | null | 0.617009 | 0.170412 | null | CO_1117652671036675724442414 | 11176526710366757244424142627809173988920934919255937023995579322845939120361045276383296916742460438779742400709488992467627365895062805663001527276600774 | 12875769113951917471050102247789674607598761950617025544639640578884809270354088387846182355705422110672193668212937879268485770952403333632430931720637485 | [
[
10.07724,
0,
0
],
[
0,
10.07724,
0
],
[
0,
0,
10.07724
]
] | [
[
1.71027,
1.65927,
1.68723
],
[
-0.02498,
0.00394,
3.31485
],
[
1.93235,
1.67243,
4.79171
],
[
0.04276,
3.46371,
-0.30595
],
[
-0.32143,
3.01917,
3.6641
],
[
1.47208,
5.15497,
4.95982
],
[
-0.04522,
3.39281,
... | [
true,
true,
true
] | Hf17Ta3Ti17Zr17 | Hf17Ta3Ti17Zr17 | A17B17C17D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.3148148148148148,
0.05555555555555555,
0.3148148148148148,
0.3148148148148148
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2719"
] | 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"} |
PO_4952090160848034442898910 | 4952090160848034442898910496538916095264450554954827100277262215130556048833256127751962694620362557682807281804241463713398599319728672061225279982132665 | 2025-04-16T21:27:46 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -519.579621 | [
[
-0.177855,
-0.405308,
-0.075205
],
[
0.153405,
-0.30863,
0.041581
],
[
-0.098379,
0.081496,
0.058713
],
[
-0.247502,
-0.153776,
-0.477956
],
[
-0.071316,
-0.068551,
0.082787
],
[
0.269016,
-0.352621,
-0.110136
],
[
... | [
[
-0.029113706562956233,
-0.007128739648127563,
-0.006370958025154076
],
[
-0.007128739648127563,
-0.04747809886404254,
0.0010044460636283927
],
[
-0.006370958025154076,
0.0010044460636283927,
-0.03736086223135082
]
] | null | null | null | null | null | null | 0.729781 | 0.343011 | null | CO_1952382920848432026547362 | 195238292084843202654736216616959879652377280311184284165403220482650549833756767611435237136768178848372721295296493598385391572997878797672901823891427 | 4532255080604534561152811638708603977947760959839663962516837363652136932548863588900057043947051224043224802646822082925070523435256710013399015137291592 | [
[
10.2613,
0,
0
],
[
0,
10.2613,
0
],
[
0,
0,
10.2613
]
] | [
[
1.7551,
1.68926,
1.63354
],
[
1.76471,
1.60668,
5.09182
],
[
1.71064,
1.7279,
8.67523
],
[
1.62124,
5.1707,
1.63564
],
[
10.23877,
3.33223,
6.81709
],
[
5.17363,
1.67645,
1.68148
],
[
3.50548,
0.0184,
3.502... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_553"
] | 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"} |
PO_4952889451882562929884054 | 4952889451882562929884054176778259610961412490891311344398370490957898401048859641777369255623952674692911229810014371772669480796650619732865860905975995 | 2025-04-16T18:47:56 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -514.648745 | [
[
0.178764,
0.32882,
-0.986305
],
[
-0.677665,
-0.570094,
-0.986485
],
[
-0.574296,
-0.207543,
0.759513
],
[
0.410928,
0.220621,
-0.783218
],
[
1.049595,
-0.001485,
0.687038
],
[
0.534611,
0.64317,
-0.04688
],
[
-0.4... | [
[
0.07510501553812211,
-0.016540311259046925,
0.0008655100704862313
],
[
-0.016540311259046925,
0.07112024886688448,
0.006785019740565172
],
[
0.0008655100704862313,
0.006785019740565172,
0.12407358678142559
]
] | null | null | null | null | null | null | 2.572004 | 1.222595 | null | CO_1029609817918213248444506 | 10296098179182132484445063975456401000749419983187018321425670558216224712940509038197967797461422451666730229769791877528452910250160494609419054573050215 | 1368756142298952395553526699971898501843131738266425738956142167465081393576697459365419154302544679474083360342483178285438055473781644205133006851240761 | [
[
10.2442,
0,
0
],
[
0,
10.2442,
0
],
[
0,
0,
10.2442
]
] | [
[
10.18995,
3.44926,
0.39623
],
[
1.95799,
8.55128,
1.92646
],
[
0.16457,
6.89486,
6.67243
],
[
1.75717,
8.54374,
8.62897
],
[
3.27665,
10.22257,
9.90701
],
[
3.16781,
10.21941,
3.63789
],
[
3.70811,
0.2109,
... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_1031"
] | 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"} |
PO_4958238178831638141581381 | 4958238178831638141581381666975174167740214098821883554090346822509406261480927957302420907631309548794675192756465831308495611554220773990462197407688662 | 2025-04-16T21:13:01 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -520.560098 | [
[
-0.175166,
0.026966,
0.183248
],
[
0.037774,
-0.047839,
-0.037664
],
[
-0.028894,
-0.003231,
-0.087835
],
[
-0.00343,
0.131508,
0.091723
],
[
0.085988,
-0.042656,
-0.082973
],
[
0.075517,
0.163343,
0.187814
],
[
-0... | [
[
-0.022806474345977424,
-0.0027306602425739256,
-0.0011693467347342282
],
[
-0.0027306602425739256,
-0.03766263919758728,
0.003986576708884154
],
[
-0.0011693467347342282,
0.003986576708884154,
-0.036756247242326505
]
] | null | null | null | null | null | null | 0.397877 | 0.136099 | null | CO_1930011380316708753304494 | 193001138031670875330449495822137778867994240383971876957229561786517006670103694048272307490126923660240556086475871680055316487235366760782696870676038 | 1654636505467709455916215476710671849898491024585911502888812864549889608925776895573395773711823722139767236928494058770319380335736773663128600195778022 | [
[
10.263,
0,
0
],
[
0,
10.263,
0
],
[
0,
0,
10.263
]
] | [
[
1.68288,
1.58508,
1.55658
],
[
1.74533,
1.60487,
5.19486
],
[
1.70524,
1.71212,
8.70008
],
[
1.44515,
5.14263,
1.44281
],
[
10.18905,
3.31098,
6.85836
],
[
5.23792,
1.54945,
1.65187
],
[
3.48069,
0.00576,
3... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_447"
] | 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"} |
PO_4969706388669622112962087 | 4969706388669622112962087653124941977217896339785507790805640510327738476833666835087476223424295930115203928817363642385191286117051779318946189986740210 | 2025-04-16T18:48:00 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -518.996102 | [
[
-0.052726,
-0.408154,
-0.373099
],
[
0.431516,
0.199652,
0.034534
],
[
0.103738,
0.039305,
0.039517
],
[
-0.178615,
-0.268321,
-0.266083
],
[
0.001898,
0.083554,
0.01285
],
[
0.429183,
-0.745578,
-0.186669
],
[
0.1... | [
[
-0.008681814363921094,
-0.009912577548454014,
-0.009871321173131926
],
[
-0.009912577548454014,
-0.03910548886221771,
0.004959627981609354
],
[
-0.009871321173131926,
0.004959627981609354,
-0.02295808060264513
]
] | null | null | null | null | null | null | 1.293217 | 0.478583 | null | CO_1188981712289955986846411 | 1188981712289955986846411747494420543499625232108709240785633728317842329877190878563245717850189929275577003643172199553397617311881178179512211135658533 | 8258182054034390865712886242723312580144881000627150461479096856494664895977128545313616844624531981390802998706474461609994295743514473112022523853151808 | [
[
10.2464,
0,
0
],
[
0,
10.2464,
0
],
[
0,
0,
10.2464
]
] | [
[
1.79122,
1.62179,
1.70503
],
[
1.81951,
1.4058,
4.9715
],
[
1.66866,
1.78649,
8.76719
],
[
1.64453,
5.25612,
1.55798
],
[
0.02265,
3.2396,
6.75962
],
[
5.18546,
1.73763,
1.67699
],
[
3.5876,
-0.03233,
3.484... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_864"
] | 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"} |
PO_4959196304148444519404449 | 4959196304148444519404449898024205777031131921377311376375318751334976808864929392696171434794444245432531330658213297439497315831497074153842550487754776 | 2025-04-16T21:14:40 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.907729 | [
[
0.171074,
-0.106558,
-0.518463
],
[
0.110684,
-0.229662,
0.125844
],
[
0.051765,
0.063172,
0.28426
],
[
-0.429506,
0.043871,
-0.605917
],
[
-0.211382,
-0.433853,
-0.069785
],
[
0.257002,
-0.543905,
-0.315056
],
[
0... | [
[
-0.0824981455128221,
-0.005664107116647798,
-0.004000370444052356
],
[
-0.005664107116647798,
-0.08458143642885942,
0.004347710426907759
],
[
-0.004000370444052356,
0.004347710426907759,
-0.0853314785805168
]
] | null | null | null | null | null | null | 1.291067 | 0.622112 | null | CO_6800321274841115242042603 | 6800321274841115242042603516562279880560992517079088559563098599863336666798734039558338232404101516932003845933767554345931579950134572215844632871541164 | 9650849839521813604098739941198075456435216032783923453246599832758271222530296280383066078454156674764182693819856582119172727813094665611949842388550870 | [
[
10.263,
0,
0
],
[
0,
10.263,
0
],
[
0,
0,
10.263
]
] | [
[
1.70689,
1.6977,
1.72357
],
[
1.77568,
1.72328,
5.14456
],
[
1.70451,
1.70066,
8.56785
],
[
1.67659,
5.12944,
1.73395
],
[
10.25253,
3.43033,
6.86404
],
[
5.12935,
1.66641,
1.73993
],
[
3.37787,
10.22923,
3... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_191"
] | 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"} |
PO_1003430824042855957262671 | 10034308240428559572626719184707713803253651090186816697581848649529588449988016662353495648612989006472785180864020612821908201051245063989197607652494702 | 2025-04-16T18:49:39 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -470.795935 | [
[
1.396158,
0.013663,
-0.458557
],
[
-0.579199,
-0.344099,
0.856467
],
[
-1.133313,
-0.351512,
-0.854553
],
[
-1.386293,
1.05672,
-2.01667
],
[
1.682434,
1.060847,
1.083508
],
[
-1.283092,
-2.48447,
0.615417
],
[
-0.... | [
[
-0.1403466366197022,
-0.028263550604919675,
-0.0009620038015723865
],
[
-0.028263550604919675,
-0.16434654992563974,
-0.07171450295075982
],
[
-0.0009620038015723865,
-0.07171450295075982,
-0.21727510904895111
]
] | null | null | null | null | null | null | 3.308133 | 1.497389 | null | CO_9317992235392158245653896 | 9317992235392158245653896200224326645144649762288942419604626356979040422346498608738151393259338838238252768595714335926368018419172941739411695609939329 | 6165075006733237404337846303047661639731347722210661476251891537571081091039367465942394912770262596569889690474453652192605269231863408992428147813274052 | [
[
10.7088,
0,
0
],
[
0,
10.7088,
0
],
[
0,
0,
10.7088
]
] | [
[
1.28854,
4.80154,
1.5175
],
[
9.20161,
1.32709,
0.84401
],
[
3.30829,
4.07726,
3.77772
],
[
6.81953,
2.89382,
3.26864
],
[
8.02274,
1.97408,
4.99272
],
[
10.6338,
0.58956,
6.30904
],
[
1.10336,
9.00751,
1.6... | [
true,
true,
true
] | Hf15Ta9Ti15Zr15 | Hf5Ta3Ti5Zr5 | A5B5C5D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2777777777777778,
0.16666666666666666,
0.2777777777777778,
0.2777777777777778
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2767"
] | 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"} |
PO_1003488559526755057144322 | 10034885595267550571443223798767448412403310286953781207195012855058621230932241716036644578373939032593657453991972967265029440711369281707190411326697998 | 2025-04-16T17:10:46 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -515.283051 | [
[
-0.530382,
0.877813,
-1.125264
],
[
0.928344,
0.997809,
-0.427784
],
[
0.530982,
0.22986,
1.129738
],
[
0.303531,
0.001355,
0.133221
],
[
0.597139,
-0.917287,
-0.568585
],
[
-0.823565,
0.518515,
-0.124799
],
[
-0.4... | [
[
0.06440613266998935,
-0.009759535744687357,
0.0025088370082400344
],
[
-0.009759535744687357,
0.05333581759377524,
0.0008846715035026931
],
[
0.0025088370082400344,
0.0008846715035026931,
0.08333244803767892
]
] | null | null | null | null | null | null | 2.165912 | 1.102807 | null | CO_5499095574058307630772602 | 5499095574058307630772602195097775542115050514119441656595151768885168497217552100884076336331963291375957803448777638037265244273025399012019965679104618 | 9328360883745170682191774634626865977799087747987165916566118939096284536015157777274766732080467405237537783106444385873869170432279290768813368261125848 | [
[
10.2455,
0,
0
],
[
0,
10.2455,
0
],
[
0,
0,
10.2455
]
] | [
[
0.02105,
3.37719,
0.27393
],
[
1.47425,
8.16851,
1.84192
],
[
0.03417,
6.62814,
6.5211
],
[
1.83938,
8.48479,
8.60597
],
[
3.21066,
0.2234,
0.20722
],
[
3.38026,
10.1741,
3.16059
],
[
3.30703,
10.15536,
7.0... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_919"
] | 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"} |
PO_1006102869179562155245102 | 10061028691795621552451024199512820886697686079849878706015268643838205623427150687629150400683486383184459249942847509539102160917856959869153864220859864 | 2025-04-16T16:08:10 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -520.573054 | [
[
0.001306,
0.026711,
0.051256
],
[
-0.048912,
0.062058,
-0.055049
],
[
-0.090142,
-0.009357,
0.02967
],
[
0.176045,
-0.030886,
0.234863
],
[
0.11451,
0.155216,
0.092843
],
[
-0.146999,
-0.035324,
0.00094
],
[
-0.166... | [
[
-0.03409018661920547,
0.007795769728410707,
0.00042311190364362607
],
[
0.007795769728410707,
-0.0487592934423126,
-0.003988137086165626
],
[
0.00042311190364362607,
-0.003988137086165626,
-0.04691099534486479
]
] | null | null | null | null | null | null | 0.295138 | 0.126906 | null | CO_1270356094031255406452273 | 12703560940312554064522730339625409641429626949148783611155820508325956520137956700425272218811376639445993455760639898513213085189259779576357432098280457 | 2605349591947851665046716955494594665523118592725354182013509110608132114778305668335121057980814295977933780843882336977807093875409438111855717545542173 | [
[
10.263,
0,
0
],
[
0,
10.263,
0
],
[
0,
0,
10.263
]
] | [
[
0.08735,
3.477,
0.09785
],
[
1.85671,
8.49826,
1.78781
],
[
0.14321,
6.774,
6.76152
],
[
1.85253,
8.55732,
8.62196
],
[
3.4749,
0.03499,
10.13613
],
[
3.30853,
-0.02292,
3.38487
],
[
3.34315,
10.20518,
7.00... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_216"
] | 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"} |
PO_1006267099680954423867250 | 10062670996809544238672503719665260302913250968435989786119538858619217742741259507675417486383871076133622347708819979874638070447042365750378922748371688 | 2025-04-16T15:23:03 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -490.029805 | [
[
9.231493,
3.92206,
-5.146
],
[
-9.786877,
-4.541366,
3.351102
],
[
0.249659,
-0.059591,
0.465213
],
[
0.589196,
1.08852,
0.326833
],
[
-1.14941,
-0.617138,
-1.535537
],
[
1.124062,
0.316735,
-0.155779
],
[
-1.69225... | [
[
0.10377538770786687,
-0.017240421337697254,
-0.020621758906644506
],
[
-0.017240421337697254,
-0.051671519185358464,
-0.040222906241024585
],
[
-0.020621758906644506,
-0.040222906241024585,
-0.06080297186670819
]
] | null | null | null | null | null | null | 11.297648 | 2.540175 | null | CO_8906562411227073472922245 | 8906562411227073472922245112574849033884455186072773453344848366131628804973457659805821169745819730439414277093368698094320844981868594296827660197516337 | 2361437076084964120879677835096446153186457017205280341836244405956501716030327923458038740278624580680082892735116200135612793337489642374858933620714216 | [
[
10.6058,
0,
0
],
[
0,
10.6058,
0
],
[
0,
0,
10.6058
]
] | [
[
3.64301,
2.18712,
1.61074
],
[
2.1572,
1.4084,
2.10322
],
[
1.70627,
1.04361,
5.56694
],
[
6.97047,
0.48274,
4.40157
],
[
1.52728,
2.92595,
10.3728
],
[
8.69789,
7.32424,
0.63139
],
[
6.37349,
8.74439,
0.71... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_3019"
] | 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"} |
PO_1006476645488258769740450 | 10064766454882587697404505510192903229769789293934655167659819321932082493840346230455563268638642158276239310328598692375951218023067142002872165953343443 | 2025-04-16T17:42:15 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -514.955077 | [
[
0.00636,
-1.211194,
0.800601
],
[
-0.639882,
-0.431313,
-0.708908
],
[
1.168648,
-0.752931,
0.287705
],
[
0.466463,
-0.506146,
0.165762
],
[
0.694627,
0.3146,
0.779328
],
[
2.302236,
0.594068,
0.281454
],
[
-0.7124... | [
[
0.035784569101609,
-0.00030545945662072664,
0.012173876304761518
],
[
-0.00030545945662072664,
-0.00278814454162331,
-0.005167657480775043
],
[
0.012173876304761518,
-0.005167657480775043,
-0.008319057853524759
]
] | null | null | null | null | null | null | 2.394248 | 1.10572 | null | CO_1243816996421379358920631 | 12438169964213793589206315377122960219127630281695134380498879917981814047842417963352081407607742097055011504446622815654991174927624834805239525667115893 | 3616554074669079724077704551731582262900107732238824168116552213947866314234242226467821676219828727977640157972226871894026391795755786062429269779328413 | [
[
10.3022,
0,
0
],
[
0,
10.3022,
0
],
[
0,
0,
10.3022
]
] | [
[
5.10076,
5.32847,
1.57729
],
[
0.0834,
3.62054,
0.10467
],
[
4.61957,
1.90125,
8.45721
],
[
3.21226,
0.00599,
7.02189
],
[
3.3077,
10.28021,
0.0259
],
[
1.29878,
8.38282,
1.66445
],
[
3.58813,
10.2714,
3.21... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_1702"
] | 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"} |
PO_4967827079432067582584342 | 496782707943206758258434287136843346392428791764185004284269855180527970461124605153894361034270722338648113032041886643238162979325577180515872693107824 | 2025-04-16T20:41:25 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.45895 | [
[
0.467093,
0.29758,
-0.820873
],
[
0.125882,
-1.107138,
0.543731
],
[
-0.100364,
0.224013,
-1.487196
],
[
0.9258,
-1.458906,
-0.577404
],
[
0.260363,
0.597154,
-0.644978
],
[
-0.261765,
-0.580787,
0.003572
],
[
-0.1... | [
[
-0.012199216831812605,
0.00939359606463682,
0.021662780213750576
],
[
0.00939359606463682,
-0.015404356598136174,
0.00963695250545501
],
[
0.021662780213750576,
0.00963695250545501,
-0.013820386412169521
]
] | null | null | null | null | null | null | 2.967589 | 1.132783 | null | CO_4444712291789545624056875 | 4444712291789545624056875314480416978897191926608802605282690571805370237916063042492390345125379868897138419547002327322340910472256271562770869226249511 | 9375075260938174544140510509644972935660924261021445855021408980675007842905375194019774522572335021528600921288578613413897831445518699206140153461078 | [
[
10.3349,
0,
0
],
[
0,
10.3349,
0
],
[
0,
0,
10.3349
]
] | [
[
10.18146,
3.31084,
0.14804
],
[
5.16281,
5.44206,
1.66735
],
[
4.8613,
1.63544,
8.36439
],
[
3.31223,
0.30081,
0.1372
],
[
1.60038,
8.35754,
1.9097
],
[
8.56085,
8.70171,
1.75108
],
[
3.18871,
10.1674,
3.37... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_1448"
] | 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"} |
PO_4961975739495651486425015 | 4961975739495651486425015534052530612230091582390727126671088493765419676075617690038782096824613116672782792602657703766072133052872643879651141070984731 | 2025-04-16T16:10:41 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -465.2493 | [
[
-0.091517,
0.123848,
-0.037072
],
[
0.019234,
0.013143,
-0.107022
],
[
-0.012007,
0.020408,
0.17995
],
[
-0.041351,
0.025598,
-0.147779
],
[
-0.026594,
0.071686,
-0.180902
],
[
0.05356,
-0.054905,
0.078526
],
[
-0.... | [
[
-0.26977493891040555,
0.003033061359722969,
-0.004403259858128121
],
[
0.003033061359722969,
-0.2616161005961422,
-0.018254354495196988
],
[
-0.004403259858128121,
-0.018254354495196988,
-0.2528014669180223
]
] | null | null | null | null | null | null | 0.431803 | 0.18074 | null | CO_4955776273126962481932717 | 4955776273126962481932717933861631595661465697326599505342653270512299785264211800901919362787995935713228344163280733867891907363910477670219549392062854 | 9857042961244546483382870698747663588595534256284273481190101946753101661366787479493197099920172491485733114912521651344122205512241243100520189550971535 | [
[
10.64001,
0,
0
],
[
0,
10.64001,
0
],
[
0,
0,
10.64001
]
] | [
[
1.97245,
2.01715,
5.50954
],
[
-0.04561,
0.04177,
7.06773
],
[
0.03011,
3.46279,
0.13524
],
[
1.83638,
5.21942,
8.91139
],
[
1.84669,
8.74751,
1.61757
],
[
-0.04397,
6.93945,
3.526
],
[
1.76158,
8.76478,
5.... | [
true,
true,
true
] | Hf18Ti18Zr18 | HfTiZr | ABC | [
"Hf",
"Ti",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
... | 54 | 3 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2647"
] | 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"} |
PO_4961242530529466833289943 | 4961242530529466833289943808728620962623019525410015739858950886239745787717998681380813180520276569750936724440419075109104554427435277532791068680067371 | 2025-04-16T21:28:46 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.333425 | [
[
-1.210124,
-0.966185,
0.78478
],
[
-0.125132,
0.424102,
0.762587
],
[
-0.416926,
0.520562,
-1.957365
],
[
-0.166049,
-0.349913,
-0.495741
],
[
0.413084,
0.357005,
-0.094892
],
[
0.14767,
-1.567028,
0.03045
],
[
-0.... | [
[
0.07497981086505691,
0.00571422643492864,
-0.007129675874496446
],
[
0.00571422643492864,
0.07631393344071445,
-0.00007545984533192859
],
[
-0.007129675874496446,
-0.00007545984533192859,
0.06447553825146916
]
] | null | null | null | null | null | null | 2.777555 | 1.291585 | null | CO_1054801952829822870475833 | 10548019528298228704758334744395749257334448016619920113263034412276461162613731997157419848821159940451416248085682606403261326658541316749688612146586966 | 3315300882164289448164895677062049660356066262803351628741619651243753104948673190088152744034284289184656930824859830782667916050287237155916967618622510 | [
[
10.2448,
0,
0
],
[
0,
10.2448,
0
],
[
0,
0,
10.2448
]
] | [
[
1.94293,
1.71795,
1.61269
],
[
1.8535,
1.3175,
4.86708
],
[
1.69862,
1.74356,
9.01787
],
[
1.67043,
5.31873,
1.59052
],
[
10.23954,
3.16633,
6.75797
],
[
5.17383,
1.91006,
1.66037
],
[
3.66686,
10.23661,
3.... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_942"
] | 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"} |
PO_4970117023234911533003453 | 4970117023234911533003453353739911259475660027604142903827264102159833700980899447245323434793263208641881827937801364579143449172532578661081839434432577 | 2025-04-16T15:18:29 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -1,075.249313 | [
[
-5.657224,
-7.184886,
2.162591
],
[
-0.217995,
-0.445067,
-0.394601
],
[
-3.036595,
1.010588,
-3.091685
],
[
-25.355188,
5.841633,
-28.289695
],
[
4.871935,
1.161473,
-2.784218
],
[
32.409832,
-3.781684,
30.643487
],
[... | [
[
1.9845745835514317,
-0.041745085486644996,
0.2083734687336164
],
[
-0.041745085486644996,
1.9798867732922545,
-0.042065899055715394
],
[
0.2083734687336164,
-0.042065899055715394,
2.2777269076475593
]
] | null | null | null | null | null | null | 44.762949 | 5.999464 | null | CO_1308445047171633497648064 | 13084450471716334976480648992210355948153209965300904590634458895355549602010582538689956638705108253979373539383567411418649962332934050515493851482687182 | 10212598133794911972359451323931471282925504512797552900231516029710531667576396159155362172581207002263473067877547690787639294841962595661643857899649782 | [
[
13.8473,
0,
0
],
[
-0.000291,
13.8475,
0
],
[
-0.00002,
-0.000079,
13.8477
]
] | [
[
6.02942,
9.61739,
6.03435
],
[
2.6527,
5.46562,
9.43176
],
[
10.4131,
6.48058,
9.54731
],
[
7.18152,
10.2533,
10.8722
],
[
13.6238,
10.7503,
11.3882
],
[
8.17988,
10.1081,
11.9645
],
[
13.64542,
5.08314,
0.... | [
true,
true,
true
] | Hf26Ta50Ti26Zr26 | Hf13Ta25Ti13Zr13 | A25B13C13D13 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.203125,
0.390625,
0.203125,
0.203125
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
... | 128 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_3450"
] | 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"} |
PO_4972701630508918445097511 | 4972701630508918445097511265772945409974296295334282552746623097940247954687404735349774052341938758550627242604554513069445934019713266819643976226588911 | 2025-04-16T18:26:37 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -521.38727 | [
[
0.015753,
-0.019211,
0.013871
],
[
0.034438,
0.026508,
0.004614
],
[
-0.001444,
-0.003038,
0.006051
],
[
-0.019822,
-0.006639,
-0.019527
],
[
-0.002884,
0.015982,
0.046702
],
[
0.059695,
0.035472,
0.001102
],
[
-0.... | [
[
0.09103247301609858,
0.0010989425117942653,
0.016277294064482205
],
[
0.0010989425117942653,
0.048237690524662535,
-0.020903687873860655
],
[
0.016277294064482205,
-0.020903687873860655,
0.06580835011021026
]
] | null | null | null | null | null | null | 0.069448 | 0.029997 | null | CO_7059388721994272648886956 | 7059388721994272648886956962084707754087647211424371214650042607053344013994080626040476061302425230554028002696021972309613258574964640735473115856819370 | 3103995003918036152295627084512442401279103446752948123325259085855650584073684267945661529321134791567249957470775589917073124766208292925591322917449468 | [
[
10.2033,
0,
0
],
[
0,
10.2033,
0
],
[
0,
0,
10.2033
]
] | [
[
0.32577,
3.33712,
0.16501
],
[
1.68174,
8.42897,
1.77242
],
[
-0.02587,
6.72266,
6.72889
],
[
2.1323,
8.79212,
9.03476
],
[
3.82926,
0.4154,
-0.3054
],
[
3.38577,
-0.19291,
3.58886
],
[
3.34855,
-0.0907,
6.... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_1939"
] | 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"} |
PO_4980205985973341518321900 | 4980205985973341518321900831980174373912785991646524037969856836607931546288162118170857103904316223878326617307400280968634520958053879904988528686294014 | 2025-04-16T18:52:09 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.211643 | [
[
0.406458,
-0.286854,
0.026294
],
[
0.606505,
-0.447109,
0.123628
],
[
-0.631731,
-0.05803,
0.064508
],
[
-1.473429,
0.446162,
0.71952
],
[
0.088251,
-1.179675,
-1.406306
],
[
-0.645663,
-0.889954,
0.538637
],
[
0.0... | [
[
-0.08344885218287663,
0.011359234533651235,
0.014875139039352532
],
[
0.011359234533651235,
-0.14183024333892466,
0.00008950324086516592
],
[
0.014875139039352532,
0.00008950324086516592,
-0.0684129942835326
]
] | null | null | null | null | null | null | 2.53159 | 1.215334 | null | CO_7940505451564697454708837 | 7940505451564697454708837308228891928026964613942825889402165091151337281572848185141770691949412715688978142237223523324622586050981361923658909497772222 | 5343315711802441672130395568362568404280586986002675124922839923001344381875359104298917070711096728700948747170773402372655215552055349274416712484146749 | [
[
10.3964,
0,
0
],
[
0,
10.3964,
0
],
[
0,
0,
10.3964
]
] | [
[
10.32948,
3.53992,
0.14679
],
[
1.88744,
8.61574,
1.75454
],
[
0.23704,
7.04368,
6.91105
],
[
2.11712,
8.70101,
8.97705
],
[
3.61427,
0.29573,
0.27502
],
[
3.68565,
0.18182,
3.06783
],
[
3.47934,
0.09,
7.13... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_1164"
] | 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"} |
PO_1009566624873249904830820 | 10095666248732499048308201186293835454301402450905767346201060160983628978536393869501894983995956937316306054859854456458848907018901816855257750394289793 | 2025-04-16T16:47:21 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -469.694508 | [
[
-0.032268,
0.026119,
0.332702
],
[
1.165536,
-1.364936,
0.119105
],
[
-2.08483,
-0.50494,
-0.393784
],
[
0.533904,
0.316905,
0.731975
],
[
-0.327295,
0.67596,
-1.00193
],
[
0.527431,
0.369066,
-0.969458
],
[
-1.136... | [
[
-0.028727669223520356,
-0.02806176261487987,
0.04424755615557663
],
[
-0.02806176261487987,
0.07539193771263898,
0.017639940336845038
],
[
0.04424755615557663,
0.017639940336845038,
0.03060661313077625
]
] | null | null | null | null | null | null | 10.323003 | 1.98364 | null | CO_5531656222619131845347981 | 5531656222619131845347981321189848419414077200520193976687941172752257836307604768209739266408508333614621830801014448095471441288629720339711163929316353 | 11406916364613907564572318729363467648156826690286647471325771577627578006959904730060745707635818108206899379113207544568998875203664959196340047121403473 | [
[
10.5812,
0,
0
],
[
0,
10.5812,
0
],
[
0,
0,
10.5812
]
] | [
[
2.6669,
2.07972,
4.44372
],
[
5.32653,
5.02069,
4.43299
],
[
5.68713,
2.00897,
5.59044
],
[
8.048,
1.04931,
6.34515
],
[
5.83176,
0.41989,
8.33466
],
[
0.6377,
3.72413,
6.20682
],
[
0.48353,
0.83947,
9.6780... | [
true,
true,
true
] | Hf15Ta9Ti15Zr15 | Hf5Ta3Ti5Zr5 | A5B5C5D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2777777777777778,
0.16666666666666666,
0.2777777777777778,
0.2777777777777778
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_3096"
] | 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"} |
PO_1008481575269146599339579 | 10084815752691465993395799784493880374542143219188265843856239791947483211705668490983306371001469744439519209880509089935577467899737118336187458175063503 | 2025-04-16T21:56:50 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -516.728041 | [
[
0.511426,
0.356783,
0.121725
],
[
-0.205769,
-0.504938,
0.103847
],
[
0.219786,
-0.554471,
-0.470991
],
[
-0.570841,
0.499026,
0.643023
],
[
-0.546404,
0.653344,
-0.703857
],
[
-0.003112,
-0.807805,
-1.336754
],
[
... | [
[
0.01236673893675131,
0.01860606353444051,
-0.010043649240097562
],
[
0.01860606353444051,
-0.0023493664500737173,
-0.006253118332857401
],
[
-0.010043649240097562,
-0.006253118332857401,
0.009288176975500653
]
] | null | null | null | null | null | null | 1.883244 | 0.963336 | null | CO_7938570041305614038852085 | 7938570041305614038852085136682388413084979198560268061389416540455703724379015581346174907752713847196292907885028404291109389579834593484218814960350019 | 7940426210216480328609101629417171317895179135558990499199763063398409127268794692857461667311790086439085468813813450691791102600860543010983528949312346 | [
[
10.2488,
0,
0
],
[
0,
10.2488,
0
],
[
0,
0,
10.2488
]
] | [
[
10.15269,
3.3722,
0.06914
],
[
2.00641,
8.66636,
1.69894
],
[
0.08563,
6.99442,
6.95914
],
[
1.89182,
8.43876,
8.72101
],
[
3.63636,
10.18973,
10.12948
],
[
3.4183,
10.15066,
3.65092
],
[
3.37736,
10.06047,
... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"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 in Data Studio
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:
- Downloads last month
- 5