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"} |
PO_4999629688598750754027540 | 4999629688598750754027540906699882064374027307792253692973686328712308069483898275574530378940070424724483837362431731662070907448056807830745118240315229 | 2025-04-16T17:14:08 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -497.595834 | [
[
0.104046,
0.048877,
-0.131089
],
[
-0.105092,
-0.013493,
0.109928
],
[
-0.118541,
-0.091013,
-0.003559
],
[
0.061684,
-0.158824,
0.055547
],
[
0.161606,
0.023066,
0.035182
],
[
-0.166178,
-0.118386,
-0.034168
],
[
... | [
[
0.47068549759729467,
0.0033091233083607854,
-0.004442269290164891
],
[
0.0033091233083607854,
0.45799850682729426,
-0.023697699434062296
],
[
-0.004442269290164891,
-0.023697699434062296,
0.48805493092862384
]
] | null | null | null | null | null | null | 0.461397 | 0.169936 | null | CO_9631025720811302148455497 | 9631025720811302148455497274221499088918782463921598223408901414336632619816684225907493239823588659255476311413322090113096487095170182845362697603353005 | 2052114624876795054996271413016287854705454083166509142869645194873318725471461592105291937363564375328027940655862497582282323791090865008691391823967905 | [
[
10.0233,
0,
0
],
[
0,
10.0233,
0
],
[
0,
0,
10.0233
]
] | [
[
1.788,
1.67822,
1.51121
],
[
0.20752,
0.23753,
3.17609
],
[
0.13777,
3.16513,
3.18297
],
[
9.92666,
3.1223,
6.93457
],
[
5.26569,
8.09136,
1.82761
],
[
6.48093,
9.87162,
0.19979
],
[
8.19738,
1.53569,
8.467... | [
true,
true,
true
] | Hf12Ta12Ti12Zr18 | Hf2Ta2Ti2Zr3 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.2222222222222222,
0.2222222222222222,
0.3333333333333333
] | [
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,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_3380"
] | 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_4438070231186050422676809 | 4438070231186050422676809623695421515431720081205230591886753425808402900123996197562758194585994925004162142004764735245280204646497621351766319171543240 | 2025-04-16T21:43:16 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -514.259968 | [
[
0.464234,
0.529993,
-0.042101
],
[
-0.167614,
0.02844,
-0.936172
],
[
-0.694166,
0.263738,
0.945181
],
[
-0.288678,
-0.21024,
0.274973
],
[
0.470263,
1.255759,
0.499925
],
[
-0.756258,
0.162584,
-0.659892
],
[
-0.4... | [
[
-0.00772024746798752,
-0.0162585071220133,
-0.010597395929745923
],
[
-0.0162585071220133,
-0.019439679493293477,
-0.011910859110196799
],
[
-0.010597395929745923,
-0.011910859110196799,
-0.02539127052027946
]
] | null | null | null | null | null | null | 2.768937 | 1.118177 | null | CO_1335922630129287585085834 | 1335922630129287585085834734208773362311897454193431811511225950613187010309964104362322030744628368036777110426281304756251556392555078448837160266068310 | 566110866544274266988076659906030619063370646035599673189110128195129699970971261827583085370857574239310263153599877053057040252691485872963047918494563 | [
[
10.313,
0,
0
],
[
0,
10.313,
0
],
[
0,
0,
10.313
]
] | [
[
0.09222,
3.14432,
10.26821
],
[
3.53518,
10.11021,
0.18392
],
[
3.14885,
0.1374,
3.23629
],
[
3.53096,
0.00274,
6.60659
],
[
4.92426,
1.29818,
8.45856
],
[
2.01743,
8.24721,
1.90644
],
[
5.0403,
5.13052,
1.... | [
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_1685"
] | 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_4436345374202834381037593 | 4436345374202834381037593323286557105678684925263441890779339608620817517910386743085348906800670357026095090086223600051090166346982767656597340454784279 | 2025-04-17T17:45:49 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.996396 | [
[
0.402626,
0.530725,
1.13649
],
[
0.583897,
-0.452904,
-0.425002
],
[
-0.463274,
-1.330022,
-0.306373
],
[
-0.341151,
1.14945,
1.002584
],
[
-0.550625,
-0.190373,
0.959443
],
[
-2.993498,
-1.703597,
0.722472
],
[
-0... | [
[
-0.0197677332129499,
0.019164865846480836,
0.0006473069114453526
],
[
0.019164865846480836,
-0.013470175335116212,
0.001340988235696018
],
[
0.0006473069114453526,
0.001340988235696018,
-0.019237579427797375
]
] | null | null | null | null | null | null | 3.519267 | 1.308853 | null | CO_4469099265942243389507599 | 4469099265942243389507599912597940304063611068821228504711449070718795310839261208777284825403491965707296921651083415173707838586047694909511090862115010 | 2186894074196115227006517753071971785416063001323652386128609783966909331345177961734723573977163111487362114591121732762698402777397054870140184284989002 | [
[
10.323,
0,
0
],
[
-0.103227,
10.3224,
0
],
[
0,
0,
10.3228
]
] | [
[
10.01497,
10.29946,
10.30508
],
[
6.71834,
0.27134,
3.34098
],
[
2.01811,
2.03391,
5.35081
],
[
5.3334,
1.57124,
5.09561
],
[
5.21371,
4.96758,
4.9755
],
[
7.4206,
3.52343,
6.78847
],
[
5.17612,
8.5856,
5.1... | [
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_2220"
] | 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_4988250744662058847264924 | 4988250744662058847264924367739125967206659135588477578217871951465719504704456283909687342378627919561144308803973454523658204190114000237747219950439446 | 2025-04-16T17:10:51 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -465.848566 | [
[
-0.108147,
0.093299,
-0.030656
],
[
-0.043105,
0.228876,
-0.121073
],
[
-0.144412,
0.091658,
-0.055135
],
[
0.002785,
0.169144,
0.136339
],
[
-0.337834,
0.144137,
0.054205
],
[
-0.036705,
-0.277832,
-0.412181
],
[
... | [
[
-0.182325341792929,
-0.0019454159794465528,
-0.007097157611950593
],
[
-0.0019454159794465528,
-0.20773234091620568,
0.007193526512854232
],
[
-0.007097157611950593,
0.007193526512854232,
-0.19623323416304342
]
] | null | null | null | null | null | null | 0.570329 | 0.230794 | null | CO_2618866665527569106387929 | 2618866665527569106387929637712619071691627448588705764718153150283693975544529858941665875410496268974836208009281453652297481881808979896151662098016060 | 2685139090483344538284454742057188339215426190285278283731694928413483537711610360393815151931823501451027794289540919908840641377213772948243515445146473 | [
[
10.58001,
0,
0
],
[
0,
10.58001,
0
],
[
0,
0,
10.58001
]
] | [
[
1.90514,
1.65463,
1.71046
],
[
1.72137,
1.69804,
5.30512
],
[
-0.19534,
0.00231,
7.198
],
[
-0.09473,
3.58449,
-0.08593
],
[
-0.03515,
3.42046,
7.29798
],
[
0.12646,
7.17023,
7.13451
],
[
5.26867,
1.63473,
... | [
true,
true,
true
] | Hf18Ti18Zr18 | HfTiZr | ABC | [
"Hf",
"Ti",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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_2503"
] | 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_4995035511332447593135871 | 4995035511332447593135871995540446454257690246783724070587406849744559839771317763503178611608479861525862983484437718501242454157793166597120016887020940 | 2025-04-16T18:27:25 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -521.506473 | [
[
0.037208,
-0.011165,
0.02127
],
[
0.020406,
-0.00358,
0.012067
],
[
0.033506,
-0.009907,
-0.010351
],
[
0.021155,
0.014729,
-0.006589
],
[
0.014664,
-0.013017,
0.028674
],
[
0.045769,
0.026282,
-0.008723
],
[
-0.03... | [
[
0.001763663233700832,
0.002260300114847363,
0.012578326096118754
],
[
0.002260300114847363,
-0.03911297867316876,
-0.019781027627388034
],
[
0.012578326096118754,
-0.019781027627388034,
-0.02060022570016021
]
] | null | null | null | null | null | null | 0.060261 | 0.02705 | null | CO_6757274749608257090465694 | 6757274749608257090465694655310819396957452205882062894384725609741336764691804699577604512280743225035995129709118023425749887193172924418439742866257552 | 9312783174835879266697392762685161946837890862706665458331278650839491878005333936935114182845021007640725589352706303968317139929439101403635858729814875 | [
[
10.263,
0,
0
],
[
0,
10.263,
0
],
[
0,
0,
10.263
]
] | [
[
0.29353,
3.36382,
0.11501
],
[
1.65939,
8.47181,
1.78716
],
[
-0.02319,
6.76514,
6.76124
],
[
2.1529,
8.85825,
9.11974
],
[
3.8677,
0.46549,
9.95679
],
[
3.35023,
-0.16658,
3.61155
],
[
3.37722,
10.17103,
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_262"
] | 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_4994557290300110403389583 | 499455729030011040338958385516208648050755117162700994861069864650745406345042734441662384145073207108664536451529462891127442352547300313501404255928695 | 2025-04-16T21:14:40 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.751844 | [
[
0.252748,
-0.748048,
0.174707
],
[
0.051902,
-0.032938,
0.823705
],
[
0.118522,
-0.687304,
0.127718
],
[
-0.842551,
0.059162,
-0.367532
],
[
0.713382,
-0.428664,
0.421215
],
[
0.084851,
0.273766,
-0.900364
],
[
0.5... | [
[
0.09402259279303547,
-0.007493805516900475,
-0.027875016661833445
],
[
-0.007493805516900475,
0.05466288726412054,
0.007037925690345961
],
[
-0.027875016661833445,
0.007037925690345961,
0.061391483762187726
]
] | null | null | null | null | null | null | 2.730518 | 1.177575 | null | CO_4281629900583444569764088 | 4281629900583444569764088130218359434801659557198815577523241881704010389909474202144655684226563687988295054753672067650490800405520320465875823844282933 | 7216138783993880740323549453769190084127394784543913254967917718628417775114601995168897255856305827659035730729920392471030983963567458555767176601537270 | [
[
10.2625,
0,
0
],
[
0,
10.2625,
0
],
[
0,
0,
10.2625
]
] | [
[
1.60743,
1.52874,
1.31176
],
[
5.30896,
1.60652,
1.39531
],
[
3.42877,
0.20294,
3.28054
],
[
7.01321,
10.12837,
10.20127
],
[
1.52129,
1.76208,
5.24996
],
[
1.52123,
1.64745,
8.82866
],
[
10.17162,
3.38361,
... | [
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_1628"
] | 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_1007781608171573486471530 | 10077816081715734864715304000767197574394576137436512349614716511446528547769048745849139114497040574537927988298631182660035583435551714923352599097201948 | 2025-04-16T20:53:47 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.387169 | [
[
0.110843,
-0.085876,
-0.938311
],
[
-0.801843,
1.092407,
-0.548291
],
[
0.954364,
0.639189,
-0.799768
],
[
-0.050969,
-0.317722,
1.211462
],
[
0.822209,
0.174252,
0.520808
],
[
0.555549,
0.004322,
-1.159814
],
[
0.... | [
[
0.02505067136728001,
0.014094887983525867,
-0.007861992140236328
],
[
0.014094887983525867,
-0.00512290586034246,
-0.00430008771227727
],
[
-0.007861992140236328,
-0.00430008771227727,
-0.02416637435432487
]
] | null | null | null | null | null | null | 4.722825 | 1.266632 | null | CO_1030940531454733984755219 | 10309405314547339847552191727495583509141429393444194373394447055782159641061025045442503822414305642238937890041331331610383706194626051721123388648478040 | 8960061272728241643761297472894338529255433229888920417485167883822232360651737266240839222636887663933656835743712547269334725332233159024460106822909557 | [
[
10.3291,
0,
0
],
[
0,
10.3291,
0
],
[
0,
0,
10.3291
]
] | [
[
3.02055,
0.1777,
3.8464
],
[
0.0677,
3.10477,
0.20399
],
[
4.95201,
1.37561,
8.68905
],
[
3.03196,
0.16968,
6.61941
],
[
1.42925,
8.53235,
1.75368
],
[
8.61567,
8.3806,
2.21635
],
[
4.95418,
5.3104,
1.5452
... | [
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_1354"
] | 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_1006980673449649339719156 | 10069806734496493397191567766415354268681187781393628311273069390208770111067388917832387628106731439392472483780608269261826245680984802160714642403055984 | 2025-04-16T18:59:47 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.39185 | [
[
-0.107467,
1.038125,
-0.850454
],
[
0.443776,
-0.626278,
-0.017313
],
[
0.034073,
0.591703,
0.10914
],
[
0.5074,
-0.493921,
-0.414596
],
[
0.761811,
-0.168495,
-0.177128
],
[
-0.611928,
0.066976,
0.147922
],
[
-0.3... | [
[
-0.03514918347259408,
-0.004647864600771486,
-0.006488235981629424
],
[
-0.004647864600771486,
-0.03904001543148719,
0.001015930440420018
],
[
-0.006488235981629424,
0.001015930440420018,
-0.029087929130266334
]
] | null | null | null | null | null | null | 1.3463 | 0.754742 | null | CO_4633095517020282197391734 | 4633095517020282197391734014562865530374020520799804959351899687167782659605328125728720787346490446153896816247365747846923058647259047815654071114233798 | 1045905991657436491177350990033740560676857693345476260507896919021866445375944410478364432748985569837582364276954718615605943515544031699978552528237954 | [
[
10.2559,
0,
0
],
[
0,
10.2559,
0
],
[
0,
0,
10.2559
]
] | [
[
0.07655,
3.35039,
0.23606
],
[
1.71721,
8.58271,
1.79428
],
[
0.11567,
6.65168,
6.73318
],
[
1.74223,
8.55934,
8.57743
],
[
3.25178,
0.02299,
10.1596
],
[
3.36328,
0.0369,
3.41739
],
[
3.47545,
0.06012,
6.7... | [
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_805"
] | 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_1007121460132134594335406 | 10071214601321345943354067087162399042516747434616025762096005060303035000866216374038204545012818261050980814159981378904549310052888513448707837552891021 | 2025-04-16T21:37:22 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -467.543221 | [
[
0.02107,
-0.022948,
0.029972
],
[
-0.006848,
0.00141,
0.003297
],
[
-0.008045,
-0.014325,
0.001903
],
[
0.004519,
-0.006508,
-0.036836
],
[
-0.001022,
-0.005525,
-0.002895
],
[
0.001729,
0.005797,
-0.016192
],
[
-0... | [
[
-0.1607018830866715,
0.0022298415503130527,
0.0017264014242193092
],
[
0.0022298415503130527,
-0.18534822949277677,
0.013485404617383368
],
[
0.0017264014242193092,
0.013485404617383368,
-0.19040784645058279
]
] | null | null | null | null | null | null | 0.04649 | 0.021338 | null | CO_3107892922995726160743396 | 3107892922995726160743396288938215610220449359369542214279254281551538536488720261618685928401308088647475280400603286986630155360652853707015698980570676 | 1538168176557689575143216548655788212821832840459265640724749910028546210186609027478267184743976972459983314173216584019350771849149816682962655050296467 | [
[
10.58001,
0,
0
],
[
0,
10.58001,
0
],
[
0,
0,
10.58001
]
] | [
[
2.03533,
2.04851,
1.86814
],
[
1.98373,
2.16143,
5.57384
],
[
0.21992,
0.34042,
6.71799
],
[
0.20289,
3.15011,
0.18295
],
[
-0.32319,
3.38002,
6.76023
],
[
-0.50701,
6.77508,
7.17696
],
[
5.22049,
1.89355,
... | [
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_2614"
] | 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_4987045699408546320741305 | 4987045699408546320741305272910403345994622019939947932152523413985975837432832524911657789380614568145535537040710973302349754004831334864570698424781100 | 2025-04-16T16:04:40 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.336474 | [
[
-0.136518,
-0.364323,
-0.385078
],
[
0.181639,
-0.041277,
0.219804
],
[
0.049763,
0.252163,
-0.006648
],
[
-0.584683,
-0.010343,
-0.482157
],
[
-0.047008,
-0.299243,
-0.030342
],
[
0.209617,
-1.038033,
-0.246683
],
[
... | [
[
-0.0704275037690027,
-0.004695924221040787,
-0.002045904276373273
],
[
-0.004695924221040787,
-0.07220321311531648,
0.0029636557782431474
],
[
-0.002045904276373273,
0.0029636557782431474,
-0.07428082425804924
]
] | null | null | null | null | null | null | 1.327856 | 0.706666 | null | CO_1153491355106255751954559 | 1153491355106255751954559391761530881667971085846278616699287532693322219110322677834964999547480515847016787624556930622458379746388157232502413018496469 | 5763379338627372678611167961189381238579736411497634637229302379709339312706103592453315958685687047835945704045246326158768064023792985914265944439806688 | [
[
10.2613,
0,
0
],
[
0,
10.2613,
0
],
[
0,
0,
10.2613
]
] | [
[
1.77572,
1.74429,
1.6917
],
[
1.73727,
1.61291,
5.05862
],
[
1.70312,
1.68981,
8.67623
],
[
1.70955,
5.17226,
1.70847
],
[
10.24587,
3.37743,
6.82167
],
[
5.14197,
1.83324,
1.71874
],
[
3.46894,
0.00985,
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_551"
] | 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_4974574916497425027027408 | 4974574916497425027027408917745491322794494289618995455177081450160867764568310724800550019780372449061696731022980563684673452409076715479247162837832510 | 2025-04-16T16:28:49 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -518.972476 | [
[
-0.03858,
-0.16647,
-0.019496
],
[
0.130851,
0.147662,
-0.022063
],
[
-0.056028,
0.079102,
0.059314
],
[
-0.199285,
0.11932,
0.198948
],
[
-0.035029,
-0.188958,
0.012978
],
[
-0.059979,
-0.104394,
-0.099946
],
[
-0... | [
[
-0.36180486749991153,
0.004210085150682033,
-0.0071210625919027265
],
[
0.004210085150682033,
-0.3418334114290928,
-0.0008232550537040017
],
[
-0.0071210625919027265,
-0.0008232550537040017,
-0.3631229493971156
]
] | null | null | null | null | null | null | 0.30583 | 0.130715 | null | CO_1310499753278143433725218 | 13104997532781434337252186571865516703721434451388408023401708545853647753712860905308959653562746042577187735740288433359856339888533557395743082370981884 | 913590987749769389512472294606819304986514436616106034088620380073562994509603825198951416306451710719051253194148369418282420737587872242453683359357191 | [
[
10.5033,
0,
0
],
[
0,
10.5033,
0
],
[
0,
0,
10.5033
]
] | [
[
-0.01847,
3.595,
0.00128
],
[
1.70019,
8.61532,
1.8416
],
[
0.08704,
6.78063,
6.92609
],
[
1.58332,
8.7805,
8.73645
],
[
3.63214,
0.07001,
-0.06957
],
[
3.52128,
0.05202,
3.67453
],
[
3.47315,
-0.04988,
6.8... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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_2000"
] | 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_4984386170652810683619703 | 4984386170652810683619703050307928623480477898815030651308858697954441680811629684672308421618873901980350366795906469118395661347782325971740104758146357 | 2025-04-16T17:41:29 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.960583 | [
[
0.742351,
-0.167151,
0.930565
],
[
-0.392902,
-0.25586,
-0.067121
],
[
0.419684,
-0.019549,
0.421441
],
[
0.30993,
-0.045015,
-0.437679
],
[
0.523564,
0.276658,
0.523545
],
[
-0.358394,
-0.238935,
-0.37139
],
[
-0.... | [
[
0.006116678943365593,
0.006310852292271821,
0.003937331201880935
],
[
0.006310852292271821,
-0.000052678337022454696,
0.005693567039721966
],
[
0.003937331201880935,
0.005693567039721966,
-0.0031701249001273653
]
] | null | null | null | null | null | null | 1.625203 | 0.663058 | null | CO_9056053650297364986674076 | 9056053650297364986674076930655385122424380497593909210691833163267532484776206309725676201763581690159528701728794128490816689706284767631595760296010853 | 2716039608149566253697831485757871150826776899471175385558151536560761986730059739499832661128385845679855541115095723324444621504091706266757482193310168 | [
[
10.2428,
0,
0
],
[
0,
10.2428,
0
],
[
0,
0,
10.2428
]
] | [
[
10.16287,
3.45479,
10.10756
],
[
1.97496,
8.61728,
1.79818
],
[
0.06048,
6.77703,
6.65649
],
[
1.78938,
8.4902,
8.78629
],
[
3.43623,
10.21946,
9.95244
],
[
3.43986,
0.09885,
3.58297
],
[
3.5976,
10.10842,
... | [
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_1015"
] | 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_1009900876531816156604386 | 10099008765318161566043860067123300711722687004439891571769030230475929405559653754072824244621788913698731184850335960624085564892832765087569547010954405 | 2025-04-16T15:23:14 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -1,025.052234 | [
[
4.100672,
2.515469,
-6.472378
],
[
-1.946159,
1.280791,
-3.387017
],
[
-0.227712,
2.129939,
0.093225
],
[
-5.622465,
-1.626955,
-2.055433
],
[
0.059,
-2.634558,
0.049359
],
[
11.062801,
-0.32449,
2.798792
],
[
-4.2... | [
[
2.7952574902533494,
0.23555517856174674,
0.14050735547969367
],
[
0.23555517856174674,
2.887233429788916,
0.27145484109163703
],
[
0.14050735547969367,
0.27145484109163703,
2.962192456428584
]
] | null | null | null | null | null | null | 15.311635 | 6.161026 | null | CO_1340303864321142872338218 | 13403038643211428723382188445609992693483627782688807819038553255365331044268405737475943211685904915145389934390333839670022093732879457963511488911090384 | 8566112352709204740452380391017851513769504699474991846500347733313611259363312003942582533986151932878317342642037330969988485578974303465711944451707066 | [
[
13.8522,
0,
0
],
[
0.000005,
13.8525,
0
],
[
0.000107,
-0.00003,
13.8528
]
] | [
[
6.90204,
10.7034,
4.8846
],
[
2.7869,
5.4339,
9.20865
],
[
12.0868,
5.86064,
8.33858
],
[
6.0794,
8.95035,
9.20512
],
[
6.88592,
9.78827,
10.7562
],
[
8.14526,
10.47,
11.8886
],
[
12.6485,
10.7828,
13.169
... | [
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_3731"
] | 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_1010244248528547163870871 | 10102442485285471638708715689868294547445701779798623647856822923707556706624254066493207607508453165831664497029429016337740296078608629240767048798376157 | 2025-04-16T18:57:59 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.279271 | [
[
-0.2742,
-0.290209,
0.274204
],
[
-0.136389,
0.084922,
-1.642238
],
[
0.578832,
-0.724452,
-0.230058
],
[
-0.40349,
0.472834,
-0.984669
],
[
0.483362,
-0.298701,
0.982707
],
[
-0.91935,
0.334249,
-0.743781
],
[
-0.... | [
[
-0.11341608511879742,
0.020030001426419516,
0.0028044972955331244
],
[
0.020030001426419516,
-0.1169980872061418,
0.004969302320754473
],
[
0.0028044972955331244,
0.004969302320754473,
-0.10775946781310068
]
] | null | null | null | null | null | null | 2.635926 | 1.197007 | null | CO_3584934066191915975627343 | 3584934066191915975627343576187010901082183108891855228906202930213200978367355487607223046363040680417074995065040436489643519775535751513595495197658126 | 2397891857377954829372751943327387131397523935789950184546304755165573199711427995326869509194269468800320435067881182169762826402349238844803331909995928 | [
[
10.4078,
0,
0
],
[
0,
10.4078,
0
],
[
0,
0,
10.4078
]
] | [
[
0.13985,
3.21289,
0.02851
],
[
1.57535,
8.50137,
1.96631
],
[
10.2843,
7.10417,
6.98093
],
[
1.93045,
8.30426,
9.48972
],
[
3.60535,
0.11236,
9.97296
],
[
3.80961,
10.2797,
3.70578
],
[
3.42067,
10.0934,
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_1081"
] | 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_1010320987868642221617500 | 10103209878686422216175006810890295044890027066434269133640185975206859389871615915017216552084282145093159430579199123624087437236070670605788301449246185 | 2025-04-16T16:28:27 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.837015 | [
[
0.356618,
0.231573,
-0.520259
],
[
-0.28891,
-0.548066,
-0.689782
],
[
-0.202752,
-0.332166,
0.497474
],
[
0.464329,
0.097787,
-0.64804
],
[
0.807396,
0.1087,
0.262455
],
[
-0.028097,
0.334201,
0.223057
],
[
-0.232... | [
[
-0.013892413427482216,
-0.0006939933997069594,
0.0015430883011921179
],
[
-0.0006939933997069594,
-0.015198511627164546,
0.005676902210355859
],
[
0.0015430883011921179,
0.005676902210355859,
0.011376523513929931
]
] | null | null | null | null | null | null | 1.329491 | 0.652446 | null | CO_9269802823182331492676127 | 9269802823182331492676127571884777087070177028899657666318055166201001175187174503554207433442758777482115666654109298002240764205214947326803204961420350 | 5416456057820638853928673642533721904964316833413679877059030738772676499822083454951272942850996058052956093368028554357225750017341140596967269350206520 | [
[
10.247,
0,
0
],
[
0,
10.247,
0
],
[
0,
0,
10.247
]
] | [
[
10.18436,
3.43666,
0.26999
],
[
1.8924,
8.57033,
1.86596
],
[
0.13502,
6.88519,
6.69941
],
[
1.73002,
8.53816,
8.66843
],
[
3.26766,
10.23196,
9.99651
],
[
3.2527,
10.2114,
3.53873
],
[
3.60967,
0.19936,
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_896"
] | 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_1010476052856021660559573 | 10104760528560216605595732053249529388535665034996854005883494903148522498640887484135349483849209032368707722961878792046797344277896174555979515832256572 | 2025-04-16T17:10:24 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -512.201522 | [
[
-0.503634,
-0.479093,
0.790798
],
[
0.783504,
0.847928,
-0.891359
],
[
-0.604565,
0.870446,
-0.480026
],
[
-1.650894,
-1.277973,
-0.149638
],
[
-0.042456,
0.211165,
0.139907
],
[
-0.472623,
-0.491366,
-0.142148
],
[
... | [
[
-0.10363457926198694,
-0.017972300697798323,
0.024510468752434813
],
[
-0.017972300697798323,
-0.1328105760860195,
-0.010807485126923155
],
[
0.024510468752434813,
-0.010807485126923155,
-0.09351884059148544
]
] | null | null | null | null | null | null | 5.189565 | 1.378026 | null | CO_9809469926309365921350353 | 9809469926309365921350353798919211847596488170754722658787423877210871914573717566686264582085267424031794299295101392666626829443973290716507757753137868 | 7417721810049052987151336279971798395172738394425406435785302230365991691769883319482569254930168345634664303724267644049250775650957680988603935140864011 | [
[
10.3993,
0,
0
],
[
0,
10.3993,
0
],
[
0,
0,
10.3993
]
] | [
[
5.07242,
5.00307,
1.52127
],
[
4.70167,
1.60055,
8.28854
],
[
0.1126,
3.22887,
0.1883
],
[
3.90292,
0.24136,
10.2377
],
[
2.15872,
8.34807,
1.87207
],
[
8.36021,
9.01526,
1.65733
],
[
3.42692,
10.3351,
3.46... | [
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_1242"
] | 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_1010979148573987021159525 | 10109791485739870211595257538700626976036981495710089902742220681711687496600190965689880658789294366618201577797981251844521095942739469427163070882413075 | 2025-04-16T20:58:52 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.785083 | [
[
0.302248,
0.130218,
-0.338039
],
[
0.425824,
-0.211129,
-0.05243
],
[
0.325353,
0.34234,
0.161104
],
[
-0.465503,
0.250163,
-0.573451
],
[
-0.488707,
-0.806127,
-0.456675
],
[
0.414138,
-0.236466,
0.01679
],
[
0.00... | [
[
-0.07041963946750408,
-0.0013335608398362168,
-0.005875132540193911
],
[
-0.0013335608398362168,
-0.07368220111778577,
0.0031396039205017967
],
[
-0.005875132540193911,
0.0031396039205017967,
-0.06874317011629184
]
] | null | null | null | null | null | null | 1.201422 | 0.633567 | null | CO_6853523337634266397430350 | 6853523337634266397430350820291886042158301248872826412154168695180796894860793675380088652078268805518080911497356612719541383212823224144158959898713161 | 7683767127748789615120471925057441068858523051222383542215577560144131409950823536459804185142940879936222847541540758222591293367789992336890735787226715 | [
[
10.26,
0,
0
],
[
0,
10.26,
0
],
[
0,
0,
10.26
]
] | [
[
1.73671,
1.65363,
1.7695
],
[
1.76666,
1.65832,
5.14126
],
[
1.66034,
1.68673,
8.54253
],
[
1.66599,
5.0193,
1.72271
],
[
0.06843,
3.47217,
6.93971
],
[
5.06594,
1.65096,
1.6859
],
[
3.50774,
10.15863,
3.50... | [
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_604"
] | 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_4442002887904460745731487 | 444200288790446074573148734120567654909390482325771446639372565906896788705938300345196733481848578781321852357172664533804629298015740237472699406572958 | 2025-04-16T21:28:46 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -520.586215 | [
[
-0.013585,
-0.038103,
0.034142
],
[
-0.06025,
-0.091847,
-0.137451
],
[
-0.101446,
0.095731,
0.029138
],
[
-0.150116,
0.095129,
0.271805
],
[
0.054164,
0.160028,
0.017893
],
[
-0.013495,
-0.022561,
-0.034351
],
[
0... | [
[
-0.17287582180652425,
0.008919303786160952,
-0.0055181182181933885
],
[
0.008919303786160952,
-0.18949334053345837,
-0.006111311245517333
],
[
-0.0055181182181933885,
-0.006111311245517333,
-0.18717848962885078
]
] | null | null | null | null | null | null | 0.32475 | 0.113446 | null | CO_1060760952585666285825325 | 10607609525856662858253258926995848275159262001556075510014813171396314902109654799241208132497023085812684017308735606489346086375047398872336542474082167 | 7999296336718719208495921223357996792619680599630752397375229808041237194267123745067619507077502763365335110400553726868388454789157676753047828321998667 | [
[
10.3833,
0,
0
],
[
0,
10.3833,
0
],
[
0,
0,
10.3833
]
] | [
[
0.13728,
3.6084,
0.16182
],
[
1.84466,
8.59836,
1.79565
],
[
0.12582,
6.83377,
6.84307
],
[
2.07176,
8.67534,
8.89937
],
[
3.63478,
0.19002,
-0.05156
],
[
3.20722,
-0.0945,
3.35625
],
[
3.27173,
-0.11009,
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_2075"
] | 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_4445133852903253220589233 | 4445133852903253220589233590843067705298268595984018798918051344984378652265238785991229857706617866213288569981784829559953917672248485583953770689217762 | 2025-04-16T15:44:05 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -497.341645 | [
[
-0.052631,
-1.283953,
-0.271405
],
[
1.209155,
-2.465221,
0.380504
],
[
-0.985457,
-0.409008,
-0.818271
],
[
-0.095603,
0.556023,
-0.343841
],
[
0.894537,
0.346885,
2.001177
],
[
-0.736899,
1.987823,
0.562498
],
[
... | [
[
-0.0024666444065490636,
0.044952534611345144,
-0.038724881635721346
],
[
0.044952534611345144,
-0.08988709367640774,
0.029555730239251288
],
[
-0.038724881635721346,
0.029555730239251288,
-0.08368490605801754
]
] | null | null | null | null | null | null | 3.959208 | 2.005382 | null | CO_1317029558901329741603544 | 13170295589013297416035448640570013199236140245431001764480606935007434556100320441042228557270042809219945527080703127687330311826130103858403925898336885 | 1078077469071664234835459427672440304572811808532379066823994353535642311166157931771583583421958746265814172897472146511727719041128960498224634852419081 | [
[
10.508,
0,
0
],
[
0,
10.508,
0
],
[
0,
0,
10.508
]
] | [
[
1.38648,
0.92224,
1.63463
],
[
7.72447,
2.66473,
1.83168
],
[
7.17878,
4.09978,
5.0552
],
[
6.52095,
1.11732,
5.42303
],
[
3.43113,
0.67231,
5.34817
],
[
8.57438,
3.85893,
9.75894
],
[
2.09311,
8.24687,
1.3... | [
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_3085"
] | 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_4445861366860282791435231 | 4445861366860282791435231625752875928496581267429155532198368045363809882176170806751376659336391376970429601683990009678395627018950784979319223438206161 | 2025-04-16T17:29:10 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -521.488528 | [
[
0.019605,
-0.022112,
0.011284
],
[
-0.008801,
0.003596,
-0.012504
],
[
0.006203,
-0.007005,
0.02816
],
[
0.016034,
-0.017412,
0.025312
],
[
-0.000835,
-0.018305,
-0.001133
],
[
0.022398,
0.023749,
-0.011438
],
[
0.... | [
[
0.0038893339967028934,
0.005229760496577582,
0.010224216099109364
],
[
0.005229760496577582,
-0.04084012907848318,
-0.021753781416805954
],
[
0.010224216099109364,
-0.021753781416805954,
-0.021521846937688133
]
] | null | null | null | null | null | null | 0.103107 | 0.042544 | null | CO_6771827350166721549526954 | 6771827350166721549526954369422779624079792187327756138470148905493993719723251622079571783614705694657594308948638722136662345243889179755779206858546868 | 4018989202296455678741172561544060903129521315999176342041945031633822325702824241973597380508603246218220423988339699181685609424771050335429907746769150 | [
[
10.2633,
0,
0
],
[
0,
10.2633,
0
],
[
0,
0,
10.2633
]
] | [
[
0.29279,
3.3779,
0.13747
],
[
1.66517,
8.4669,
1.78915
],
[
-0.03132,
6.76044,
6.75566
],
[
2.1445,
8.86534,
9.09824
],
[
3.87943,
0.45748,
9.94013
],
[
3.31292,
10.08038,
3.60642
],
[
3.37433,
10.17093,
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_430"
] | 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_4450828122579895075878426 | 4450828122579895075878426237595492120180191527670593642789819769378307485140008858918253752193231059911053855065305960280966004742500839682282108242803677 | 2025-04-16T20:33:21 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -469.833488 | [
[
-0.886479,
2.647852,
-1.428854
],
[
-0.033087,
1.106574,
1.458866
],
[
0.063619,
-0.290005,
-0.587102
],
[
-0.695646,
-0.097367,
-0.596777
],
[
0.177479,
-0.041257,
-0.432007
],
[
1.056252,
-0.498022,
2.171935
],
[
... | [
[
0.036361034884475577,
0.023187206402656303,
0.005513312256166458
],
[
0.023187206402656303,
0.14440305581570498,
-0.021286042722912263
],
[
0.005513312256166458,
-0.021286042722912263,
0.19046327105162061
]
] | null | null | null | null | null | null | 5.028614 | 2.117145 | null | CO_1024555548468221023263215 | 10245555484682210232632159732695555473316071142841162585132337765732722341883196450427532913686159941298590069654802034686989371233914720774140379377531198 | 65268641153189665484095755099332505338160857618574355528748747224860377152957924919764970411441888978763907570472169336767779286430220671689463359226845 | [
[
10.5127,
0,
0
],
[
0,
10.5127,
0
],
[
0,
0,
10.5127
]
] | [
[
1.87713,
3.86462,
1.08137
],
[
10.0147,
1.99935,
2.847
],
[
7.11981,
2.54834,
1.92315
],
[
0.63618,
1.54197,
5.99272
],
[
9.29307,
10.19769,
5.19423
],
[
6.48367,
3.14006,
9.68803
],
[
6.57076,
5.38108,
0.8... | [
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_3009"
] | 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_4450154770905478888296465 | 4450154770905478888296465994762686929432416145523923839434812836042924492079723043773725836661652133494533224331642817898694851523267043671435263194154471 | 2025-04-16T18:28:24 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -514.852889 | [
[
-0.118751,
0.010235,
-0.358837
],
[
0.545654,
-0.187176,
-0.264955
],
[
-0.189416,
0.427043,
0.054502
],
[
0.125949,
-0.210918,
-0.232651
],
[
-0.679771,
0.400547,
0.322121
],
[
0.611249,
-0.646219,
-0.392872
],
[
... | [
[
0.10189351029132182,
0.008665898515650092,
0.01376109207547363
],
[
0.008665898515650092,
0.0639734712573831,
0.00022082459287374969
],
[
0.01376109207547363,
0.00022082459287374969,
0.08014110200652355
]
] | null | null | null | null | null | null | 2.242409 | 1.036005 | null | CO_1067539055369843711057559 | 10675390553698437110575592568969716540090218257385484042393382131439099721471630640528886759739561562162717276047537132503849346408163302385726997887001042 | 11046963283833773029373357020533211749243485955931245858794162410523397865358113634633829980753014351732764010869281835854684850334153709853434586490229895 | [
[
10.262,
0,
0
],
[
0,
10.262,
0
],
[
0,
0,
10.262
]
] | [
[
0.10386,
3.56075,
0.16174
],
[
1.54629,
8.70693,
1.71919
],
[
0.15231,
6.63795,
6.74249
],
[
1.42142,
8.58524,
8.68359
],
[
3.59044,
10.09865,
9.99645
],
[
3.45498,
0.12308,
3.29904
],
[
3.35783,
10.08179,
... | [
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_34"
] | 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_4452079074826654871514148 | 445207907482665487151414889255879385052508851097903344508153127532940761900221417155711559560367392657952161250277217002913571268916283368847587708334066 | 2025-04-16T18:57:08 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -510.895994 | [
[
1.001512,
0.104826,
-0.606218
],
[
0.281652,
-1.033685,
-0.921414
],
[
-0.087509,
-0.392773,
-0.105371
],
[
-1.24207,
-0.127866,
0.385111
],
[
-1.422702,
-0.361721,
-0.683524
],
[
0.536073,
0.940491,
-0.097133
],
[
... | [
[
0.0644051340285292,
-0.011827659793548774,
0.015902678686746694
],
[
-0.011827659793548774,
0.07314043812565911,
0.014077037267425839
],
[
0.015902678686746694,
0.014077037267425839,
0.0737378129640974
]
] | null | null | null | null | null | null | 6.235614 | 1.57946 | null | CO_1119475843493626842193312 | 11194758434936268421933125443640541151537347097837173240950591226653556824230284609127009263047646417158980574278854998794599210048640288039491184424050691 | 8332948432699881489487593358823280525140896190846114401658246742679533046214277578404314530640234321250107577780473498573376544655949418395969173138305035 | [
[
10.2952,
0,
0
],
[
0,
10.2952,
0
],
[
0,
0,
10.2952
]
] | [
[
1.23541,
2.15789,
1.73256
],
[
5.36705,
1.79464,
1.75078
],
[
3.39461,
0.386,
3.27457
],
[
7.32923,
0.24771,
0.15799
],
[
1.83945,
1.66208,
8.76721
],
[
10.1066,
3.11872,
6.88836
],
[
1.59017,
1.98334,
5.29... | [
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_1293"
] | 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_4458873873715071209440670 | 4458873873715071209440670689902058097038306432065208605286056129921115691912212539613271530405725047457799287297177147752375285460303661302089982348820056 | 2025-04-16T21:37:17 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -520.405799 | [
[
-0.008379,
-0.019583,
0.165239
],
[
-0.080207,
0.139056,
-0.084011
],
[
-0.057685,
-0.009718,
0.001178
],
[
0.100644,
-0.011163,
0.284467
],
[
0.038444,
0.084508,
0.125526
],
[
-0.089141,
-0.019799,
0.017829
],
[
-... | [
[
-0.03178550937447308,
0.006823841927328165,
0.0018779452657957546
],
[
0.006823841927328165,
-0.045706883404299396,
-0.002224161777008499
],
[
0.0018779452657957546,
-0.002224161777008499,
-0.042636497820003644
]
] | null | null | null | null | null | null | 0.386031 | 0.182157 | null | CO_5291265358208062751762395 | 5291265358208062751762395844084718095678391263141554057322281536245160095540259754664225556541317078126425653631171767835397492300210264086031780667416132 | 3059324687510292781386480396324115081050682426327113088211763919543510190819942183942986530479102082945687732011955829136691018008832462005256358792956826 | [
[
10.2633,
0,
0
],
[
0,
10.2633,
0
],
[
0,
0,
10.2633
]
] | [
[
0.07804,
3.47323,
0.08128
],
[
1.84839,
8.46852,
1.80214
],
[
0.14135,
6.77503,
6.77434
],
[
1.83308,
8.56514,
8.57984
],
[
3.46114,
0.01854,
10.15297
],
[
3.32878,
10.2348,
3.3566
],
[
3.35677,
10.20582,
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_387"
] | 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_4458071379948209814888833 | 4458071379948209814888833664926692615974804513297017471844929268405662800275050758959096510041037453536927519116308854444624796890751071412897671734828945 | 2025-04-16T17:15:37 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -491.624745 | [
[
0.011305,
0.057132,
0.008127
],
[
0.018888,
0.003039,
-0.015902
],
[
-0.011276,
0.00309,
-0.013234
],
[
0.018841,
-0.030477,
0.005135
],
[
0.013034,
-0.038631,
-0.013987
],
[
0.016227,
0.001347,
0.008477
],
[
-0.04... | [
[
0.35831087069124207,
0.006542661941207124,
-0.014860034587267897
],
[
0.006542661941207124,
0.3508367883431794,
-0.011726921836257018
],
[
-0.014860034587267897,
-0.011726921836257018,
0.35992467529083044
]
] | null | null | null | null | null | null | 0.100585 | 0.041791 | null | CO_7171437079082637025965600 | 7171437079082637025965600270165116899661498280816915753713649791017989507808883543018362907985794036520074722695650943816527801901291365517437061271121304 | 10244696291264889852730079196179761955087809077987806622896757597229658645145896849420328138451469200659557084320686297622060079557706841125181779553389565 | [
[
10.0917,
0,
0
],
[
0,
10.0917,
0
],
[
0,
0,
10.0917
]
] | [
[
1.47574,
1.5294,
8.26543
],
[
-0.12694,
3.30236,
-0.16157
],
[
1.72382,
5.05501,
8.40856
],
[
0.03713,
6.9275,
3.35066
],
[
1.61226,
8.39821,
8.55267
],
[
3.32711,
0.23405,
3.32191
],
[
5.24749,
1.56609,
5.... | [
true,
true,
true
] | Hf15Ta9Ti15Zr15 | Hf5Ta3Ti5Zr5 | A5B5C5D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2777777777777778,
0.16666666666666666,
0.2777777777777778,
0.2777777777777778
] | [
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,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
73,
73,
73,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2730"
] | 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_4456948699632901883795850 | 4456948699632901883795850378330125741181447762093471136700351600181013067564883344973376811058095765376982434160216597595478222015671227738960815070127638 | 2025-04-16T19:06:05 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -515.021729 | [
[
0.735662,
-0.153942,
-0.205079
],
[
-0.208116,
0.833156,
0.826215
],
[
0.463511,
0.273233,
-0.429532
],
[
0.387762,
-0.029209,
0.605171
],
[
-0.374045,
-0.615899,
0.224333
],
[
0.368053,
0.19337,
-0.84565
],
[
-0.9... | [
[
-0.014005135082295665,
-0.02530607392071115,
0.006180279921358343
],
[
-0.02530607392071115,
-0.015250940303821965,
0.0030907329040461306
],
[
0.006180279921358343,
0.0030907329040461306,
0.019238640484348778
]
] | null | null | null | null | null | null | 2.636362 | 1.155924 | null | CO_1057687626261674792973894 | 10576876262616747929738944462783314621254763524014834376782030216269045531835793357047166912197295800821095656593867920843907439348368910453890175830158007 | 11628507783080117433701047269056651738380100927255351856498885934699037024879207739234513453843798663255439572900119514601697812462720881935462372203458329 | [
[
10.3346,
0,
0
],
[
0,
10.3346,
0
],
[
0,
0,
10.3346
]
] | [
[
1.58563,
1.76532,
1.57827
],
[
5.34124,
1.51752,
1.51656
],
[
3.40428,
10.27233,
3.41865
],
[
6.85198,
10.2838,
10.05483
],
[
1.47333,
1.91,
4.99359
],
[
1.61621,
1.64781,
9.04138
],
[
0.0867,
3.67919,
6.98... | [
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_1199"
] | 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_4456614570394366436372759 | 44566145703943664363727591744012827645352617084295435762935990842148503446696166713830257655965923655581962594106471226069418731649122834148204405490853 | 2025-04-16T18:01:58 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -515.387513 | [
[
-0.442342,
0.671329,
-0.671819
],
[
1.118362,
-1.399425,
0.636877
],
[
-0.510231,
-0.484969,
-0.948429
],
[
0.129321,
-0.165935,
-0.125783
],
[
0.116061,
1.093654,
-0.708175
],
[
0.003954,
-0.151117,
0.180208
],
[
... | [
[
-0.010624796154808552,
-0.0040938682507580875,
0.02024689386854396
],
[
-0.0040938682507580875,
-0.028365599279127865,
0.0025808016084614685
],
[
0.02024689386854396,
0.0025808016084614685,
-0.03677946565627479
]
] | null | null | null | null | null | null | 2.286817 | 1.046529 | null | CO_4102216344999348742713833 | 410221634499934874271383306255745975479656027891245808731907035431776115608457335355734255546853196694827853425394587450474893984453992057754312763383169 | 3794709718710540261270155533460009628182615970288104802097705732879652640267375928449059967768825468545892852899897799065486105196756102442240509616771148 | [
[
10.2942,
0,
0
],
[
0,
10.2942,
0
],
[
0,
0,
10.2942
]
] | [
[
0.10731,
3.54295,
0.20237
],
[
3.01655,
0.36539,
10.02972
],
[
3.47432,
0.12027,
3.60134
],
[
3.33745,
0.13903,
7.02039
],
[
5.21228,
1.41008,
8.78498
],
[
1.81436,
8.61654,
1.84471
],
[
4.94632,
5.1507,
1.... | [
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_1672"
] | 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_1012422500786471066922940 | 10124225007864710669229404817086655261786541353843687957603707953211447421581255550084548262782434793546516922408496243914089054177507197473823682992845626 | 2025-04-16T15:40:19 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.658983 | [
[
-0.572753,
0.822177,
0.464732
],
[
0.559483,
-0.415893,
0.273329
],
[
0.108553,
-2.303575,
-0.535235
],
[
-0.261958,
0.321358,
-0.726697
],
[
0.66704,
-0.216006,
-0.353879
],
[
3.388592,
1.386995,
-1.622795
],
[
0.... | [
[
0.006403226627334894,
0.006363717874568051,
0.01730052707057951
],
[
0.006363717874568051,
-0.013116781088408701,
-0.010109309916101854
],
[
0.01730052707057951,
-0.010109309916101854,
-0.013145492030387763
]
] | null | null | null | null | null | null | 4.353774 | 1.316761 | null | CO_2784868581987943225373587 | 278486858198794322537358719001572496490379877549208846722600571773451682779844924857140802867038356368198805229382360117843126005498855211983011171436100 | 5860965156984785122955851629327418640777324229018039133000351082162030982754659729730131008541849072913163998419602581644103300036356242357228579483031242 | [
[
10.336,
0,
0
],
[
0,
10.336,
0
],
[
0,
0,
10.336
]
] | [
[
4.90899,
4.92355,
1.67285
],
[
0.06288,
3.32503,
0.22683
],
[
5.03204,
2.11284,
8.46285
],
[
3.84758,
0.11535,
10.3095
],
[
1.9142,
8.77404,
1.84161
],
[
8.1731,
8.2259,
1.99202
],
[
3.57017,
0.1788,
3.7343... | [
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_2097"
] | 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_1012446387644513368266679 | 10124463876445133682666795661685300341761246686701643917887382167644586591713357999225701064902445095477001459525113864789510771137655792791995915382307485 | 2025-04-16T17:39:34 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -1,078.574474 | [
[
0.978164,
0.111041,
-0.168883
],
[
-0.885812,
0.201828,
0.302183
],
[
1.562542,
0.7366,
1.099215
],
[
2.045562,
1.479033,
0.397802
],
[
-0.332716,
0.49557,
-1.571708
],
[
-1.025639,
-0.908494,
0.23425
],
[
-1.61691... | [
[
-0.1542793701961376,
0.057753245677619115,
-0.007138975723094012
],
[
0.057753245677619115,
0.1356290543619946,
0.024269296839810686
],
[
-0.007138975723094012,
0.024269296839810686,
0.12871146496759564
]
] | null | null | null | null | null | null | 7.189086 | 1.743308 | null | CO_3090917665486877209692747 | 3090917665486877209692747615170318074638537328800870011061525920910837814068836878757532356713699022226952146449536862572139251242648992746433591054952967 | 12884824039681891306832103439805533141635229402026141593291911664754705365372602694372321984489542096103991620522971435398247093143523908339964622595165074 | [
[
14.2297,
0,
0
],
[
0,
14.0874,
0
],
[
0,
0,
14.2297
]
] | [
[
7.96399,
10.1322,
9.66466
],
[
10.5498,
8.54314,
10.2899
],
[
6.27738,
7.45272,
4.44759
],
[
9.43717,
7.54976,
8.02657
],
[
8.56958,
4.22349,
6.04696
],
[
5.31396,
3.99805,
10.7766
],
[
4.44012,
6.40484,
3.... | [
true,
true,
true
] | Hf39Ta11Ti39Zr39 | Hf39Ta11Ti39Zr39 | A39B39C39D11 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.3046875,
0.0859375,
0.3046875,
0.3046875
] | [
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,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 128 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_3438"
] | 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_1012620446285828193393475 | 1012620446285828193393475395141039875415011278480407804422962347490884643900373723136298019908469322835417275808822245367518177036655440193001846206756866 | 2025-04-16T21:43:25 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.49012 | [
[
-0.549864,
0.60152,
0.152979
],
[
0.722661,
0.225103,
0.45859
],
[
-0.131179,
-0.405409,
0.557823
],
[
0.055504,
-1.210372,
0.938721
],
[
-1.167585,
-0.211896,
0.071797
],
[
0.279235,
0.144739,
-0.522529
],
[
1.930... | [
[
-0.09976921266032744,
0.012461172969825924,
0.006256239087420342
],
[
0.012461172969825924,
-0.11744934831594317,
-0.007059146821373965
],
[
0.006256239087420342,
-0.007059146821373965,
-0.1321070955924412
]
] | null | null | null | null | null | null | 2.714481 | 1.208596 | null | CO_1213363629081305907737723 | 12133636290813059077377233679913243592657230487089266435924249800450912157846643001650875185755016407162846673271302475687920419391803275668547026294329046 | 10078070321063392614936637299130821866503901729919860677752539191831262763784795221407924929290491258605150002742756614206553476995543688712275703641164339 | [
[
10.4133,
0,
0
],
[
0,
10.4133,
0
],
[
0,
0,
10.4133
]
] | [
[
0.01339,
3.07038,
10.23098
],
[
1.77319,
8.45048,
1.64696
],
[
10.38657,
7.00964,
6.64574
],
[
1.22663,
9.13226,
8.5505
],
[
3.84918,
10.3044,
10.37677
],
[
3.40638,
10.3503,
3.10811
],
[
2.97584,
10.05054,
... | [
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_500"
] | 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_1012949766495169846006804 | 10129497664951698460068047083979632859647452912676159678156647137979053409532459261370370012255446834360110983533288678675109759561814292748718382286590707 | 2025-04-16T21:51:00 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -510.072143 | [
[
-0.369975,
0.144322,
-0.158521
],
[
-0.470863,
0.93281,
-1.545073
],
[
-0.391546,
-0.310932,
1.222365
],
[
0.160737,
0.348037,
0.400272
],
[
0.225532,
0.186178,
-0.021808
],
[
0.265721,
-0.517247,
0.048465
],
[
0.6... | [
[
-0.1614013690144092,
0.02485593628255245,
-0.0175767762644911
],
[
0.02485593628255245,
-0.1664046251448085,
0.014514567057150256
],
[
-0.0175767762644911,
0.014514567057150256,
-0.16998487960959766
]
] | null | null | null | null | null | null | 3.275276 | 1.33534 | null | CO_9935647681801912167855426 | 9935647681801912167855426133625398756631711290623050667474694480709353268249433616119740932595843708197854484207517627591013511450808555821508596485400379 | 6533775023180648649002253272821790144997883105969061405669810542981026357050765984482590639110113030737316635834068119171642509465173978171013542558344112 | [
[
10.4752,
0,
0
],
[
0,
10.4752,
0
],
[
0,
0,
10.4752
]
] | [
[
3.47851,
10.11352,
3.22633
],
[
4.93403,
5.08548,
1.7056
],
[
3.697,
0.215,
10.23201
],
[
10.2979,
3.34761,
10.1704
],
[
5.2359,
1.78126,
8.62907
],
[
1.77449,
8.47806,
1.75315
],
[
8.47345,
8.39909,
1.8708... | [
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_1399"
] | 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_1011608234291628925490920 | 10116082342916289254909209260557373334010239144257807505381231601179454257346916947087262332260771265562074353559017830442918345455267067726341335951572051 | 2025-04-16T21:12:08 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -494.040071 | [
[
-1.434415,
-0.138883,
-1.309642
],
[
1.891634,
-1.044438,
2.489053
],
[
-2.075961,
-0.097925,
1.102296
],
[
0.634293,
0.87337,
1.273608
],
[
0.62971,
-1.538992,
-0.862653
],
[
0.325861,
0.034151,
0.460761
],
[
0.63... | [
[
0.322635278338971,
0.011392439362200933,
-0.04761884489483121
],
[
0.011392439362200933,
0.1541177775248685,
0.020497864950495725
],
[
-0.04761884489483121,
0.020497864950495725,
0.1284151181142987
]
] | null | null | null | null | null | null | 8.720173 | 2.598141 | null | CO_6113404122499821188174456 | 6113404122499821188174456910653377415503280359917242446475517776757334172114557968641757516526029009533553456884993455976845843095336660215529399880202037 | 4968092456203772923096406585335048981813857217852327196036864944505565708970089888587471041599577854488214629962612731768276397101876781445645476918441234 | [
[
10.3976,
0,
0
],
[
0,
10.3976,
0
],
[
0,
0,
10.3976
]
] | [
[
8.75501,
4.38504,
2.01058
],
[
1.3438,
4.55859,
2.51512
],
[
7.80433,
0.23029,
2.98089
],
[
7.14457,
2.40884,
7.18573
],
[
1.74693,
2.11579,
7.64703
],
[
9.66047,
9.73584,
0.33931
],
[
3.41272,
5.88267,
10.... | [
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_3220",
"TiZrHfTa_APS2021_2860"
] | 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_1011918035308650906313263 | 10119180353086509063132632960456053316872867587646801282602670488579267985892983350758181128454095848680613159897015523562914500996138171696004478980840090 | 2025-04-16T21:29:37 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -467.885176 | [
[
-0.006668,
-0.006634,
-0.045407
],
[
0.037505,
-0.00336,
0.010059
],
[
0.08156,
-0.032162,
-0.016676
],
[
0.005959,
0.006449,
-0.07962
],
[
-0.068458,
0.012902,
-0.027529
],
[
0.005534,
-0.020377,
-0.032855
],
[
-0... | [
[
-0.027268404389888846,
0.008333038833966737,
-0.00807258065814363
],
[
0.008333038833966737,
-0.04725209381859431,
0.002247692266413079
],
[
-0.00807258065814363,
0.002247692266413079,
-0.0331283076478156
]
] | null | null | null | null | null | null | 0.14136 | 0.055988 | null | CO_1174413447350526970583725 | 11744134473505269705837251606686106579542236276732327086533778880037717605592633260681645438315027366974239784426507409014202892749431625275553557253467666 | 1775926465984088017904591761657965163398187682187415388463432075412987971214613901619188028223331272610352459810906678623109111190116633606291963089665823 | [
[
10.46001,
0,
0
],
[
0,
10.46001,
0
],
[
0,
0,
10.46001
]
] | [
[
2.06276,
1.97891,
5.42
],
[
0.26105,
0.15778,
6.57509
],
[
-0.43754,
3.20487,
-0.23747
],
[
1.32628,
4.90951,
9.13181
],
[
2.00913,
8.49812,
1.61263
],
[
0.00249,
7.25595,
3.19766
],
[
1.46737,
8.45323,
5.4... | [
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,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 54 | 3 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2570"
] | 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_4469278467702162286192652 | 446927846770216228619265232442225933224389502576576964850225113560299301563507551969133496040212058360389557146468379069732891505837641936981183436480133 | 2025-04-16T20:26:29 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -521.42718 | [
[
0.017148,
-0.027176,
0.017381
],
[
0.000366,
0.041713,
0.039061
],
[
-0.005924,
0.025458,
-0.00219
],
[
-0.000455,
0.02216,
-0.050039
],
[
-0.033528,
0.010352,
-0.045079
],
[
0.082126,
-0.055313,
0.088444
],
[
-0.0... | [
[
-0.0008700663721481261,
0.006613315824512123,
0.005409079053764208
],
[
0.006613315824512123,
-0.038679256204011137,
-0.015819042464459858
],
[
0.005409079053764208,
-0.015819042464459858,
-0.019892875470923863
]
] | null | null | null | null | null | null | 0.157799 | 0.057588 | null | CO_6633191933110393889970997 | 663319193311039388997099779482725758125332128283393348232934162805446668557744778256456809985571948229160213524043589887294789001036014681282535760745898 | 3512612373814745033254028925450972884425370514322798689680947190337622290734350770415073132523379504327650403124427261463926769219368815218750603305389857 | [
[
10.2632,
0,
0
],
[
0,
10.2632,
0
],
[
0,
0,
10.2632
]
] | [
[
0.24689,
3.43222,
0.15022
],
[
1.66342,
8.43215,
1.7783
],
[
-0.03979,
6.74451,
6.77529
],
[
2.149,
8.8498,
9.11091
],
[
3.86663,
0.44921,
9.99471
],
[
3.17743,
-0.09952,
3.47075
],
[
3.41067,
-0.05209,
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_305"
] | 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_4464077504478379583437072 | 4464077504478379583437072665169398692867719195849652779847654903833372953677173939247021418930727865641992631925698109751641488855855014456963871909539128 | 2025-04-17T17:56:16 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -521.499503 | [
[
0.004635,
0.004019,
-0.008961
],
[
0.006898,
0.013214,
-0.005033
],
[
0.009289,
0.009775,
-0.011229
],
[
0.008842,
0.008184,
0.018651
],
[
-0.023132,
-0.010982,
0.028528
],
[
0.044788,
0.006739,
-0.007562
],
[
0.01... | [
[
0.0033702900977944416,
0.004116961834523856,
0.01098099908062271
],
[
0.004116961834523856,
-0.04126211751048415,
-0.02228231240958575
],
[
0.01098099908062271,
-0.02228231240958575,
-0.021380476755986876
]
] | null | null | null | null | null | null | 0.059369 | 0.024784 | null | CO_1092818909168699262862055 | 10928189091686992628620551608487265347611089564437479688006247191532849778820156012189612265119746443889482544210768198186761198124273053883750683404818911 | 905830373662130870032249018805798047935894700385912639675740725070887257126811527889804973432843634557283953994281173122086968717386046689432961109215657 | [
[
10.2632,
0,
0
],
[
0,
10.2632,
0
],
[
0,
0,
10.2632
]
] | [
[
0.30448,
3.3625,
0.15238
],
[
1.66909,
8.46845,
1.78927
],
[
-0.03337,
6.76055,
6.76608
],
[
2.15014,
8.8666,
9.09851
],
[
3.8886,
0.45519,
9.92765
],
[
3.32566,
10.08286,
3.61236
],
[
3.37497,
-0.08814,
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_371"
] | 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_4476708494066837021527194 | 4476708494066837021527194945321932672982213162617470011348948933261231956625881509713658291912302357551363667257087355905826063184655727465156930156844706 | 2025-04-16T16:45:28 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -459.660385 | [
[
-0.806151,
-0.317963,
0.575731
],
[
2.996144,
-0.647971,
-1.417843
],
[
0.063876,
-0.215728,
-0.521443
],
[
0.412788,
0.089872,
-0.359103
],
[
-0.034381,
0.840644,
0.846754
],
[
-0.131321,
-0.92401,
0.686359
],
[
-... | [
[
0.05729711619069956,
0.0074056754080430035,
-0.016779361058568254
],
[
0.0074056754080430035,
-0.13066118758833908,
-0.09028798580756323
],
[
-0.016779361058568254,
-0.09028798580756323,
-0.0959862339791296
]
] | null | null | null | null | null | null | 8.37954 | 1.802856 | null | CO_7085142619060632230974853 | 7085142619060632230974853211030587801149886732354805008660775502978469843034789763146284754023475323574092282822667704783550432368905239053094331696019390 | 1983569269940601093442344479978198731047910719017445009513015782973927971443470433513283719632093688341008713356202392435718277457480863158793933892873752 | [
[
10.6896,
0,
0
],
[
0,
10.6896,
0
],
[
0,
0,
10.6896
]
] | [
[
3.40892,
1.65998,
1.13045
],
[
2.85314,
4.41873,
2.17305
],
[
10.4932,
0.95697,
3.57776
],
[
4.37374,
3.86159,
5.59783
],
[
5.05044,
0.93906,
5.24831
],
[
1.24027,
0.58117,
6.26097
],
[
2.04352,
3.32965,
6.... | [
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_3167",
"TiZrHfTa_APS2021_3311"
] | 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_4460161901653676254644465 | 4460161901653676254644465164677734033897785509420990376802995826463417359701191686671456904850144437208844235612828788179126281606651391238859500442398686 | 2025-04-16T16:28:54 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -514.164493 | [
[
-0.399792,
-0.752009,
0.056728
],
[
1.035815,
0.083784,
0.624741
],
[
-0.195618,
-0.07172,
-0.559398
],
[
0.101354,
0.504027,
0.034202
],
[
1.127225,
-0.342294,
0.26058
],
[
1.193812,
0.126411,
0.448567
],
[
-0.753... | [
[
-0.012932032418282557,
-0.001600759845515279,
0.002534676856021191
],
[
-0.001600759845515279,
0.00003538935674375807,
-0.01936041232739476
],
[
0.002534676856021191,
-0.01936041232739476,
0.018856597710753462
]
] | null | null | null | null | null | null | 2.802395 | 1.296319 | null | CO_1049552893382100264613928 | 10495528933821002646139280068008452618045262530180350601493570449714445484614124013743043835887075136228956351176176222712634892926364467097431166447504595 | 10988510546915456424988085031095558188855830402572184911660997145448088015151167615407340444098531190044581524387041927256091014685743942130530344664899572 | [
[
10.323,
0,
0
],
[
-0.103227,
10.3224,
0
],
[
0,
0,
10.3228
]
] | [
[
6.93665,
0.60469,
3.24105
],
[
1.45075,
1.76919,
5.32132
],
[
5.07877,
1.79706,
5.21932
],
[
4.80272,
5.08837,
4.8788
],
[
6.38284,
3.69629,
6.44148
],
[
10.14726,
0.17773,
6.8106
],
[
8.24012,
4.63587,
8.3... | [
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_2164"
] | 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_4468291398773702004201721 | 4468291398773702004201721723382935984755719129066930898284288761956170021729110455841257800614252777058832189631133590702840157096769514136103258757668103 | 2025-04-16T18:47:53 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.952147 | [
[
0.204716,
-0.146784,
-0.412271
],
[
0.234582,
-0.217287,
0.221717
],
[
0.016,
0.042198,
0.389648
],
[
-0.639926,
0.048869,
-0.453346
],
[
-0.236356,
-0.373292,
-0.073585
],
[
0.254236,
-0.632799,
-0.273465
],
[
0.3... | [
[
-0.08464591121812978,
-0.0058757566911064995,
-0.0026120715691821434
],
[
-0.0058757566911064995,
-0.08884919312386462,
0.0034391963585441924
],
[
-0.0026120715691821434,
0.0034391963585441924,
-0.08809172357634741
]
] | null | null | null | null | null | null | 1.155819 | 0.615446 | null | CO_5476882228027374806540174 | 5476882228027374806540174236649188856038074301060076630486157462710076999791956436937570107382323091321832489793458895315893698503258051719732711634551568 | 4059609351699746299791174535561283708947582108846222753734495579165649381367589723389578926791162357841948777941488603761493341514896100820191059178593419 | [
[
10.2633,
0,
0
],
[
0,
10.2633,
0
],
[
0,
0,
10.2633
]
] | [
[
1.70798,
1.71443,
1.69435
],
[
1.70489,
1.72288,
5.12413
],
[
1.70571,
1.71451,
8.53657
],
[
1.71688,
5.11824,
1.70896
],
[
10.2487,
3.42475,
6.84503
],
[
5.13195,
1.70774,
1.70706
],
[
3.41336,
10.26098,
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_206"
] | 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_1014246387329995443966627 | 10142463873299954439666276700596868807178974073229651224854979250585687630134979440251125311295915449325244557437021750975597973390045339538699052752489390 | 2025-04-16T21:13:40 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -517.731773 | [
[
0.46436,
0.360292,
0.213428
],
[
0.390763,
-0.499511,
0.353049
],
[
0.392404,
-0.457646,
-0.39488
],
[
-0.154276,
0.284793,
0.420611
],
[
-0.269256,
0.45491,
-0.718309
],
[
-0.136576,
-0.736538,
-0.909544
],
[
-0.0... | [
[
-0.044222153213434284,
0.01132091166761831,
-0.005729206056830759
],
[
0.01132091166761831,
-0.052458261410676055,
-0.0010719791923704497
],
[
-0.005729206056830759,
-0.0010719791923704497,
-0.04542751345582486
]
] | null | null | null | null | null | null | 1.337956 | 0.746435 | null | CO_3524457922965949953823762 | 3524457922965949953823762684776937223615021437228256163674529833686499405047557848955256965303179131284868944097798323043997112428954986160276637803996404 | 3461375087931114959637692090321377829021777994483403540719143594562956299257036311659961207371106375476960087198935554175497331184022972285114442939741699 | [
[
10.2566,
0,
0
],
[
0,
10.2566,
0
],
[
0,
0,
10.2566
]
] | [
[
10.18435,
3.37578,
0.03609
],
[
1.88404,
8.63502,
1.68634
],
[
0.0367,
6.95006,
6.92819
],
[
1.83331,
8.47797,
8.64205
],
[
3.564,
10.20085,
10.20369
],
[
3.4175,
10.20778,
3.58543
],
[
3.39991,
10.13578,
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_777"
] | 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_1050395146275320421959449 | 10503951462753204219594493910270171392778238588038332875949712614138543351799244583111293434942843139707846123074403047751877954192521390486699485266346691 | 2025-04-16T17:36:02 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -467.12848 | [
[
-0.034586,
0.009397,
-0.036335
],
[
0.01071,
-0.005741,
-0.014291
],
[
0.006068,
0.018042,
0.028515
],
[
0.032724,
0.04262,
0.034562
],
[
0.031671,
-0.02796,
0.007372
],
[
0.011496,
0.001759,
0.066133
],
[
0.03936,... | [
[
-0.258911904352262,
0.014347481857850362,
0.01661939117967187
],
[
0.014347481857850362,
-0.2643680443848354,
0.0021523220069695824
],
[
0.01661939117967187,
0.0021523220069695824,
-0.2643768449127029
]
] | null | null | null | null | null | null | 0.074013 | 0.041184 | null | CO_1221494430865006462768378 | 12214944308650064627683787487481807154263167256253064857223240750391406436900524668283826497175107544762054811576521293842236275805618379796711933006311511 | 10856255140886666125052602905788552188655187966379885882010628426256980186940373778757518972821271655900632877176010948215517629764632892303598327624682941 | [
[
10.64001,
0,
0
],
[
0,
10.64001,
0
],
[
0,
0,
10.64001
]
] | [
[
2.03169,
1.69732,
5.41759
],
[
-0.07573,
-0.10143,
6.92344
],
[
-0.05387,
3.55094,
0.18399
],
[
1.91049,
5.37614,
8.84671
],
[
1.37009,
8.84813,
1.47097
],
[
0.19924,
6.82946,
3.54341
],
[
1.85211,
8.76924,
... | [
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_2649"
] | 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_1013117009592453976963646 | 10131170095924539769636467873449236848434187766672438126655858427668395024294483253527249377026765586134809437259439578768136946262782185304356780690875884 | 2025-04-16T17:32:29 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -514.415968 | [
[
0.574617,
0.533493,
0.231998
],
[
-0.385454,
0.296383,
0.003333
],
[
0.317729,
-1.082685,
0.237824
],
[
0.058081,
-0.218381,
0.522877
],
[
-0.352175,
0.031005,
-0.819453
],
[
-0.292248,
-0.352554,
1.668705
],
[
0.3... | [
[
0.11357774020515779,
0.012539254248990724,
0.0010782207014963328
],
[
0.012539254248990724,
0.08249308989043014,
-0.005211722535203779
],
[
0.0010782207014963328,
-0.005211722535203779,
0.08749884262447977
]
] | null | null | null | null | null | null | 3.660511 | 1.245517 | null | CO_1215896865631262142979468 | 12158968656312621429794687615953726375670223162457689802570555582696123028712398534347714224045685626174196047870372782848559135982450330200244034112603050 | 11576636567835676110409663328288227266713975498141400570783732151982480962029559659766621586424350230037138497447113639497634768964923934298921099258539628 | [
[
10.2612,
0,
0
],
[
0,
10.2612,
0
],
[
0,
0,
10.2612
]
] | [
[
0.0138,
3.23823,
0.03642
],
[
5.29372,
1.87536,
8.37494
],
[
3.44165,
0.29163,
7.06375
],
[
1.91229,
8.55034,
1.48373
],
[
8.75875,
8.37269,
2.06072
],
[
3.65581,
10.0228,
2.94955
],
[
4.732,
5.2505,
1.7341... | [
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_1800"
] | 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_1013324670593381869979756 | 10133246705933818699797561412144598790279348236601559587677186757645134269584824251592595756403003787867866939294218531023203152573528465746102372217614536 | 2025-04-16T17:13:10 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -514.057955 | [
[
-1.335982,
1.544807,
-0.847143
],
[
-0.263908,
0.122747,
0.484977
],
[
0.072947,
-1.175339,
-0.244792
],
[
-0.217563,
0.085753,
0.487427
],
[
0.678451,
-0.516738,
-0.848553
],
[
0.262564,
0.238362,
0.738324
],
[
-0... | [
[
-0.040729092631133716,
-0.05043563796334232,
0.018424498033968565
],
[
-0.05043563796334232,
-0.05121732456626795,
0.01722313235741856
],
[
0.018424498033968565,
0.01722313235741856,
-0.0078239813496597
]
] | null | null | null | null | null | null | 3.293804 | 1.189072 | null | CO_1081739662114565521802148 | 10817396621145655218021480080212452854251177683531082993321954690276711202862768948555880900068305584916877853463607901181298904179312100930725246894221037 | 8257373276584566646145166938772605494820478328383841020137352732116926483354331773840184264613852041973396208951808951374951281282274334886697978671991029 | [
[
10.323,
0,
0
],
[
0.103227,
10.3224,
0
],
[
0,
0,
10.3228
]
] | [
[
0.39152,
9.80053,
3.89303
],
[
3.65332,
3.43497,
6.6956
],
[
0.0098,
0.22825,
0.0172
],
[
5.16553,
4.95162,
1.36271
],
[
3.25451,
6.89855,
3.76042
],
[
6.49365,
6.51859,
3.14656
],
[
5.2229,
5.51478,
5.3429... | [
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_2255"
] | 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_1013503682401807746880438 | 10135036824018077468804384071806301616763861606551883772143944984019483467166929829458115089549374736440911779176618455418808133936041426324400078690341728 | 2025-04-16T18:54:05 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -459.422102 | [
[
-0.542019,
0.561648,
0.972121
],
[
-0.023697,
-0.118724,
-0.680579
],
[
0.354573,
0.890497,
-1.533631
],
[
-1.076881,
1.245333,
-1.213608
],
[
1.363415,
-3.52877,
-0.66091
],
[
-11.129107,
-2.622288,
-1.631338
],
[
... | [
[
0.024201950956342404,
0.01569052979155792,
0.041752075976865984
],
[
0.01569052979155792,
-0.212829656589132,
-0.002805745597358301
],
[
0.041752075976865984,
-0.002805745597358301,
-0.17739816965877422
]
] | null | null | null | null | null | null | 11.549661 | 1.892754 | null | CO_2141841103275985042129039 | 2141841103275985042129039438654380649457789520501096628600105646577572735693341485909026621296330797037254685413423214338673445061682641711330744914535337 | 9233734369427527183675272180189711736041870847084794288711363820108601445678269047099750490980385055459306818441081024961854057951667408511295707869755981 | [
[
10.7239,
0,
0
],
[
0,
10.7239,
0
],
[
0,
0,
10.7239
]
] | [
[
4.22678,
1.22388,
10.46648
],
[
3.14341,
3.00922,
2.34486
],
[
3.07683,
2.67853,
6.07807
],
[
6.25443,
2.74421,
5.96053
],
[
8.13062,
4.59839,
4.74439
],
[
10.2834,
0.15589,
5.65609
],
[
4.98118,
2.12922,
8... | [
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_3276",
"TiZrHfTa_APS2021_3132"
] | 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_1013660964744053410081834 | 10136609647440534100818342752165125843102492357756690209457551504479399436082057574440552884454006138735639706645821750960602088092308147328719165951971932 | 2025-04-16T20:22:20 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -461.584291 | [
[
-0.053156,
-0.314039,
0.248566
],
[
0.107938,
0.135686,
-0.166476
],
[
-0.03918,
0.09771,
-0.215507
],
[
-0.299125,
0.073269,
0.024896
],
[
-0.105013,
-0.190445,
0.154401
],
[
0.326633,
0.263893,
-0.107682
],
[
-0.... | [
[
-0.27621124553610765,
0.0026888421314305074,
-0.0014556447583384934
],
[
0.0026888421314305074,
-0.28096883586731214,
0.0008325549023015679
],
[
-0.0014556447583384934,
0.0008325549023015679,
-0.27983188256494124
]
] | null | null | null | null | null | null | 0.701255 | 0.376248 | null | CO_5724555140610209880686473 | 5724555140610209880686473692342201996670098272007526132015278942053332363295939286830657825197162154762343610328056285007661147937806382615982260067412694 | 4847843342122114140544032693930440456886885987985588727933294385696093283626710603867855813014118592373389663083177438412693766958241845370087911962993257 | [
[
10.64001,
0,
0
],
[
0,
10.64001,
0
],
[
0,
0,
10.64001
]
] | [
[
1.77333,
1.77333,
5.32001
],
[
0,
0,
7.09334
],
[
0,
3.54667,
0
],
[
1.77333,
5.32001,
8.86668
],
[
1.77333,
8.86668,
1.77333
],
[
0,
7.09334,
3.54667
],
[
1.77333,
8.86668,
5.32001
],
[
0,
7.09... | [
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,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 54 | 3 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2695"
] | 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_1014566369927310479401066 | 10145663699273104794010660031579343479018367561865332121096864429581857567285553764034037218042898161982033025934506915623157103920564087911118745331944733 | 2025-04-16T17:31:41 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -520.85418 | [
[
-0.050115,
-0.093621,
0.062252
],
[
0.015067,
-0.063046,
-0.070811
],
[
0.016842,
-0.014696,
-0.025585
],
[
0.030071,
0.017795,
0.000375
],
[
0.079359,
0.021855,
0.045899
],
[
-0.012818,
-0.022211,
-0.115567
],
[
0... | [
[
-0.013320254285912495,
-0.006621492201467031,
0.005805290053075277
],
[
-0.006621492201467031,
-0.03020334922615293,
0.005041641411523461
],
[
0.005805290053075277,
0.005041641411523461,
-0.026798293922527323
]
] | null | null | null | null | null | null | 0.228933 | 0.080702 | null | CO_1085015498628863558272442 | 10850154986288635582724427702783113024794242832621982086815115469464656686206079056593167916691326648325571482998750820525636283869408150528022301349089523 | 5917047542155969150769003674161127530961418298314104924176996491068226856673465490217937498883992315792992411300808429163319171509831910829305463301195526 | [
[
10.263,
0,
0
],
[
0,
10.263,
0
],
[
0,
0,
10.263
]
] | [
[
1.53878,
1.59194,
1.68291
],
[
1.84274,
1.52022,
5.16376
],
[
1.67309,
1.71801,
8.6037
],
[
1.39533,
5.20904,
1.46848
],
[
0.02884,
3.268,
6.75404
],
[
5.27677,
1.62498,
1.76233
],
[
3.4997,
-0.04561,
3.458... | [
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_456"
] | 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_1051581836208228012435427 | 10515818362082280124354276015073949587796845278806358437132179639760517456656388647079572641470171193145635765157289094901177172710587206357201129258576239 | 2025-04-16T21:38:17 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -451.322084 | [
[
-0.867895,
0.383042,
0.310402
],
[
0.685975,
-0.446567,
-1.105959
],
[
-1.002742,
0.386991,
-1.565648
],
[
-0.096769,
0.44711,
2.957209
],
[
-1.585881,
-1.938347,
-3.173417
],
[
-0.104979,
3.77818,
-1.178538
],
[
0... | [
[
-0.11975914359815878,
0.017680634976345797,
0.008587817236485292
],
[
0.017680634976345797,
-0.14284941936409012,
-0.015009955636471613
],
[
0.008587817236485292,
-0.015009955636471613,
-0.10670515209155648
]
] | null | null | null | null | null | null | 4.042621 | 1.640708 | null | CO_6659837499852824844492885 | 665983749985282484449288544905137034043630984620190631211358564311447312975247944462244881928264255431122913252100881521157366636151443494473241740560226 | 3439855552761678350632178641236246105502660868751228740236382490213388110881765459957963824370625638338085006749967603206116525661043732332999689951637927 | [
[
10.7488,
0,
0
],
[
0,
10.7488,
0
],
[
0,
0,
10.7488
]
] | [
[
3.12453,
3.87014,
0.5716
],
[
7.03876,
2.92512,
1.23485
],
[
1.16395,
3.57054,
3.00814
],
[
6.79596,
3.55225,
3.2546
],
[
10.6783,
0.00604,
4.33177
],
[
7.64299,
0.45981,
5.47306
],
[
5.59909,
1.52079,
8.13... | [
true,
true,
true
] | Hf17Ta3Ti17Zr17 | Hf17Ta3Ti17Zr17 | A17B17C17D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.3148148148148148,
0.05555555555555555,
0.3148148148148148,
0.3148148148148148
] | [
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,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2772"
] | 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_1014637565565845951437025 | 10146375655658459514370254691304982266409231103956940238054234429370020935559333803098887623136418867116451881159472233790411845022249625670875507229967415 | 2025-04-16T15:14:08 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -521.267886 | [
[
-0.027505,
0.044089,
-0.02387
],
[
0.0614,
0.028629,
0.095799
],
[
-0.042083,
-0.02593,
-0.042791
],
[
-0.053395,
0.108536,
-0.021553
],
[
0.002021,
-0.082204,
0.002733
],
[
0.008047,
0.039482,
-0.023524
],
[
-0.00... | [
[
-0.1105785078248971,
-0.010115613840318996,
-0.00007240150586024578
],
[
-0.010115613840318996,
-0.10728617417608494,
0.009320570407863986
],
[
-0.00007240150586024578,
0.009320570407863986,
-0.10587727832109932
]
] | null | null | null | null | null | null | 0.179659 | 0.075287 | null | CO_2456878314328386291351218 | 245687831432838629135121852820607448585943268319208936827970597005928423069219034061983286018363912096704196406394879809720904737634599094432432460609619 | 7595445359921313331474483604151116598353852451418587403256381126546189944570768172279372770953292399843883848920731082144013428343990410359308467854458702 | [
[
10.3233,
0,
0
],
[
0,
10.3233,
0
],
[
0,
0,
10.3233
]
] | [
[
1.64365,
1.53594,
1.57705
],
[
1.75795,
1.68819,
5.37565
],
[
1.72666,
1.7239,
8.66975
],
[
1.70776,
5.3554,
1.48604
],
[
-0.18443,
3.47584,
6.74845
],
[
5.20085,
1.53976,
1.67078
],
[
3.44066,
-0.16746,
3.... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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_1863"
] | 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_1014609868756954365529355 | 1014609868756954365529355659090433238489979829122072309321811160988117303220487568129046926971877895817981570625233300493190243488377393722215381159686851 | 2025-04-17T18:48:22 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -494.114022 | [
[
-0.129912,
-0.223053,
-0.819223
],
[
-0.107014,
-0.167085,
-0.908182
],
[
0.169708,
0.329643,
0.199793
],
[
-0.484419,
0.192812,
-0.226577
],
[
0.404573,
0.236721,
0.626438
],
[
0.085679,
-6.572217,
-0.861126
],
[
... | [
[
-0.005442471127587683,
0.03950419646517913,
0.0014894737378007806
],
[
0.03950419646517913,
0.16217082225944812,
0.04226331798936708
],
[
0.0014894737378007806,
0.04226331798936708,
0.03481201714961387
]
] | null | null | null | null | null | null | 6.628945 | 2.1944 | null | CO_3213197991747080332233172 | 3213197991747080332233172703540054278869140794323464638639548073527561143445897036256008997514716000425997803315778697519506648168893175361952428245306997 | 5245718186798975534138035880610346408601098509412371496934149105320798416556168093447046857059410364876960754532947308753761128026130008050309851360382202 | [
[
10.4701,
0,
0
],
[
0,
10.4701,
0
],
[
0,
0,
10.4701
]
] | [
[
5.14072,
0.72865,
1.68235
],
[
2.6086,
1.74187,
1.27696
],
[
0.11104,
3.03659,
2.29858
],
[
3.75298,
4.05304,
8.84946
],
[
4.66214,
1.47766,
8.90516
],
[
9.80953,
2.47795,
10.1045
],
[
2.75562,
9.29294,
0.8... | [
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_3003"
] | 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_1014619203801533458374522 | 10146192038015334583745226039351899566564884092259974664465625726681671978244280718076660776084530944027158789541077432499131462042441763520167702361452353 | 2025-04-16T17:26:47 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -484.229449 | [
[
-0.005956,
0.00714,
-0.031861
],
[
0.02281,
0.046815,
0.028724
],
[
0.03187,
0.016392,
-0.024669
],
[
-0.037774,
0.027628,
-0.021095
],
[
-0.024858,
-0.008057,
-0.018986
],
[
0.008483,
-0.050874,
-0.033642
],
[
0.0... | [
[
-0.2642312929198873,
0.025828550649638838,
0.006267099313299379
],
[
0.025828550649638838,
-0.2836921311291175,
-0.0014434738155430212
],
[
0.006267099313299379,
-0.0014434738155430212,
-0.2662461144808137
]
] | null | null | null | null | null | null | 0.116707 | 0.054304 | null | CO_1044780627301234951905642 | 10447806273012349519056429041577149122419446214363139419417256245145879330158232622172798347942371491942594220212553326970796646878775880707965890508835434 | 154409871111439719714503428134359237097772387664381968072057015282680781649978759710811551540663372804882274590741402317462552146953966395982031489551577 | [
[
10.59447,
0,
0
],
[
0,
10.59447,
0
],
[
0,
0,
10.59447
]
] | [
[
0.10371,
0.06059,
6.79086
],
[
1.66755,
1.59876,
9.09786
],
[
1.67506,
5.08231,
1.82175
],
[
2.09269,
4.98606,
5.20291
],
[
0.02396,
3.50683,
7.09423
],
[
2.05158,
9.10058,
2.00209
],
[
-0.15292,
6.78368,
6... | [
true,
true,
true
] | Hf16Ta6Ti16Zr16 | Hf8Ta3Ti8Zr8 | A8B8C8D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2962962962962963,
0.1111111111111111,
0.2962962962962963,
0.2962962962962963
] | [
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,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
73,
73,
73,
73,
73,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_2744"
] | 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_4487728638487462984468986 | 4487728638487462984468986874063247699378896629263844744470338518814644610758046609483038215873599909443711250993682484633980633374270002553490741325726680 | 2025-04-17T17:45:49 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -468.09662 | [
[
0.010963,
0.008205,
-0.009492
],
[
0.016878,
0.011007,
-0.00341
],
[
0.017849,
0.001389,
-0.032078
],
[
0.020373,
0.02016,
-0.001398
],
[
-0.068787,
-0.051192,
-0.02225
],
[
-0.028514,
-0.041869,
-0.039385
],
[
-0.... | [
[
0.1967934096070914,
-0.032505467452143715,
0.03264153235108797
],
[
-0.032505467452143715,
0.1774688859571705,
-0.03217735131739603
],
[
0.03264153235108797,
-0.03217735131739603,
0.19569178324637304
]
] | null | null | null | null | null | null | 0.101149 | 0.045302 | null | CO_8138365812004307665397499 | 8138365812004307665397499625496071643982940016226019278309559665284954634472928146433167647234208964311764082241952562345159749206718643698088780772513792 | 2506951038387512749173408749695613937757265276245641789813843047474527435537329421449718029151504562195867839321124469470207646057776611362745930966549034 | [
[
10.28001,
0,
0
],
[
0,
10.28001,
0
],
[
0,
0,
10.28001
]
] | [
[
1.5574,
1.68952,
1.50178
],
[
2.06099,
1.34361,
5.41199
],
[
-0.26828,
0.16293,
6.86088
],
[
-0.27651,
3.68865,
-0.25564
],
[
0.06798,
3.40758,
6.89039
],
[
0.32032,
6.63527,
7.21414
],
[
5.37853,
1.39296,
... | [
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_2401"
] | 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_4477746364737502989401016 | 4477746364737502989401016353140091284859928498779924828266479316114088581483990100768575603669696809411048967151571767558510424222371605335535211267215760 | 2025-04-16T18:30:32 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -515.829058 | [
[
0.172645,
0.230542,
0.029249
],
[
-0.283791,
0.260501,
-0.549005
],
[
1.15419,
1.096745,
-0.345791
],
[
0.37198,
-0.110238,
-0.255835
],
[
0.089715,
-0.538504,
0.084435
],
[
1.023059,
-0.261997,
0.118022
],
[
-0.93... | [
[
-0.004623335469906764,
0.010277830662500702,
0.00013094686146103074
],
[
0.010277830662500702,
0.007142720628569542,
-0.01113816028041245
],
[
0.00013094686146103074,
-0.01113816028041245,
0.020198709418092143
]
] | null | null | null | null | null | null | 2.249769 | 0.987756 | null | CO_1783027326623418132298522 | 1783027326623418132298522759463038815305761545630873378728904622838699116317169521300406408445348110672631118678069576927121270574929046104465699044254490 | 8048873471989266978046942587648034755673999931906356537624148738843482532843838356707963310483263472414657542962022011442904041407799785683835856877546456 | [
[
10.2485,
0,
0
],
[
0,
10.2485,
0
],
[
0,
0,
10.2485
]
] | [
[
10.17598,
3.4856,
0.15893
],
[
1.85483,
8.4827,
1.87326
],
[
10.0214,
6.50995,
6.9282
],
[
1.60161,
8.58743,
8.34203
],
[
3.37818,
0.07981,
10.01079
],
[
3.03216,
10.18048,
3.50785
],
[
3.59418,
0.19593,
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_847"
] | 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_1051164407246883414088877 | 10511644072468834140888770799056571131673038893704910550981461881919721316401557645432627822633947632509452492336948409515683001221846151817958423460139405 | 2025-04-16T20:43:06 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -519.87648 | [
[
0.258889,
0.143499,
0.235201
],
[
0.040068,
0.036476,
-0.082586
],
[
0.054635,
-0.069249,
-0.064514
],
[
0.019951,
0.016653,
0.203301
],
[
0.130141,
-0.023352,
-0.069968
],
[
0.030547,
0.07088,
-0.172315
],
[
-0.13... | [
[
-0.03580117151588385,
0.006348613422483415,
-0.0014690640029591424
],
[
0.006348613422483415,
-0.044843994767646035,
-0.0003168190032298342
],
[
-0.0014690640029591424,
-0.0003168190032298342,
-0.046554293098320564
]
] | null | null | null | null | null | null | 0.590792 | 0.274989 | null | CO_5577734592989110459492933 | 5577734592989110459492933248874193474773555800245151905521188851963261295304966447659596181704420039281136056894802112965037743097127135325411577712310780 | 10448315332437578083841034698876021004120669821629562668726562275654008625384922717474545924594588159935609086070019025817997284786036268833816679565460 | [
[
10.2593,
0,
0
],
[
0,
10.2593,
0
],
[
0,
0,
10.2593
]
] | [
[
0.01133,
3.38605,
0.02388
],
[
1.83711,
8.4496,
1.84317
],
[
0.1432,
6.79694,
6.81559
],
[
1.79876,
8.55139,
8.54917
],
[
3.39845,
10.19987,
10.22227
],
[
3.41132,
0.00146,
3.31613
],
[
3.40912,
10.22062,
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_682"
] | 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_1050818869274423073288191 | 1050818869274423073288191524263838947191159898557194512048183556899719187424729690884571599813638304446783312001302633917929346604158031750872316822763434 | 2025-04-16T18:05:35 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -520.786597 | [
[
-0.036657,
-0.294743,
-0.009699
],
[
0.279895,
0.260298,
-0.118314
],
[
-0.11616,
0.038499,
0.03752
],
[
-0.145962,
0.092107,
0.280434
],
[
0.01603,
-0.227609,
-0.081066
],
[
-0.064987,
-0.111637,
-0.22174
],
[
-0.... | [
[
0.05262266276105182,
0.004917747455374678,
0.0023290191303233375
],
[
0.004917747455374678,
0.06555787834898857,
-0.0008654476553949725
],
[
0.0023290191303233375,
-0.0008654476553949725,
0.0494638349924423
]
] | null | null | null | null | null | null | 0.400118 | 0.215354 | null | CO_4631404479155630057500793 | 4631404479155630057500793892004387119373119082465123286150723658944200620011374518723533077070132378780228606234233324323628329344737473070974642469548606 | 7222341609632632689456348737926080961849473831299545126048912790644771809748183426387208073965431045252040795624522119002867453668328967000280527607552453 | [
[
10.2033,
0,
0
],
[
0,
10.2033,
0
],
[
0,
0,
10.2033
]
] | [
[
0.00162,
3.50835,
0.00334
],
[
1.6131,
8.37784,
1.73007
],
[
0.07183,
6.63485,
6.71769
],
[
1.55062,
8.52277,
8.50321
],
[
3.48117,
0.03063,
-0.04759
],
[
3.46021,
0.06479,
3.55414
],
[
3.38227,
-0.02193,
6... | [
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,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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_2022"
] | 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_1051817353954461738531835 | 10518173539544617385318354204169951320881575504485107112199301546786410151348403316635996109866374084575616388553834758192143920371441310104415176859525391 | 2025-04-16T15:23:12 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -519.778089 | [
[
-0.082322,
-0.28066,
-0.271886
],
[
-0.016059,
-0.132169,
0.063343
],
[
-0.018389,
0.072577,
0.176243
],
[
-0.275817,
0.075081,
-0.446834
],
[
-0.045437,
-0.109337,
-0.000803
],
[
0.216172,
-0.203196,
-0.12438
],
[
... | [
[
-0.03892785551249507,
-0.0057685275643238245,
-0.004240606130307603
],
[
-0.0057685275643238245,
-0.054695780017213945,
-0.0012908065023239164
],
[
-0.004240606130307603,
-0.0012908065023239164,
-0.045580430429409
]
] | null | null | null | null | null | null | 0.654385 | 0.285542 | null | CO_4184798659962808068737655 | 4184798659962808068737655064517030531799485634560050584280327536762799079081934593901070986603151663929721717294534772571387802574708997393496481681682991 | 13330074736070332392661996865931313087699142550406247550457858569685285757675515206257584680738496100619403167097587673691788934450028947095216145478411169 | [
[
10.2607,
0,
0
],
[
0,
10.2607,
0
],
[
0,
0,
10.2607
]
] | [
[
1.72611,
1.73687,
1.58227
],
[
1.75371,
1.69276,
5.1638
],
[
1.71769,
1.69221,
8.65278
],
[
1.55379,
5.1215,
1.61565
],
[
10.20646,
3.3654,
6.88333
],
[
5.16061,
1.64596,
1.67912
],
[
3.44654,
0.06863,
3.48... | [
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_613"
] | 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_1015273815833458301667308 | 10152738158334583016673082155778469373534292501778051745065979185711373216224676744924238984632932984410288450051591093668273109047487349210312576599985457 | 2025-04-17T17:35:57 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -893.66508 | [
[
-1.549288,
-2.998836,
1.646769
],
[
-5.847898,
-1.215828,
-5.023007
],
[
-0.53526,
2.49344,
1.463206
],
[
0.445764,
-0.119414,
-1.071465
],
[
-1.799136,
1.942328,
-2.552915
],
[
0.14734,
1.889275,
0.118615
],
[
-3.... | [
[
3.3063059535564534,
0.029100224903244327,
0.017035949498733317
],
[
0.029100224903244327,
3.027785224813586,
0.1390729318523832
],
[
0.017035949498733317,
0.1390729318523832,
3.0172136063165302
]
] | null | null | null | null | null | null | 13.066263 | 5.172874 | null | CO_1167025408520396500141572 | 11670254085203965001415729458841081449755181119868518523674864779308621393044517171704219577501686634091698923287598616320620246446405326573332833363589429 | 223798951779390007733556858966071011371416150279793535271897883025850875742131065477168273992251943086427571985913892642052354578497813787295766199750246 | [
[
13.904,
0,
0
],
[
-0.00141,
13.9015,
0
],
[
-0.000877,
0.001451,
13.9052
]
] | [
[
10.55831,
3.0693,
5.63279
],
[
6.07262,
7.84277,
6.60688
],
[
10.1943,
7.05214,
4.69361
],
[
5.57739,
9.41909,
5.04583
],
[
4.20934,
12.8022,
4.39027
],
[
9.64236,
5.09817,
5.66713
],
[
8.1813,
3.1379,
6.68... | [
true,
true,
true
] | Hf39Ta11Ti39Zr39 | Hf39Ta11Ti39Zr39 | A39B39C39D11 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.3046875,
0.0859375,
0.3046875,
0.3046875
] | [
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,
22,
22,
22,
22,
22,
22,
22,
22,
22,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 128 | 4 | 3 | [
1,
1,
1
] | [
"TiZrHfTa_APS2021_3681"
] | 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_1051672102419956594535854 | 10516721024199565945358542341179387858411326828287697213800479144229250400202995853564075844720487422461085771090372786399461929876858938785185594004226175 | 2025-04-16T18:57:08 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -473.678059 | [
[
-0.010387,
-0.023927,
0.000961
],
[
0.016112,
0.006088,
-0.001938
],
[
-0.008417,
0.027784,
-0.062246
],
[
-0.025813,
0.007357,
0.003551
],
[
0.006659,
0.000216,
-0.019356
],
[
-0.008675,
-0.020524,
0.026665
],
[
-... | [
[
0.4737769170673446,
0.0370378017189951,
-0.024100838508503093
],
[
0.0370378017189951,
0.4736225021315702,
-0.03227565508612869
],
[
-0.024100838508503093,
-0.03227565508612869,
0.4449820267905385
]
] | null | null | null | null | null | null | 0.076444 | 0.034228 | null | CO_8757095839599478120918865 | 8757095839599478120918865766990233082463605585526110078713783788415042459648153822832738246332340478362717655450239351890122271639601256481325701563502807 | 6695068929214625346174177916407496171186174952065625095052541448651263260259506995113093377156156631818563941126590169124642332898789064177777980432779747 | [
[
10.07724,
0,
0
],
[
0,
10.07724,
0
],
[
0,
0,
10.07724
]
] | [
[
1.21297,
1.35827,
2.09866
],
[
-0.30759,
-0.31516,
3.6699
],
[
1.45291,
1.46712,
5.01973
],
[
0.01048,
3.16555,
0.23782
],
[
-0.02864,
3.41326,
3.26317
],
[
1.45669,
5.21184,
4.65564
],
[
0.41309,
3.58089,
... | [
true,
true,
true
] | Hf17Ta3Ti17Zr17 | Hf17Ta3Ti17Zr17 | A17B17C17D3 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.3148148148148148,
0.05555555555555555,
0.3148148148148148,
0.3148148148148148
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
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_2752"
] | 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_1052051356114523023543529 | 10520513561145230235435293421511279016483153734179176493695648796409200854094167986989615652167120006659273941226820430523719718242415615048510072731316521 | 2025-04-16T18:35:01 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -467.598854 | [
[
-0.03761,
0.033615,
0.015565
],
[
-0.035535,
0.003005,
0.002046
],
[
0.0424,
0.037066,
0.00049
],
[
-0.039425,
-0.001603,
0.024014
],
[
0.017924,
0.009155,
-0.006024
],
[
-0.013978,
-0.055621,
0.011091
],
[
-0.0490... | [
[
-0.20379170171448802,
0.0009003376914086599,
0.007439629217687808
],
[
0.0009003376914086599,
-0.19617599952435905,
0.0036973451759907245
],
[
0.007439629217687808,
0.0036973451759907245,
-0.17958638034321764
]
] | null | null | null | null | null | null | 0.104036 | 0.055125 | null | CO_3449955498244284421972975 | 3449955498244284421972975419375800189847140447563229941395700722776124327599749713036867571472321078585478995514958991566654287727105083697670252630067052 | 7592495410443798721600915154970389187024864158379454331042935091608098365113645995026495194899929851415115704756787615431949910411858010725778594144275278 | [
[
10.58001,
0,
0
],
[
0,
10.58001,
0
],
[
0,
0,
10.58001
]
] | [
[
2.0957,
1.63815,
5.33997
],
[
-0.02332,
-0.04654,
6.94644
],
[
-0.07682,
3.55344,
0.16852
],
[
1.88434,
5.34715,
8.77344
],
[
1.33224,
8.83535,
1.43823
],
[
0.20967,
6.86983,
3.46815
],
[
1.78362,
8.738,
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_2646"
] | 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_4532937433289856793459328 | 4532937433289856793459328486848086178087494074420591951470380410385387086169129295334165132836288538278187549291651373859636648301354868214750983312037349 | 2025-04-16T18:52:13 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.603775 | [
[
0.857688,
-0.466012,
0.559897
],
[
-0.227741,
0.250419,
0.208525
],
[
-0.772458,
-0.07146,
0.5945
],
[
-0.308059,
-0.155288,
-0.155539
],
[
0.351843,
-1.759491,
-1.005265
],
[
1.465271,
-1.069334,
-0.212108
],
[
-0... | [
[
0.051158779210667166,
-0.0037391632871341418,
-0.014650070220273183
],
[
-0.0037391632871341418,
0.1046872721911584,
0.00043209967678489795
],
[
-0.014650070220273183,
0.00043209967678489795,
0.06431731599512802
]
] | null | null | null | null | null | null | 2.709038 | 1.295574 | null | CO_1215845528348823613349443 | 12158455283488236133494438839839134633632997844962315009166556052533474597059894566047700053810092636150416985107156880330757801779915671038254051132227681 | 5206039764779158342979208415459322526433323034630336925892124346212090386716450004794625085072804361322330356724179554958810149099836763418338886773443041 | [
[
10.2196,
0,
0
],
[
0,
10.3228,
0
],
[
0,
0,
10.3228
]
] | [
[
1.49913,
2.05777,
1.96326
],
[
6.77888,
0.09512,
0.16023
],
[
7.09867,
3.29191,
10.1059
],
[
10.20469,
0.07898,
3.5093
],
[
10.17159,
3.7326,
3.58525
],
[
10.07318,
3.61155,
7.07027
],
[
8.53479,
1.39272,
8... | [
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_2189"
] | 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_4551486379642432093316877 | 4551486379642432093316877201138365764935740297163254025951783238147906397223226731144827735056402936807055888145371188481539903169246934197507460921972411 | 2025-04-16T16:51:20 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -469.21467 | [
[
0.046936,
-0.745777,
-0.38773
],
[
0.995215,
0.496715,
-0.708847
],
[
-0.363201,
0.043299,
1.022762
],
[
-0.889947,
-0.825808,
0.156228
],
[
0.579189,
0.651433,
-0.089106
],
[
-0.664024,
-0.193774,
2.602204
],
[
2.... | [
[
-0.0415745050422346,
0.04989106629210901,
-0.012992512641712367
],
[
0.04989106629210901,
0.011672183801223023,
-0.009043572232857287
],
[
-0.012992512641712367,
-0.009043572232857287,
-0.004090685081103887
]
] | null | null | null | null | null | null | 5.784407 | 1.916948 | null | CO_5248495332805596611834531 | 5248495332805596611834531147235071084489165878947778128885146537430745638293445737565700874210288468830047079527352913221751773787576830019739428998735663 | 4344457489015697883607871916297949461474095282507441648732341831628954144297720312013164154713019578444182816235954957082199308374842207277108352962463505 | [
[
10.6102,
0,
0
],
[
0,
10.6102,
0
],
[
0,
0,
10.6102
]
] | [
[
4.84574,
1.37474,
5.20213
],
[
1.25264,
3.73833,
5.14007
],
[
0.54271,
2.93664,
7.23558
],
[
3.43357,
3.98081,
6.96158
],
[
5.7847,
4.09334,
6.12832
],
[
5.84302,
2.13291,
7.53022
],
[
2.82756,
7.4086,
0.14... | [
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_2811"
] | 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_4525990595766123125996020 | 4525990595766123125996020060542047079144603269713855194906082519998445548119113784442418886629070834302660193716042937632459812153363334046866219334129695 | 2025-04-16T16:30:10 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -515.576084 | [
[
-0.167697,
-1.272761,
0.635024
],
[
0.019419,
-0.040794,
0.470847
],
[
-0.59748,
-0.662526,
0.124823
],
[
1.354652,
-0.328469,
0.324117
],
[
0.546281,
-0.115418,
-1.433993
],
[
0.803052,
-0.666274,
-0.263401
],
[
-... | [
[
0.023790136184216625,
-0.002444174973695884,
-0.00899108114110861
],
[
-0.002444174973695884,
0.008808516999176525,
0.007059334066647741
],
[
-0.00899108114110861,
0.007059334066647741,
0.04584556973707652
]
] | null | null | null | null | null | null | 2.28408 | 1.106868 | null | CO_2275614943674360091322832 | 2275614943674360091322832070968920247173448349880437108863794934944217228652851364539354694553769506435287181778346912384002057103242078559156706645613306 | 11775486704837835082246530065032881676339598566872996504476452461678722375608343366066869628500266952647456157634538770818666071726330172060286882534863809 | [
[
10.2484,
0,
0
],
[
0,
10.2484,
0
],
[
0,
0,
10.2484
]
] | [
[
1.70796,
1.9109,
1.41637
],
[
1.7605,
1.74099,
5.12579
],
[
1.79931,
1.72408,
8.74066
],
[
1.30914,
5.12053,
1.56149
],
[
10.14128,
3.34764,
7.07555
],
[
5.07091,
1.72549,
1.68924
],
[
3.46313,
0.17832,
3.5... | [
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_815"
] | 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_1053894245349177747333726 | 10538942453491777473337265015111138990874152946610962252352201430672730609292248319334070447540570436001281864467553442039160554853424327090535636663172748 | 2025-04-16T17:57:37 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -948.175753 | [
[
-3.975423,
3.067048,
-2.882344
],
[
-6.161546,
-6.365789,
2.568664
],
[
-0.586001,
3.366789,
5.857239
],
[
-2.685118,
0.238392,
-3.65422
],
[
-0.307895,
1.936557,
1.033072
],
[
-5.875571,
-0.887359,
-2.958803
],
[
... | [
[
2.549193607606535,
0.2487406786656314,
0.11784999078673362
],
[
0.2487406786656314,
2.6790957652700755,
0.31014458303097964
],
[
0.11784999078673362,
0.31014458303097964,
2.8791338858113487
]
] | null | null | null | null | null | null | 19.591263 | 5.566055 | null | CO_4257569647324241349655625 | 4257569647324241349655625062600538644057465986800770394418926740675837818800233522721803179540742147575983886757804486516600312838371991993370289873578666 | 308331979515733206136527350789934557199754735328434982003844262761926524966849283229121952320720555953783943397853071762825075918522326784973864720511403 | [
[
13.8521,
0,
0
],
[
0.000182,
13.8525,
0
],
[
0.00008,
0.000177,
13.8529
]
] | [
[
5.76693,
5.67813,
6.20739
],
[
5.90139,
9.67341,
6.21027
],
[
7.54782,
10.6944,
7.28576
],
[
2.6799,
5.47532,
9.24816
],
[
12.0036,
5.86149,
8.20593
],
[
6.08379,
8.94114,
9.15255
],
[
6.86217,
9.63271,
10.... | [
true,
true,
true
] | Hf36Ta20Ti36Zr36 | Hf9Ta5Ti9Zr9 | A9B9C9D5 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.28125,
0.15625,
0.28125,
0.28125
] | [
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,
22,
22,
22,
22,
22,
22,
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_3629"
] | 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_1053442971915624190913314 | 10534429719156241909133140706904384779598061017279354677733911908844456558898803774847151250567794151828570521643387733551805877935139023463881832429530893 | 2025-04-16T21:51:46 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -512.528144 | [
[
-0.035573,
0.705486,
-0.886629
],
[
-0.364027,
-0.752486,
-0.490351
],
[
-0.324067,
-0.017623,
-0.131954
],
[
0.853035,
-0.920681,
-1.3453
],
[
0.593967,
0.178048,
0.607087
],
[
0.499777,
0.734443,
0.790579
],
[
-0... | [
[
-0.10505627021068062,
0.024347190873701706,
-0.0038631820734654427
],
[
0.024347190873701706,
-0.15684506735251444,
0.001068047041621143
],
[
-0.0038631820734654427,
0.001068047041621143,
-0.11968973801667897
]
] | null | null | null | null | null | null | 2.515158 | 1.26998 | null | CO_1258875069480511007489906 | 12588750694805110074899069719116772288320633184144621446400672151952327103072939266166015294569811336153396797149113046046822061073818522010921848847385377 | 2095255685226184964567208798249486057806648152488481066433068526962183583499783966977858820642493497547394651908651236258319447729958622387366505703986431 | [
[
10.4127,
0,
0
],
[
0,
10.4127,
0
],
[
0,
0,
10.4127
]
] | [
[
0.12738,
3.27476,
0.31312
],
[
1.6828,
8.50715,
1.90218
],
[
10.35349,
6.65144,
6.79461
],
[
2.00496,
9.07691,
8.7329
],
[
3.74129,
0.21028,
9.90493
],
[
2.9692,
10.25111,
3.50139
],
[
3.75074,
0.10539,
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_498"
] | 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_1052833326297536020508992 | 10528333262975360205089928365437093136339141223962459710777703979962450634774698329721891427347407729764794319747694904250980727032254663128536257897883034 | 2025-04-16T17:48:04 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -473.583954 | [
[
-0.026485,
0.048956,
-0.016396
],
[
0.095894,
-0.066904,
-0.133286
],
[
0.021638,
0.020017,
-0.048558
],
[
-0.157368,
0.033205,
0.159555
],
[
-0.138124,
-0.080035,
0.028079
],
[
0.250914,
-0.002714,
-0.107246
],
[
... | [
[
0.44710114396895834,
-0.0002715056469759217,
-0.0296491032157745
],
[
-0.0002715056469759217,
0.4669437128763276,
0.021980223367892997
],
[
-0.0296491032157745,
0.021980223367892997,
0.41112508536736725
]
] | null | null | null | null | null | null | 0.41725 | 0.185402 | null | CO_9732169102950223261438359 | 9732169102950223261438359241319718090803850177184311976039853995350016497337850555722508451525829385074041630518796674415496371808438756241623058088011979 | 5566954086117944104290274312948643200954879615837956159868014339463491050104207754130357459537942426874135112556741365074448699908212244192696119556781206 | [
[
10.07724,
0,
0
],
[
0,
10.07724,
0
],
[
0,
0,
10.07724
]
] | [
[
0.21842,
-0.32859,
3.16701
],
[
1.82808,
1.44978,
8.36409
],
[
-0.30228,
3.53255,
3.46158
],
[
5.06578,
1.77597,
8.26358
],
[
3.46931,
3.41083,
-0.03177
],
[
3.36674,
6.47596,
-0.15614
],
[
5.00694,
8.42716,
... | [
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_2714"
] | 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_1053205635918965403615040 | 10532056359189654036150404068579778644303356676237215949056285288103561382481448918843614839564491648809508215622069236356897054137614963377803758193761796 | 2025-04-16T15:14:03 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -493.897857 | [
[
-6.02309,
1.563503,
2.080902
],
[
0.581677,
0.606186,
1.129452
],
[
-1.17442,
0.635244,
-1.096624
],
[
0.589851,
0.183176,
-0.250494
],
[
3.296082,
-2.941044,
-2.230187
],
[
1.364381,
2.718517,
2.106463
],
[
0.9440... | [
[
0.03738795038095715,
-0.023150755989361144,
-0.02666304041976943
],
[
-0.023150755989361144,
-0.017846721534185553,
0.0030956012811643196
],
[
-0.02666304041976943,
0.0030956012811643196,
0.09416177844654267
]
] | null | null | null | null | null | null | 6.561426 | 2.020862 | null | CO_1151963172640967374457787 | 11519631726409673744577872157387897020771654773110836409532531353051254409560802498730075716883752405731735886025418294106200092635089046649611048350560574 | 1691524682341599019870209923306324059580185599513442049919012337242023213166810450586779652226703955682637976269761433481699241731792999387194742638966538 | [
[
10.5369,
0,
0
],
[
0,
10.5369,
0
],
[
0,
0,
10.5369
]
] | [
[
1.30065,
0.27579,
3.30066
],
[
8.08763,
5.12796,
6.02954
],
[
0.61538,
4.27872,
6.809
],
[
0.51501,
5.65107,
1.78423
],
[
1.6313,
8.77662,
1.64667
],
[
6.23837,
6.32288,
3.0879
],
[
1.11202,
7.72253,
3.6468... | [
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_3238",
"TiZrHfTa_APS2021_2878"
] | 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_4569935663679473495031277 | 4569935663679473495031277632140058582253988123623307874728475172742421820191493896222519861284366768142654331905254296792179479412248411554076399404484651 | 2025-04-16T16:29:44 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -513.91683 | [
[
0.604497,
-0.187594,
0.325402
],
[
-0.829923,
1.011836,
-0.719448
],
[
-0.671603,
0.357668,
0.020875
],
[
0.656695,
0.08353,
0.506047
],
[
-0.526331,
-0.317833,
-0.1983
],
[
0.470434,
0.301755,
-0.620479
],
[
0.158... | [
[
-0.055286601271070046,
0.02413204605413251,
-0.01530255758429302
],
[
0.02413204605413251,
-0.08711523947360299,
0.022929993811578654
],
[
-0.01530255758429302,
0.022929993811578654,
-0.029441510622247626
]
] | null | null | null | null | null | null | 2.274786 | 1.112808 | null | CO_9840561095567837709861950 | 9840561095567837709861950562312143814571093594184497955759574416845160969998175066035186427593363055333721410416580557922100866472124430384358702032244825 | 9953542584365740647227959370503589178207065191019016743903980858440212274525936778538301236039231478128449066514178634430162345084558063299091911432292273 | [
[
10.3422,
0,
0
],
[
0,
10.3422,
0
],
[
0,
0,
10.3422
]
] | [
[
0.08927,
3.41187,
10.09592
],
[
3.5848,
10.19841,
0.11806
],
[
3.621,
10.06156,
3.22786
],
[
3.31415,
0.00115,
6.91541
],
[
4.9901,
1.40464,
8.46652
],
[
1.67544,
8.38048,
1.72142
],
[
4.84343,
5.00625,
1.8... | [
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_1754"
] | 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_4569170257574666907320113 | 4569170257574666907320113711594999607252121216366388633160287115666074237784370217102335155787402184570463919871857444186324744653753200613553900651576423 | 2025-04-16T21:38:17 | DS_ngso7es93qnj_0 | 1 | VASP | DFT-PBE | -521.236396 | [
[
-0.001579,
-0.04598,
0.00891
],
[
-0.065186,
0.053424,
0.071056
],
[
-0.031224,
0.019799,
-0.030028
],
[
0.079133,
0.055954,
-0.015034
],
[
0.015205,
0.045623,
0.02642
],
[
0.018678,
-0.061444,
-0.059745
],
[
0.044... | [
[
-0.029000797662869005,
0.004947207378448846,
-0.007979956662715521
],
[
0.004947207378448846,
-0.016512661373619265,
0.00021115025372863062
],
[
-0.007979956662715521,
0.00021115025372863062,
-0.031069296202277975
]
] | null | null | null | null | null | null | 0.275288 | 0.075635 | null | CO_4496252382640476846117987 | 4496252382640476846117987208029572645535810995953345927898162509849289018594228942661047903107848831072316146314967936781790520989527661274599386697750459 | 6328743050949902584283676302037186658808561685891998583012611969467504100176530943311993996124911900821537674008657512735251491168524093101607375743232993 | [
[
10.2633,
0,
0
],
[
0,
10.2633,
0
],
[
0,
0,
10.2633
]
] | [
[
-0.04805,
3.46823,
0.00965
],
[
1.68289,
8.47656,
1.72309
],
[
0.07499,
6.6893,
6.87207
],
[
1.44942,
8.68322,
8.67406
],
[
3.57906,
-0.06069,
-0.07267
],
[
3.38762,
0.03827,
3.56516
],
[
3.37741,
-0.08438,
... | [
true,
true,
true
] | Hf12Ta18Ti12Zr12 | Hf2Ta3Ti2Zr2 | A3B2C2D2 | [
"Hf",
"Ta",
"Ti",
"Zr"
] | [
0.2222222222222222,
0.3333333333333333,
0.2222222222222222,
0.2222222222222222
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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_1990"
] | 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"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.