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_1000848104499907951655764 | 1000848104499907951655764693848094728562680545207108749694739882767195638505573907689282675776181259033186153159852530649476150362944739275791537558449093 | 2025-04-16T16:44:56 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -305.340351 | [
[
0.179104,
-0.871609,
0.379795
],
[
0.313443,
0.551827,
0.753637
],
[
-0.791861,
-0.068258,
-0.001683
],
[
-1.144214,
-0.528216,
-0.288647
],
[
0.094229,
0.185716,
0.165786
],
[
-0.417022,
0.720257,
0.080511
],
[
0.... | [
[
0.00008143603398939142,
-0.0000020440247275422708,
-0.0000011112479242804734
],
[
-0.0000020440247275422708,
0.00008455707951639654,
0.000001880625851677182
],
[
-0.0000011112479242804734,
0.000001880625851677182,
0.00008109934130287446
]
] | false | null | null | null | null | null | 2.250841 | 0.710224 | null | CO_6880277464968244583489880 | 6880277464968244583489880194613243512246886181628743357273639713756921722336676368462156927939003833510719614110901492146457453153491145850323092429280458 | 3217175977684286910150965524440129378840734507035194257611006685444401957565917476491182361718910683840931759949000068586671578538763691852290910669478041 | [
[
8.620844294,
0,
0
],
[
0,
8.620844294,
0
],
[
0,
0,
12.931266441
]
] | [
[
6.38395,
4.36529,
2.22479
],
[
4.30905,
6.25784,
10.82973
],
[
4.37677,
8.60765,
4.32096
],
[
2.17039,
4.31481,
6.44565
],
[
2.24072,
6.42889,
4.29743
],
[
2.10203,
2.31098,
8.6138
],
[
4.22487,
2.13503,
10... | [
true,
true,
true
] | Ag9Cr2Cu9Fe4NbPd9Ta5VZr8 | Ag9Cr2Cu9Fe4NbPd9Ta5VZr8 | A9B9C9D8E5F4G2HI | [
"Ag",
"Cr",
"Cu",
"Fe",
"Nb",
"Pd",
"Ta",
"V",
"Zr"
] | [
0.1875,
0.041666666666666664,
0.1875,
0.08333333333333333,
0.020833333333333332,
0.1875,
0.10416666666666667,
0.020833333333333332,
0.16666666666666666
] | [
23,
24,
24,
26,
26,
26,
26,
29,
29,
29,
29,
29,
29,
29,
29,
29,
40,
40,
40,
40,
40,
40,
40,
40,
41,
46,
46,
46,
46,
46,
46,
46,
46,
46,
47,
47,
47,
47,
47,
47,
47,
47,
47,
73,
73,
73,
73,
73
] | 48 | 9 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__55",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__55",
"fcc_class_4__13728"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/4558/MD_2954547194540108371744558.json | null | {"class": 4, "crystal": "fcc", "hea25s_name": 49, "hash": "2954547194540108371744558850816481219784116312845329662217507785016422127384471910782543077607035586283787325209236764256930406550731856448090336400096668", "id": "MD_2954547194540108371744558"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000891584109976490850266 | 10008915841099764908502669960469324337613355174080640020756714818117088717027390987230597097181494489945378554898920942986739128092985830016760696211263046 | 2025-04-16T16:55:31 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -421.661633 | [
[
-0.724099,
-1.464771,
0.149314
],
[
-2.73503,
-0.626187,
-1.220496
],
[
-2.135477,
-1.952836,
-0.716536
],
[
0.33734,
-0.858531,
-0.868282
],
[
-2.199046,
0.208843,
0.19347
],
[
1.850265,
1.56373,
0.100516
],
[
-1.... | [
[
-0.00012632532112593663,
0.000005178027165217024,
-0.000001113339884902721
],
[
0.000005178027165217024,
-0.0001296600115401769,
-8.047386845068413e-7
],
[
-0.000001113339884902721,
-8.047386845068413e-7,
-0.00012304985618160323
]
] | false | null | null | null | null | null | 4.314557 | 2.024877 | null | CO_2526305913734923582519176 | 2526305913734923582519176057956731678890863911079073619737382139409914164944672850282344505498700405878074622907863104798729402962912259958182485131058938 | 4391568209595255631913528343784343483502997376650237941277288742948554086219825188022990325634176966860209149694168221289707761888461712796081878944772751 | [
[
7.34543296,
0,
0
],
[
0,
7.34543296,
0
],
[
0,
0,
11.018149439
]
] | [
[
3.81737,
3.79394,
7.41742
],
[
2.01592,
5.52079,
3.68577
],
[
0.11462,
0.13615,
3.54583
],
[
3.68416,
5.55602,
1.91985
],
[
7.34449,
1.83526,
5.56605
],
[
3.64764,
1.72691,
1.81522
],
[
1.81199,
1.91084,
0.... | [
true,
true,
true
] | Mn18Nb8Ti22 | Mn9Nb4Ti11 | A11B9C4 | [
"Mn",
"Nb",
"Ti"
] | [
0.375,
0.16666666666666666,
0.4583333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
41,
41,
41,
41,
41,
41,
41,
41
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1216",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1216",
"fcc_class_2__1702"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1159/MD_1026907777208242931691159.json | null | {"class": 2, "crystal": "fcc", "hea25s_name": 1211, "hash": "1026907777208242931691159567121708203131630980141439117027924711058345729185157599253070870006698757988434100112655700900457936588105312453875831249034878", "id": "MD_1026907777208242931691159"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000998413674955078190047 | 10009984136749550781900478231574265010954796193733661842596252739065170866677472618232332126451169603447898396626509674084769707570626568750216348925213148 | 2025-04-16T16:55:35 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -289.374593 | [
[
0.686659,
-1.415129,
0.91174
],
[
0.245057,
0.78146,
-0.364643
],
[
-0.008466,
0.063515,
0.294301
],
[
0.1116,
0.145297,
-0.230404
],
[
-0.026196,
0.531071,
0.208646
],
[
-0.278172,
0.727225,
-0.205843
],
[
0.72389... | [
[
0.00006882620568779676,
-6.867980740067561e-7,
-0.0000011299548049285795
],
[
-6.867980740067561e-7,
0.00007472443996667863,
-0.0000022773153455372373
],
[
-0.0000011299548049285795,
-0.0000022773153455372373,
0.00007064887994502972
]
] | false | null | null | null | null | null | 2.595851 | 0.924564 | null | CO_1748299454101272091929329 | 1748299454101272091929329053425530920363357396433159009136322442150092382846177953686135676796270736992144918376962782900170722391508629315324690805219822 | 10388777814168526554751060971601274752186769329929864426947786629859150236406112488921597327572558506628062806696332390446034405832898715593848744343277360 | [
[
9.642000308,
0,
0
],
[
0,
9.642000308,
0
],
[
0,
0,
6.428000206
]
] | [
[
0,
6.428,
3.214
],
[
8.035,
1.607,
4.821
],
[
3.214,
0,
3.214
],
[
4.821,
8.035,
4.821
],
[
8.035,
4.821,
1.607
],
[
8.035,
1.607,
1.607
],
[
0,
0,
0
],
[
3.214,
6.428,
3.214
],
[
6.... | [
true,
true,
true
] | Ir9Ni3Pd4Ru7V2Zn4Zr7 | Ir9Ni3Pd4Ru7V2Zn4Zr7 | A9B7C7D4E4F3G2 | [
"Ir",
"Ni",
"Pd",
"Ru",
"V",
"Zn",
"Zr"
] | [
0.25,
0.08333333333333333,
0.1111111111111111,
0.19444444444444445,
0.05555555555555555,
0.1111111111111111,
0.19444444444444445
] | [
23,
23,
28,
28,
28,
30,
30,
30,
30,
40,
40,
40,
40,
40,
40,
40,
44,
44,
44,
44,
44,
44,
44,
46,
46,
46,
46,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1571",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1571",
"bcc_class_1__19180"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8461/MD_7386996339354142297728461.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 1571, "hash": "7386996339354142297728461802781588343006109547911946255936659837122563156945262638821093132959817901900602496039566793809969003748871476323506478828770474", "id": "MD_7386996339354142297728461"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001108151274743415449754 | 10011081512747434154497544762917441803795604348862542971637786001824343261519147234132352995090233777780656782837720669130893429538267403781065928847472532 | 2025-04-16T16:31:52 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -322.651971 | [
[
1.03525521,
1.77831268,
0.87980907
],
[
0.71696273,
-1.68098171,
-2.44452312
],
[
-0.93929223,
0.25855144,
1.35883331
],
[
1.19340541,
1.92012403,
1.2020058
],
[
-1.44470396,
-0.45815863,
-0.65418626
],
[
-0.96142991,
0.015898... | [
[
0.000021885956519991083,
-0.000012310735806294836,
0.000005331674407545764
],
[
-0.000012310735806294836,
0.000030009466337188978,
-0.0000027153259390324916
],
[
0.000005331674407545764,
-0.0000027153259390324916,
0.00002602251888082654
]
] | false | null | null | null | null | null | 5.962309 | 1.812165 | null | CO_4504510794307799364549385 | 4504510794307799364549385696594905586997138430435625832921552995668887073839238591612617124407248214420106989168857539766370015800227089443010691887553736 | 6855515583141009026720344079476712497798126862070187024053299648968443335818942314251711357905482411639796442017864359385613318767412684213454557711284018 | [
[
7.27481795,
0,
0
],
[
0,
7.27481795,
0
],
[
0,
0,
10.91222693
]
] | [
[
5.1834303,
6.66060223,
4.87456303
],
[
3.54451355,
2.53753892,
9.18553583
],
[
6.12621608,
5.74142979,
6.70788939
],
[
4.93890002,
6.77265327,
1.71173786
],
[
5.3744537,
5.13805959,
3.59550151
],
[
5.09742827,
1.3506897,
1... | [
true,
true,
true
] | CuFe24Ni23 | CuFe24Ni23 | A24B23C | [
"Cu",
"Fe",
"Ni"
] | [
0.020833333333333332,
0.5,
0.4791666666666667
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
29
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_B_bulk_md__bulk_md_train_step_2.xyz__89",
"data__dataset_B_bulk_md__bulk_md_train_step_3.xyz__89",
"data__dataset_B_bulk_md__bulk_md_train_step_1.xyz__89",
"data__dataset_B_bulk_md__bulk_md_train_step_4.xyz__89",
"data__dataset_B_bulk_md__bulk_md_train_step_5.xyz__89",
"data__data__dataset_... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001150095904894621971486 | 10011500959048946219714860366170298936828067810370107708035717452902482312258212934130711460870089945232334030545234310629124268680769549243128968098670229 | 2025-04-16T16:30:40 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -394.303851 | [
[
-0.384322,
-0.918539,
-0.297404
],
[
-0.145918,
-0.044861,
0.099698
],
[
1.380552,
0.554121,
0.395677
],
[
-0.560616,
0.260127,
-1.522985
],
[
-0.593895,
-0.186813,
0.309717
],
[
-0.00004,
-0.041125,
0.844713
],
[
... | [
[
0.000054023648150517484,
6.811571820495595e-7,
0.000001710421286413458
],
[
6.811571820495595e-7,
0.000054106072178162766,
9.8506023624352e-7
],
[
0.000001710421286413458,
9.8506023624352e-7,
0.00005133090916096677
]
] | false | null | null | null | null | null | 3.91649 | 1.498365 | null | CO_1016069752816617190477100 | 10160697528166171904771009762639230768595898071859753771021489866847881967629774129943414488312329498165986326875891789667054863729296900265615540279711722 | 10819746014355060020240085178912663808180100788834447945686885322654276256318427136195988947115738438188670613588878267604397112768053695104193519544754623 | [
[
8.549077578,
0,
0
],
[
0,
8.549077578,
0
],
[
0,
0,
12.823616367
]
] | [
[
0.03304,
4.17594,
12.7308
],
[
0.10328,
2.18415,
10.71436
],
[
2.06541,
6.4622,
4.29989
],
[
0.03003,
8.53512,
12.74046
],
[
2.06458,
2.21802,
8.78106
],
[
0.05089,
0.01923,
4.22837
],
[
2.15775,
2.23147,
0... | [
true,
true,
true
] | AgAu5Co5Cr4Hf3Lu2Nb7Ni4Ta5W5Y7 | AgAu5Co5Cr4Hf3Lu2Nb7Ni4Ta5W5Y7 | A7B7C5D5E5F5G4H4I3J2K | [
"Ag",
"Au",
"Co",
"Cr",
"Hf",
"Lu",
"Nb",
"Ni",
"Ta",
"W",
"Y"
] | [
0.020833333333333332,
0.10416666666666667,
0.10416666666666667,
0.08333333333333333,
0.0625,
0.041666666666666664,
0.14583333333333334,
0.08333333333333333,
0.10416666666666667,
0.10416666666666667,
0.14583333333333334
] | [
24,
24,
24,
24,
27,
27,
27,
27,
27,
28,
28,
28,
28,
39,
39,
39,
39,
39,
39,
39,
41,
41,
41,
41,
41,
41,
41,
47,
71,
71,
72,
72,
72,
73,
73,
73,
73,
73,
74,
74,
74,
74,
74,
79,
79,
79,
79,
79
] | 48 | 11 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1135",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1135",
"fcc_class_4__3149"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6603/MD_1489448987357257057526603.json | null | {"class": 4, "crystal": "fcc", "hea25s_name": 622, "hash": "1489448987357257057526603539909832008541544977477436144311515262056427678452146809529174536202954097493201253635951609032516739301910972795109713290600163", "id": "MD_1489448987357257057526603"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001286855865054595120187 | 10012868558650545951201873621903851455903219750693985196587995911027765686427289734815491460455164271041645833843566617873971943769662186989257186022928050 | 2025-04-16T15:44:08 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -224.608625 | [
[
2.085777,
-2.741319,
1.154966
],
[
-0.244292,
0.080451,
0.159842
],
[
0.080854,
-0.707914,
0.45623
],
[
-1.252973,
0.975284,
0.243986
],
[
-0.013963,
0.593614,
-0.743616
],
[
0.199444,
1.080326,
0.586122
],
[
0.070... | [
[
-0.00005127787386876699,
0.0000019112339235747596,
0.0000016941725568875838
],
[
0.0000019112339235747596,
-0.00006086957954771369,
0.000001244700987662849
],
[
0.0000016941725568875838,
0.000001244700987662849,
-0.0000639002227689462
]
] | false | null | null | null | null | null | 3.633076 | 1.460762 | null | CO_1024312889156611615459554 | 1024312889156611615459554088017054172755663103262894042638604619941900082321440108742063620528922257401626671585596913614781313344487030161310806047061463 | 12108199180950017475921708324804935577926962098071962473083270465905066639664323831075085746764968980832577464045548162094247366000277471613928682781382030 | [
[
9.472820106,
0,
0
],
[
0,
9.472820106,
0
],
[
0,
0,
6.315213404
]
] | [
[
4.56148,
4.73608,
4.71962
],
[
1.57703,
4.68002,
4.64461
],
[
0.09265,
0.05211,
3.19611
],
[
7.91037,
4.64888,
4.85546
],
[
7.73393,
4.76223,
1.59298
],
[
6.29173,
3.12707,
3.17794
],
[
1.61626,
4.76062,
1.... | [
true,
true,
true
] | Cu13Pd2Ti7Y7Zr7 | Cu13Pd2Ti7Y7Zr7 | A13B7C7D7E2 | [
"Cu",
"Pd",
"Ti",
"Y",
"Zr"
] | [
0.3611111111111111,
0.05555555555555555,
0.19444444444444445,
0.19444444444444445,
0.19444444444444445
] | [
22,
22,
22,
22,
22,
22,
22,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
39,
39,
39,
39,
39,
39,
39,
40,
40,
40,
40,
40,
40,
40,
46,
46
] | 36 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__4893",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__4893",
"bcc_class_2__979"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6976/MD_1015832219667615734606976.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 4882, "hash": "10158322196676157346069765556593596387837287765798467525281031111184686985929415330942897774194522637813096128109999458776263763194022453661687923039606190", "id": "MD_1015832219667615734606976"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001226111594009313013593 | 10012261115940093130135936239828966084342329199242959907167616638415165866639458783759248967287336402943551523031225508618977085105270347826189148790301602 | 2025-04-16T18:16:44 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -353.142437 | [
[
-1.12101514,
0.22301776,
4.65820393
],
[
-1.26154122,
-0.12592422,
-2.21074947
],
[
-0.13996568,
-0.18445573,
-0.63639409
],
[
-1.24251314,
-0.47039601,
-2.13807723
],
[
-0.58487523,
0.54490176,
0.58836795
],
[
1.11763454,
0.0... | [
[
0.000007700434143523092,
8.737587179427944e-7,
-3.5616601946411995e-7
],
[
8.737587179427944e-7,
0.0000032863362793406464,
-4.217695305960172e-8
],
[
-3.5616601946411995e-7,
-4.217695305960172e-8,
0.0000032280959436871723
]
] | false | null | null | null | null | null | 4.796382 | 1.241684 | null | CO_6884323417662624089632036 | 6884323417662624089632036237561421712393640923219528709205011627048993217596501223237896774922416245921525761814928810774345095264590829377363809482452131 | 6901159110000610209250882168002639739473332316306908492963178279552133322644558567239084431549364597011315018422915095770117441280638572371015337524974799 | [
[
8.21327301,
0,
0
],
[
0,
8.21327301,
0
],
[
0,
0,
29.67943507
]
] | [
[
5.47551537,
0,
7.74354803
],
[
0,
2.73775764,
0
],
[
0,
0,
0
],
[
6.84439415,
6.84439415,
5.80766117
],
[
4.1066365,
4.1066365,
1.93588716
],
[
0,
5.47551537,
0
],
[
5.47551537,
5.47551537,
0
],
[
2... | [
true,
true,
true
] | Au2Cr2CuFe3HfIrLu2Mn2Mo3NbNi2Pd3Pt2Rh2Ru2Sc2Ta2TiV3W3YZn3Zr | Au2Cr2CuFe3HfIrLu2Mn2Mo3NbNi2Pd3Pt2Rh2Ru2Sc2Ta2TiV3W3YZn3Zr | A3B3C3D3E3F3G2H2I2J2K2L2M2N2O2P2QRSTUVW | [
"Au",
"Cr",
"Cu",
"Fe",
"Hf",
"Ir",
"Lu",
"Mn",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Rh",
"Ru",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Y",
"Zn",
"Zr"
] | [
0.044444444444444446,
0.044444444444444446,
0.022222222222222223,
0.06666666666666667,
0.022222222222222223,
0.022222222222222223,
0.044444444444444446,
0.044444444444444446,
0.06666666666666667,
0.022222222222222223,
0.044444444444444446,
0.06666666666666667,
0.044444444444444446,
0.04444... | [
39,
71,
71,
72,
40,
21,
21,
73,
73,
22,
25,
25,
41,
23,
23,
23,
30,
30,
30,
24,
24,
26,
26,
26,
29,
28,
28,
42,
42,
42,
77,
46,
46,
46,
44,
44,
78,
78,
45,
45,
74,
74,
74,
79,
79
] | 45 | 23 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__1475",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__1475",
"data__data__dataset_A_surface_random__surface_random_train_step_4.xyz__1475",
"data__data__dataset_A_surface_random__surface_random_train_step_5.xyz__1475"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/7282/MD_9181133447605011703607282.json | null | {"class": 1, "crystal": "fcc", "energy_sigma_towards_zero": -353.14398297, "origin": "basf", "surf": 100, "vacuum, A": 20, "hash": "9181133447605011703607282670195759106692954110713304805413395673848640408945608895239474333816746830248120781186642573185908088652043880879076077208382333", "id": "MD_918113344760501170360... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001313853577572494733962 | 10013138535775724947339626911290213777508728355516598213808350515427547890276836786763101893502575793934895213418472930751783767287754704470088782769423667 | 2025-04-16T16:03:20 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -331.864754 | [
[
0.53081331,
-0.21245064,
-0.94190562
],
[
0.84696342,
1.2531902,
0.26905857
],
[
1.22627217,
-0.62574084,
-0.78834467
],
[
0.98243202,
0.08300567,
-0.3443823
],
[
-1.32763257,
0.64117596,
0.36361274
],
[
-0.0530704,
0.15151649... | [
[
0.00003935566291061428,
4.2595606581737923e-7,
-0.0000013846860403146262
],
[
4.2595606581737923e-7,
0.00003689164424398447,
-7.939162593051727e-7
],
[
-0.0000013846860403146262,
-7.939162593051727e-7,
0.00002937113692610858
]
] | false | null | null | null | null | null | 3.060352 | 1.312837 | null | CO_1812653449557760809589544 | 1812653449557760809589544537348038789352398914432959033711939305627630978240678234801160580379948417510913046888555330468038528200906404768993183831913074 | 4128798740782575900740939335140368389699938587631346713881064580215380215972570089029948614055116784227104425925788142149621424528381887096833800025860449 | [
[
9.12292809,
0,
0
],
[
4.56146405,
7.90068749,
0
],
[
0,
0,
32.41473266
]
] | [
[
7.60244014,
4.38927086,
7.44883944
],
[
7.60244009,
0.87785416,
4.96589296
],
[
6.08195209,
0,
2.48294648
],
[
6.08195209,
0,
9.93178624
],
[
3.040976,
0,
9.93178624
],
[
6.081952,
3.51141663,
4.96589296
],
[
6.081... | [
true,
true,
true
] | Ag2Au2Co2CrCu3Ir2Lu2MnMo2NbNi2Pt2Rh3Ru3Sc2Ta3Ti2VW3Y3Zr3 | Ag2Au2Co2CrCu3Ir2Lu2MnMo2NbNi2Pt2Rh3Ru3Sc2Ta3Ti2VW3Y3Zr3 | A3B3C3D3E3F3G3H2I2J2K2L2M2N2O2P2Q2RSTU | [
"Ag",
"Au",
"Co",
"Cr",
"Cu",
"Ir",
"Lu",
"Mn",
"Mo",
"Nb",
"Ni",
"Pt",
"Rh",
"Ru",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Y",
"Zr"
] | [
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.022222222222222223,
0.06666666666666667,
0.044444444444444446,
0.044444444444444446,
0.022222222222222223,
0.044444444444444446,
0.022222222222222223,
0.044444444444444446,
0.044444444444444446,
0.06666666666666667,
0.0666... | [
39,
39,
39,
71,
71,
40,
40,
40,
21,
21,
73,
73,
73,
22,
22,
25,
41,
23,
24,
27,
27,
29,
29,
29,
28,
28,
47,
47,
42,
42,
77,
77,
44,
44,
44,
78,
78,
45,
45,
45,
74,
74,
74,
79,
79
] | 45 | 21 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__215",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__215",
"data__dataset_A_surface_random__surface_random_train_step_1.xyz__215",
"data__dataset_A_surface_random__surface_random_train_step_3.xyz__215",
"data__dataset_A_sur... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/2348/MD_7567753503496787430012348.json | null | {"class": 1, "crystal": "fcc", "energy_sigma_towards_zero": -331.85977187, "origin": "basf", "surf": 111, "vacuum, A": 20, "hash": "7567753503496787430012348949740909674485701924709754108538237169884598056326133713696777042224032864679815158337946599229233279389156993919321908527146030", "id": "MD_756775350349678743001... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001489797344923340417195 | 100148979734492334041719547382860512313212278186192422498622398510317258587704940917486727969740704166145263329080833776574284934441089858825758541324711 | 2025-04-16T20:35:24 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -444.139773 | [
[
0.329699,
0.639389,
-0.230073
],
[
-0.252881,
-0.150135,
-0.273708
],
[
-0.657548,
-0.321297,
-1.149969
],
[
-1.489098,
-0.54766,
0.37627
],
[
-1.727386,
0.338322,
-0.234193
],
[
0.922926,
0.156332,
0.752689
],
[
-... | [
[
0.00010158911779124177,
-0.0000015060908830661428,
-4.649255874527722e-7
],
[
-0.0000015060908830661428,
0.00009862718593212322,
-0.0000015926988319559164
],
[
-4.649255874527722e-7,
-0.0000015926988319559164,
0.00009986872755281282
]
] | false | null | null | null | null | null | 1.922127 | 0.856732 | null | CO_9788381417309570729614703 | 9788381417309570729614703223364347199873545487958354129559294649839961655405421540372045543716945184116205165579035630387021819225917965986311377202879555 | 259919800907848731640226348259142207491154859583916555122258373138327966849686533882666499373954488364493523548496202774995635434669792925372758808231265 | [
[
8.284195138,
0,
0
],
[
0,
8.284195138,
0
],
[
0,
0,
12.426292707
]
] | [
[
6.1041,
8.26666,
10.30168
],
[
6.2002,
2.02073,
8.35415
],
[
4.15507,
6.21716,
10.37921
],
[
4.23745,
4.14441,
0.04533
],
[
6.30269,
6.20307,
4.13456
],
[
2.08135,
2.10746,
4.18835
],
[
6.27558,
6.11366,
8.... | [
true,
true,
true
] | Co12Mo5Ti20W11 | Co12Mo5Ti20W11 | A20B12C11D5 | [
"Co",
"Mo",
"Ti",
"W"
] | [
0.25,
0.10416666666666667,
0.4166666666666667,
0.22916666666666666
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 48 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1176",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1176",
"fcc_class_2__11129"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/2800/MD_1534951493113028551932800.json | null | {"class": 2, "crystal": "fcc", "hea25s_name": 1171, "hash": "1534951493113028551932800802880925918212440417210311539273015592276938918563654472372133082384303163113645043053051756996855186102338968231046913841185848", "id": "MD_1534951493113028551932800"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001877560157868439340794 | 10018775601578684393407945462989818776643354601961542242056841476486923330801736211512152004817694717343346904796312655097097567545406244845263433697324500 | 2025-04-16T20:41:30 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -322.251474 | [
[
-1.110798,
-0.405357,
-2.844791
],
[
-0.365421,
0.112278,
1.092004
],
[
1.226995,
-0.780876,
0.71911
],
[
-1.145403,
1.319807,
-1.097961
],
[
-0.50185,
-0.323497,
0.334562
],
[
0.931991,
1.312318,
-0.076537
],
[
-0... | [
[
0.00003838119374508931,
-0.0000025351329357438815,
4.592924867828094e-7
],
[
-0.0000025351329357438815,
0.00004085414052177745,
0.0000023560268248156596
],
[
4.592924867828094e-7,
0.0000023560268248156596,
0.000041996152343700164
]
] | false | null | null | null | null | null | 5.392559 | 1.735678 | null | CO_6608276668811695492469480 | 6608276668811695492469480568853123610110645775833219952096199897165625405826229644363664637290728220625036962645002658380062078607875825185990303377225898 | 8374855745803229472083687048377522346382930024593044900143322064176368573275620475491343088427285223814672367728161615996294434435997747034511950833660971 | [
[
8.63296155,
0,
0
],
[
0,
8.63296155,
0
],
[
0,
0,
12.949442324
]
] | [
[
0.10901,
0.05226,
8.82323
],
[
4.33944,
8.53365,
8.3527
],
[
2.22253,
2.08979,
0.20716
],
[
0.19491,
4.11019,
8.77846
],
[
0.20143,
0.24263,
0.25592
],
[
6.42938,
8.48814,
6.30179
],
[
2.45114,
2.25263,
4.4... | [
true,
true,
true
] | IrLu8Pd10Rh7Ti6V5Zn4Zr7 | IrLu8Pd10Rh7Ti6V5Zn4Zr7 | A10B8C7D7E6F5G4H | [
"Ir",
"Lu",
"Pd",
"Rh",
"Ti",
"V",
"Zn",
"Zr"
] | [
0.020833333333333332,
0.16666666666666666,
0.20833333333333334,
0.14583333333333334,
0.125,
0.10416666666666667,
0.08333333333333333,
0.14583333333333334
] | [
22,
22,
22,
22,
22,
22,
23,
23,
23,
23,
23,
30,
30,
30,
30,
40,
40,
40,
40,
40,
40,
40,
45,
45,
45,
45,
45,
45,
45,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
71,
71,
71,
71,
71,
71,
71,
71,
77
] | 48 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__294",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__294",
"fcc_class_3__9295"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/2412/MD_7529200831230635560802412.json | null | {"class": 3, "crystal": "fcc", "hea25s_name": 294, "hash": "7529200831230635560802412214128357884397453531792160371890313656628011227221825448711948376144649858431773018957531870763623576129648583681966370444022908", "id": "MD_7529200831230635560802412"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001889532364938705696919 | 10018895323649387056969197635240530039173290119623526772007606416884482494896415457422461336249800115474047580138900978268812402993446923791723903590703935 | 2025-04-16T16:10:10 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -373.914218 | [
[
0.402399,
0.276721,
0.585565
],
[
0.679418,
0.226366,
0.309837
],
[
0.235963,
-0.370437,
-0.09046
],
[
-0.344929,
0.61592,
0.256555
],
[
0.173842,
0.30093,
-0.38436
],
[
-0.377327,
0.076205,
-0.823064
],
[
-0.43358... | [
[
0.00004487471742941816,
-2.417091038509758e-7,
1.7478584215713713e-7
],
[
-2.417091038509758e-7,
0.00004817904519730876,
-0.000002356548841060317
],
[
1.7478584215713713e-7,
-0.000002356548841060317,
0.00004057624478436956
]
] | false | null | null | null | null | null | 1.584417 | 0.67882 | null | CO_5178973168268536657296814 | 5178973168268536657296814548787948773688568446762163451720564028122373872919285619788202405833551969037180712204242983045327979712099506364828727858053952 | 10938801811477707098238121885731117926599294487382567769314702479119597763268932535130124926134155878196853700359432422329051089728797151814348590206267059 | [
[
8.808855705,
0,
0
],
[
0,
8.808855705,
0
],
[
0,
0,
13.213283558
]
] | [
[
0,
4.40443,
0
],
[
6.60664,
0,
2.20221
],
[
0,
2.20221,
11.01107
],
[
4.40443,
0,
8.80886
],
[
0,
6.60664,
6.60664
],
[
0,
4.40443,
4.40443
],
[
6.60664,
6.60664,
8.80886
],
[
0,
6.60664,
11... | [
true,
true,
true
] | Hf13Ni7Sc11Ta4V6Y4Zn3 | Hf13Ni7Sc11Ta4V6Y4Zn3 | A13B11C7D6E4F4G3 | [
"Hf",
"Ni",
"Sc",
"Ta",
"V",
"Y",
"Zn"
] | [
0.2708333333333333,
0.14583333333333334,
0.22916666666666666,
0.08333333333333333,
0.125,
0.08333333333333333,
0.0625
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
23,
23,
23,
23,
23,
23,
28,
28,
28,
28,
28,
28,
28,
30,
30,
30,
39,
39,
39,
39,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
73,
73,
73,
73
] | 48 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__653",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__653",
"fcc_class_1__23203"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3950/MD_9670946717479048115093950.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 652, "hash": "9670946717479048115093950134829336841479484778500300789258119876120311092107260125685808754276907778618322686606695168178638252782768480908094496856935673", "id": "MD_9670946717479048115093950"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001761119814544182047484 | 1001761119814544182047484520585573771473445452054740102874725979314241190179324618634118824860009670684109881062695148845729743099336019577804051803576503 | 2025-04-16T16:45:28 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -289.44583 | [
[
0.280573,
-0.718503,
0.684274
],
[
-0.172822,
-0.66149,
0.470221
],
[
-0.898594,
0.085504,
-0.674382
],
[
-0.929576,
0.251058,
-0.073413
],
[
0.54251,
-0.078974,
-0.925955
],
[
-0.046576,
0.034204,
0.227124
],
[
0.... | [
[
0.00007024936610954743,
-2.805564619981881e-7,
-0.0000010506317096023123
],
[
-2.805564619981881e-7,
0.00006693679515976358,
0.0000020425989219785047
],
[
-0.0000010506317096023123,
0.0000020425989219785047,
0.00006443154570620456
]
] | false | null | null | null | null | null | 1.824157 | 1.031866 | null | CO_2859524491423174463383962 | 2859524491423174463383962994288695736454509102876281408760975487408457096335823746407744752207079679646655120846621528839001451105208266006410768885217893 | 8913801348924481528187516766069405646877268448235662551790829681129647092446942889985979324957860792317212275657298776096496643365958625612316895116494645 | [
[
8.887853825,
0,
0
],
[
0,
8.887853825,
0
],
[
0,
0,
5.925235883
]
] | [
[
2.94459,
5.92812,
2.79889
],
[
0.00297,
0.10866,
2.9743
],
[
1.51605,
1.46573,
1.53355
],
[
1.60139,
7.32024,
4.50465
],
[
2.8369,
3.03491,
0.03971
],
[
7.41662,
4.35381,
4.38462
],
[
4.51034,
1.49588,
1.34... | [
true,
true,
true
] | Co5Ni13Ru5V13 | Co5Ni13Ru5V13 | A13B13C5D5 | [
"Co",
"Ni",
"Ru",
"V"
] | [
0.1388888888888889,
0.3611111111111111,
0.1388888888888889,
0.3611111111111111
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
44,
44,
44,
44,
44
] | 36 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1250",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1250",
"bcc_class_2__6272"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1274/MD_8365615538433281843451274.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 1248, "hash": "8365615538433281843451274676971265491704400162863249154761803990965379583809010524180052195742564198462927836672281910772800548702467378666448507650960172", "id": "MD_8365615538433281843451274"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1001969781818503821823349 | 10019697818185038218233490518336021701914733452068316930288868126012251835405028198882435443035959543029385053325576101429864299341251093753382355598087771 | 2025-04-16T16:08:27 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -350.210269 | [
[
0.47339889,
0.20794353,
-0.59725911
],
[
-2.30842409,
-0.09278184,
-1.1920097
],
[
0.03297591,
-0.02739633,
1.06392038
],
[
-0.86091541,
2.60985639,
-2.57098458
],
[
-0.23172512,
-0.0201378,
0.57282922
],
[
1.03489788,
1.29178... | [
[
-0.000029825536558525858,
0.0000060672401234395416,
-0.000002329358775707013
],
[
0.0000060672401234395416,
-0.000028994099442785804,
0.000007779576687454649
],
[
-0.000002329358775707013,
0.000007779576687454649,
-0.000025947475060413575
]
] | false | null | null | null | null | null | 3.763308 | 1.845743 | null | CO_5244024177534320093630730 | 5244024177534320093630730841530496382156549447611378181893722523123515786179564820277117816912318906711138820943895731366450317431203769876693535648764808 | 13005694440760286146204697272630060263920002105040512575665253205435826291731425128063123453998279283472872056889851214189068166105522388541067520081911052 | [
[
9.09775475,
0,
0
],
[
0,
9.09775475,
0
],
[
0,
0,
6.06516983
]
] | [
[
7.07122506,
2.90302767,
3.95217699
],
[
4.27881708,
8.5275254,
3.9152213
],
[
7.41414036,
1.03834667,
4.82004736
],
[
5.07938474,
7.9117285,
1.69764352
],
[
5.73076242,
5.93142131,
0.90702541
],
[
1.16514654,
5.0451861,
2.... | [
true,
true,
true
] | FeMn20Nb15 | FeMn20Nb15 | A20B15C | [
"Fe",
"Mn",
"Nb"
] | [
0.027777777777777776,
0.5555555555555556,
0.4166666666666667
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
26,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 36 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_B_bulk_md__bulk_md_val.xyz__32",
"data__data__dataset_B_bulk_md__bulk_md_val.xyz__32"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002283289223244592315411 | 10022832892232445923154114061402897302970197475210790791717747541361177735905489494808515297933225500757317549629631268602779918895088378366202471598686098 | 2025-04-16T20:58:52 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -206.446973 | [
[
-0.23527781,
0.75456777,
-0.86183685
],
[
-1.84391618,
0.15983666,
0.24332618
],
[
0.29995632,
-0.21417782,
0.51362143
],
[
-0.57616235,
1.30959995,
-0.59125246
],
[
0.90887724,
0.50878762,
0.11930207
],
[
-0.63496458,
-0.0983... | [
[
0.000010708785354452081,
-8.562928646904205e-7,
-0.000001701903679801262
],
[
-8.562928646904205e-7,
0.000011267728128363173,
-0.000001171182483134202
],
[
-0.000001701903679801262,
-0.000001171182483134202,
0.000006531603600683551
]
] | false | null | null | null | null | null | 2.193094 | 0.969637 | null | CO_5714785369829863223609734 | 5714785369829863223609734057512978042972148459738545520234384131498981027362849917096992898411691213823405282743463774628094419672888519888249658680461123 | 230678212152336570221555874656414475690492603437862940200181628970156424404377515932044363537757071354716310012652896022652930208480467329016743950016332 | [
[
8.21798096,
0,
0
],
[
0,
8.21798096,
0
],
[
0,
0,
29.68498345
]
] | [
[
1.59015499,
1.30219003,
5.34213367
],
[
2.90133435,
2.30007884,
3.65898828
],
[
2.85443655,
2.7802318,
0
],
[
7.29823982,
1.29256998,
5.09518637
],
[
2.69578801,
7.97938265,
3.78269807
],
[
0.40621726,
2.60729655,
3.231852... | [
true,
true,
true
] | Cu35Mn2Pt8 | Cu35Mn2Pt8 | A35B8C2 | [
"Cu",
"Mn",
"Pt"
] | [
0.7777777777777778,
0.044444444444444446,
0.17777777777777778
] | [
25,
25,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
78,
78,
78,
78,
78,
78,
78,
78
] | 45 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_C_surface_md__surface_md_train_step_3.xyz__189",
"data__dataset_C_surface_md__surface_md_train_step_2.xyz__189",
"data__dataset_C_surface_md__surface_md_train_step_5.xyz__189",
"data__dataset_C_surface_md__surface_md_train_step_4.xyz__189",
"data__data__dataset_C_surface_md__surface_md_train_... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002404768909518029635854 | 10024047689095180296358542431592386073770110455664165325388311847104305945386602563332108686929971152692918393635291952051823613323560581040150326526522222 | 2025-04-16T16:32:07 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -267.924338 | [
[
0.217947,
0.944377,
0.337714
],
[
-0.638498,
0.434905,
2.886996
],
[
0.867841,
0.037488,
0.135514
],
[
-0.003442,
2.228058,
-1.731514
],
[
0.697008,
-1.120895,
0.320573
],
[
-1.663792,
-1.090457,
0.748824
],
[
1.24... | [
[
0.000012769639289688641,
-3.7607374783969393e-7,
0.0000020082666147832197
],
[
-3.7607374783969393e-7,
0.000019148323295836425,
-0.000004830625354397333
],
[
0.0000020082666147832197,
-0.000004830625354397333,
0.000005569609470295391
]
] | false | null | null | null | null | null | 4.31646 | 1.968367 | null | CO_9825743411915458003228492 | 9825743411915458003228492833963843711268576943692840551232098712924908380628974288005626450382976930160791328231970156129761426415199450657964136476046624 | 2721725081194859597499936870615362359063070241205151514667084069869659509551557808062522754291059070897280852546266942376873397062952572301922094849013758 | [
[
9.196438474,
0,
0
],
[
0,
9.196438474,
0
],
[
0,
0,
6.130958983
]
] | [
[
9.10056,
3.0683,
0.09327
],
[
1.41846,
7.6941,
1.45641
],
[
7.76055,
4.64658,
1.52027
],
[
3.04396,
2.97614,
6.10277
],
[
3.03216,
0.05084,
3.06443
],
[
4.44359,
4.67008,
4.59819
],
[
7.53553,
1.48293,
1.47... | [
true,
true,
true
] | Au5Co5Fe7Ir5Mn6Rh3Y4Zr | Au5Co5Fe7Ir5Mn6Rh3Y4Zr | A7B6C5D5E5F4G3H | [
"Au",
"Co",
"Fe",
"Ir",
"Mn",
"Rh",
"Y",
"Zr"
] | [
0.1388888888888889,
0.1388888888888889,
0.19444444444444445,
0.1388888888888889,
0.16666666666666666,
0.08333333333333333,
0.1111111111111111,
0.027777777777777776
] | [
25,
25,
25,
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
39,
39,
39,
39,
40,
45,
45,
45,
77,
77,
77,
77,
77,
79,
79,
79,
79,
79
] | 36 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__4739",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__4739",
"bcc_class_2__12209"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/2318/MD_1050435843413656274072318.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 4729, "hash": "10504358434136562740723181052952171966916546217040205048032720517091135105574321776512439632316810142098957151083197391139509098265968829160630392283879415", "id": "MD_1050435843413656274072318"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002494471838495776151504 | 10024944718384957761515049482040257303784988545263254056902592127009750434309323636271747966155208170678558513894949957234842552367706769880595283764050406 | 2025-04-16T20:20:36 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -329.409728 | [
[
-1.80070325,
-0.33454246,
-0.56216135
],
[
0.54051025,
-0.11277387,
1.11337609
],
[
0.53949465,
-1.25121774,
-0.61069037
],
[
0.76923394,
0.19677014,
2.39479494
],
[
0.82509375,
0.50552596,
1.59382974
],
[
0.85592476,
-0.33648... | [
[
0.000028929253704458968,
2.742100650863367e-7,
-7.983572306980818e-7
],
[
2.742100650863367e-7,
0.000029584992072916713,
1.0230401514265685e-7
],
[
-7.983572306980818e-7,
1.0230401514265685e-7,
0.000020097728011095544
]
] | false | null | null | null | null | null | 2.632751 | 1.240911 | null | CO_2215979414362468783921538 | 2215979414362468783921538572459885617151924672431334619244179459380156202363791233012194422336196794278680912674712979466910357056664657853671964473332048 | 7553007010939143300241872711166908476854126540620920678175466790759418266876452731826073208021246937312425200555257218792563340556060534868382713336840581 | [
[
9.75416061,
0,
0
],
[
0,
9.75416061,
0
],
[
0,
0,
28.12846718
]
] | [
[
3.2122788,
0.0685934,
0.10870443
],
[
1.51349702,
4.86809906,
1.60285935
],
[
9.71547317,
3.28545393,
6.56207492
],
[
4.84644512,
8.11458912,
1.64679771
],
[
4.90224662,
1.6516765,
1.60037392
],
[
6.45521746,
6.5304313,
0
... | [
true,
true,
true
] | Au5Co4Cr2Cu3Hf4IrMo3Ni4Pt4RhRu2Ti6W3Zr3 | Au5Co4Cr2Cu3Hf4IrMo3Ni4Pt4RhRu2Ti6W3Zr3 | A6B5C4D4E4F4G3H3I3J3K2L2MN | [
"Au",
"Co",
"Cr",
"Cu",
"Hf",
"Ir",
"Mo",
"Ni",
"Pt",
"Rh",
"Ru",
"Ti",
"W",
"Zr"
] | [
0.1111111111111111,
0.08888888888888889,
0.044444444444444446,
0.06666666666666667,
0.08888888888888889,
0.022222222222222223,
0.06666666666666667,
0.08888888888888889,
0.08888888888888889,
0.022222222222222223,
0.044444444444444446,
0.13333333333333333,
0.06666666666666667,
0.066666666666... | [
72,
72,
72,
72,
40,
40,
40,
22,
22,
22,
22,
22,
22,
24,
24,
27,
27,
27,
27,
29,
29,
29,
28,
28,
28,
28,
42,
42,
42,
77,
44,
44,
78,
78,
78,
78,
45,
74,
74,
74,
79,
79,
79,
79,
79
] | 45 | 14 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__1367",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__1367",
"data__data__dataset_A_surface_random__surface_random_train_step_4.xyz__1367",
"data__data__dataset_A_surface_random__surface_random_train_step_5.xyz__1367"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1712/MD_4414231407706744393061712.json | null | {"class": 2, "crystal": "bcc", "energy_sigma_towards_zero": -329.38844713, "origin": "basf", "surf": 100, "vacuum, A": 20, "hash": "4414231407706744393061712152779875003646358212609738438394911426213110033026868306234948580175403622014302467948022452864148584323374816788091855906082997", "id": "MD_441423140770674439306... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000277767481028426609732 | 1000277767481028426609732612164471802029395244681294527307838603935369653427558496354224785931289727696844860650665042345086334919920082003755347668440993 | 2025-04-16T18:10:37 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -352.92115 | [
[
1.248732,
-1.658595,
-2.87556
],
[
-1.841855,
-0.219467,
0.187013
],
[
1.315083,
-1.146634,
-2.536442
],
[
0.181928,
-0.628112,
-0.472989
],
[
1.091521,
-1.925338,
-0.494372
],
[
-0.670769,
-3.221959,
0.436781
],
[
... | [
[
-0.00022659777760062507,
-0.0000010990117076799525,
0.0000015267455855226731
],
[
-0.0000010990117076799525,
-0.0002120478330736804,
0.000007702828854089021
],
[
0.0000015267455855226731,
0.000007702828854089021,
-0.00022909718748440248
]
] | false | null | null | null | null | null | 4.629423 | 2.295083 | null | CO_9029940998102298376663402 | 9029940998102298376663402331471690936477785688866734642325274580646092511604290233288471121712364935208800332521937654656793468979791239795541857914567180 | 694053883400579909899020307522715423079982281841388861341882368426671707354513852480436961759691010282672040097616371702783705604310300032653960398724919 | [
[
7.339608556,
0,
0
],
[
0,
7.339608556,
0
],
[
0,
0,
11.009412834
]
] | [
[
5.50471,
3.6698,
1.8349
],
[
1.8349,
1.8349,
0
],
[
0,
0,
7.33961
],
[
3.6698,
3.6698,
0
],
[
3.6698,
1.8349,
1.8349
],
[
3.6698,
1.8349,
5.50471
],
[
3.6698,
3.6698,
7.33961
],
[
5.50471,
0,
... | [
true,
true,
true
] | Ag11Fe11Mn4Ta11Ti7Y4 | Ag11Fe11Mn4Ta11Ti7Y4 | A11B11C11D7E4F4 | [
"Ag",
"Fe",
"Mn",
"Ta",
"Ti",
"Y"
] | [
0.22916666666666666,
0.22916666666666666,
0.08333333333333333,
0.22916666666666666,
0.14583333333333334,
0.08333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
25,
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
39,
39,
39,
39,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 48 | 6 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2288",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2288",
"fcc_class_1__17826"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6446/MD_9560833229293965615946446.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 2283, "hash": "9560833229293965615946446699635215712672314698918663727152990921430255205953614370917783411590159600348634795134992245451267033900191230412937636319438218", "id": "MD_9560833229293965615946446"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000126376731117702264797 | 100012637673111770226479751557708416755900336344848825835854053498397035106480034137440674459197917072336693563148593647764499429131891679150973914984214 | 2025-04-16T21:14:40 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -283.097709 | [
[
-2.15083435,
-1.03066871,
-3.74024808
],
[
2.14666357,
3.59219384,
0.52090012
],
[
0.32691366,
-3.9670493,
3.85747315
],
[
-1.24775143,
3.99071325,
-1.06161613
],
[
2.79350113,
1.11708065,
-0.3887718
],
[
-2.43755133,
1.429306... | [
[
-0.000012938011122143314,
-0.000017544345967889326,
-0.000011273895360729443
],
[
-0.000017544345967889326,
-0.000026276378465953317,
-0.00001450071003502232
],
[
-0.000011273895360729443,
-0.00001450071003502232,
-0.00002002473207599295
]
] | false | null | null | null | null | null | 9.881808 | 2.80144 | null | CO_3536249448028166022239560 | 3536249448028166022239560460514697535650370268832269468197221951025983861627733153693554721929602542218095389612823154208237957056403251303664476071136518 | 11794450646143176722268141245473075009821638955007384489045708515890649681995841029584174588116362510609632342489211753429179904906015770744259161587576831 | [
[
9.13030199,
0,
0
],
[
0,
9.13030199,
0
],
[
0,
0,
6.08686799
]
] | [
[
4.78146684,
6.96444489,
5.6703287
],
[
7.12863402,
1.78108544,
2.85589546
],
[
6.44373181,
6.6741306,
2.87492563
],
[
1.45604121,
0.0152035,
0.9171658
],
[
1.34171276,
3.55231007,
5.04501751
],
[
6.26222113,
1.40833612,
1.... | [
true,
true,
true
] | Cr11Fe13Pt12 | Cr11Fe13Pt12 | A13B12C11 | [
"Cr",
"Fe",
"Pt"
] | [
0.3055555555555556,
0.3611111111111111,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 36 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_B_bulk_md__bulk_md_train_step_3.xyz__361",
"data__dataset_B_bulk_md__bulk_md_train_step_4.xyz__361",
"data__dataset_B_bulk_md__bulk_md_train_step_5.xyz__361",
"data__data__dataset_B_bulk_md__bulk_md_train_step_3.xyz__361",
"data__data__dataset_B_bulk_md__bulk_md_train_step_5.xyz__361",
"dat... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000187724057316671590383 | 10001877240573166715903834368596840908584496339010979355278052820242185482097719630724729936486710207109473259976570886227281927272283312987511001341067136 | 2025-04-16T20:26:39 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -254.852757 | [
[
1.750274,
-3.384569,
-2.95072
],
[
-8.218511,
0.366261,
14.450703
],
[
1.19893,
-3.69196,
-3.557562
],
[
-6.881485,
2.739413,
-0.598912
],
[
-1.727277,
-0.463762,
2.585116
],
[
-5.235202,
6.322215,
-5.736558
],
[
-... | [
[
-0.00042621355617352205,
0.00001305334732737286,
0.00002042406866748194
],
[
0.00001305334732737286,
-0.0004518692677493197,
0.00003762818141652699
],
[
0.00002042406866748194,
0.00003762818141652699,
-0.0004580977941722561
]
] | false | null | null | null | null | null | 27.465348 | 9.382973 | null | CO_8953005000472233183585315 | 8953005000472233183585315974823739837417068547179324716472925572287194335958767255010055396353246480055388769188638994451001479725702464462316227103904742 | 6806781034048882328497428521066224320591216803632339596408476988637888434875137896673043416184936215347998940334992339789100030844758443609380203715511935 | [
[
8.358405087,
0,
0
],
[
0,
8.358405087,
0
],
[
0,
0,
5.572270058
]
] | [
[
5.63653,
3.20126,
2.83633
],
[
4.43762,
6.81652,
1.02193
],
[
2.82342,
2.66998,
3.13258
],
[
7.09619,
1.34413,
1.38307
],
[
1.55827,
7.0203,
1.15895
],
[
3.02131,
5.51948,
2.9271
],
[
4.40093,
1.51516,
4.22... | [
true,
true,
true
] | Fe14Ir14Ni4Rh4 | Fe7Ir7Ni2Rh2 | A7B7C2D2 | [
"Fe",
"Ir",
"Ni",
"Rh"
] | [
0.3888888888888889,
0.3888888888888889,
0.1111111111111111,
0.1111111111111111
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
45,
45,
45,
45,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__800",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__800",
"bcc_class_3__22475"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0834/MD_1502300502081628439360834.json | null | {"class": 3, "crystal": "bcc", "hea25s_name": 795, "hash": "1502300502081628439360834253782013701742391668979695662425151372473605236336343868007135112760729508469941651120937619460250106002292085017937310260617570", "id": "MD_1502300502081628439360834"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000308744851809341786183 | 10003087448518093417861835936277825687895947006034628029896975835475874574426597199955161974958261097381679827429952904822280774660389771355098460408803462 | 2025-04-16T19:56:42 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -364.843592 | [
[
0.31284491,
0.70033633,
0.35795433
],
[
0.43432107,
2.40524402,
-0.4774608
],
[
-0.57363053,
0.1887363,
-0.00182096
],
[
-0.56974347,
0.51642254,
0.43218282
],
[
-0.11540771,
0.92597037,
-0.65714923
],
[
0.82510927,
1.13655562... | [
[
-0.00003124239560142232,
0.0000017902593118086443,
-0.0000016758705543762203
],
[
0.0000017902593118086443,
-0.000050872167081879294,
-0.00000591235855422209
],
[
-0.0000016758705543762203,
-0.00000591235855422209,
-0.000010198226598922837
]
] | false | null | null | null | null | null | 3.784144 | 1.678969 | null | CO_5422036450121532589350257 | 542203645012153258935025766020890907820785558173426901398118841992331228869835426582883258682005437512118014231461958831169123595626369287946255463650899 | 813009434514493844022448168551227094100706572700019016085986721677654959073261505023571401032042405366772770227473077131201841147931998817425421477217783 | [
[
8.07601896,
0,
0
],
[
4.03800948,
5.71060777,
0
],
[
0,
0,
29.51767961
]
] | [
[
6.82057686,
1.79850544,
6.63809755
],
[
2.60075059,
0.15668697,
11.35983561
],
[
6.74290324,
1.97670095,
12.75198265
],
[
6.57916834,
5.50988482,
6.08407166
],
[
9.69367116,
3.64178877,
4.20313899
],
[
10.6587694,
3.98910668,
... | [
true,
true,
true
] | Ni13Pd10Pt6Ta16 | Ni13Pd10Pt6Ta16 | A16B13C10D6 | [
"Ni",
"Pd",
"Pt",
"Ta"
] | [
0.28888888888888886,
0.2222222222222222,
0.13333333333333333,
0.35555555555555557
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
78,
78,
78,
78,
78,
78
] | 45 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_C_surface_md__surface_md_train_step_3.xyz__30",
"data__dataset_C_surface_md__surface_md_train_step_2.xyz__30",
"data__dataset_C_surface_md__surface_md_train_step_1.xyz__30",
"data__dataset_C_surface_md__surface_md_train_step_5.xyz__30",
"data__dataset_C_surface_md__surface_md_train_step_4.xyz... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000307884782224487500836 | 1000307884782224487500836297353174572905090072529540479318310794244746168597432429840364866688125713746613873392796374399801601202876383441885269380690170 | 2025-04-16T17:06:57 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -359.271573 | [
[
0.187413,
2.39663,
0.678617
],
[
0.334165,
0.026957,
-0.69264
],
[
-0.136268,
0.769422,
-0.719952
],
[
0.376227,
0.269657,
0.357917
],
[
0.78224,
0.406237,
0.384641
],
[
0.252821,
-0.03306,
-1.104943
],
[
0.300202,... | [
[
-0.0003554856608890118,
0.0000017496231481298036,
0.000001010938996790244
],
[
0.0000017496231481298036,
-0.0003598884978265558,
0.000006850777577855558
],
[
0.000001010938996790244,
0.000006850777577855558,
-0.00036069144061935535
]
] | false | null | null | null | null | null | 3.680401 | 1.464463 | null | CO_1280969690465513511205179 | 12809696904655135112051796961392526736509294848630997523255393047971223651903383209547710016947065314882449134115598475921484643434014492661069043494563017 | 10001871450498768435027120664238607414809049323389381824371293891876792838767536282947378120227823989304909609697922125029927025782607629624147731106803522 | [
[
7.071436113,
0,
0
],
[
0,
7.071436113,
0
],
[
0,
0,
10.607154169
]
] | [
[
5.30358,
3.53572,
8.8393
],
[
1.76786,
0,
5.30358
],
[
0,
1.76786,
5.30358
],
[
0,
3.53572,
7.07144
],
[
1.76786,
5.30358,
3.53572
],
[
0,
0,
0
],
[
1.76786,
1.76786,
7.07144
],
[
1.76786,
5.303... | [
true,
true,
true
] | Cu4Pt9Ti16V16Zr3 | Cu4Pt9Ti16V16Zr3 | A16B16C9D4E3 | [
"Cu",
"Pt",
"Ti",
"V",
"Zr"
] | [
0.08333333333333333,
0.1875,
0.3333333333333333,
0.3333333333333333,
0.0625
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
29,
29,
29,
29,
40,
40,
40,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 48 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1952",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1952",
"fcc_class_1__21188"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/4072/MD_9264976678624360491974072.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 1947, "hash": "9264976678624360491974072842446667707734672278098306803172450499725207053558493583822497705206555147104641085593515922183486232330112024728251527931245379", "id": "MD_9264976678624360491974072"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000509840266894931170503 | 10005098402668949311705036201998286087443093253386415999912797750827083261000362748921500353643339150155412034426069735674548952502304576847895584700141499 | 2025-04-16T20:24:25 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -253.216631 | [
[
-2.63044287,
-1.46314702,
-0.49017159
],
[
-0.61191858,
0.62464451,
-0.36457635
],
[
0.22010362,
0.01671619,
-0.4559261
],
[
0.4782631,
0.71152182,
1.53732711
],
[
-0.95086085,
-0.34970306,
-0.57764813
],
[
0.73482142,
-0.7224... | [
[
0.0000035027126828019594,
-9.158974079907915e-8,
3.5632279185019277e-7
],
[
-9.158974079907915e-8,
0.000007979791234242743,
-2.6307621434264995e-7
],
[
3.5632279185019277e-7,
-2.6307621434264995e-7,
3.389783930788614e-7
]
] | false | null | null | null | null | null | 4.772271 | 1.338137 | null | CO_6403712222596477627268831 | 6403712222596477627268831318010449953655608112462051774615110904312208824285933186665723471730216242770885994288936350218791954936026386698807818523690732 | 941412671159486148415854058588820285644450994234016166383419619718131978897602657601180564483476207703685732268342877918213206832621275753640510352108469 | [
[
10.96164918,
0,
0
],
[
0,
7.75105647,
0
],
[
0,
0,
26.45921373
]
] | [
[
3.1082278,
7.51287092,
3.01705921
],
[
2.96756014,
6.26824984,
4.86945632
],
[
8.01970686,
4.2314483,
4.08025868
],
[
6.58289904,
1.61938862,
3.08180041
],
[
10.04308063,
2.90074243,
3.74850962
],
[
7.73604426,
2.19684163,
... | [
true,
true,
true
] | Ag21Mn19Rh5 | Ag21Mn19Rh5 | A21B19C5 | [
"Ag",
"Mn",
"Rh"
] | [
0.4666666666666667,
0.4222222222222222,
0.1111111111111111
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
45,
45,
45,
45,
45
] | 45 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_C_surface_md__surface_md_train_step_5.xyz__471",
"data__dataset_C_surface_md__surface_md_train_step_4.xyz__471",
"data__data__dataset_C_surface_md__surface_md_train_step_4.xyz__471",
"data__data__dataset_C_surface_md__surface_md_train_step_5.xyz__471"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000718392175129719530917 | 10007183921751297195309172267504011563047865840242454717284900612176588434088143550052677984834010128585650965556205108277638379235033660025820912854815296 | 2025-04-16T20:22:06 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -356.966858 | [
[
0.546004,
-0.499961,
1.228127
],
[
-1.533859,
0.523184,
-2.405137
],
[
-1.541879,
0.045751,
-1.100101
],
[
0.315521,
0.356752,
0.114204
],
[
1.849544,
1.163414,
0.985149
],
[
0.283426,
-0.026692,
-0.419505
],
[
1.0... | [
[
0.00011813020368363006,
-0.000002057012803360843,
-4.897057764995449e-7
],
[
-0.000002057012803360843,
0.00011955949195279004,
4.7620347572354834e-8
],
[
-4.897057764995449e-7,
4.7620347572354834e-8,
0.0001229972922622811
]
] | false | null | null | null | null | null | 2.982858 | 1.041578 | null | CO_1125875260860044944563722 | 11258752608600449445637226312899581019361065930962971272554362491856763650577507505416076941682487512704912387426065101766507145314221631765752462576464028 | 9824602591220359746601654251061375203006781190116194414041369621983456704562000938971606163034123762180239689261374792531006188913144550718260988060277717 | [
[
8.83117469,
0,
0
],
[
0,
8.83117469,
0
],
[
0,
0,
13.246762035
]
] | [
[
4.41559,
4.41559,
4.41559
],
[
0,
6.62338,
11.03897
],
[
6.62338,
2.20779,
0
],
[
2.20779,
4.41559,
2.20779
],
[
2.20779,
6.62338,
0
],
[
0,
4.41559,
8.83117
],
[
6.62338,
4.41559,
6.62338
],
[
0,
... | [
true,
true,
true
] | Ag12Ir13Ru10Ta8Y5 | Ag12Ir13Ru10Ta8Y5 | A13B12C10D8E5 | [
"Ag",
"Ir",
"Ru",
"Ta",
"Y"
] | [
0.25,
0.2708333333333333,
0.20833333333333334,
0.16666666666666666,
0.10416666666666667
] | [
39,
39,
39,
39,
39,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
73,
73,
73,
73,
73,
73,
73,
73,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 48 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__849",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__849",
"fcc_class_1__21290"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3306/MD_5791455481413534817953306.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 848, "hash": "5791455481413534817953306997018963592155782039037057337819033990463092031456683172458294657461623939343301299523747454926210257401088816158686433605301741", "id": "MD_5791455481413534817953306"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000753857175058513057707 | 10007538571750585130577073468773679803404560199930926424213690242503849928673569953907662093407775098690271240607423794234578775290445140814479960021940757 | 2025-04-16T19:57:30 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -282.382407 | [
[
0.413514,
-0.926619,
-1.369716
],
[
-1.253018,
-1.678417,
-0.106438
],
[
0.885273,
0.256996,
1.560925
],
[
0.423977,
-1.110051,
0.701304
],
[
0.46047,
-0.078426,
-0.884065
],
[
-0.568275,
-0.540653,
1.330734
],
[
-... | [
[
-0.00003183323233685861,
-1.329193602068674e-7,
0.000010486461000508049
],
[
-1.329193602068674e-7,
-0.000021251741005961168,
0.000001829024156328408
],
[
0.000010486461000508049,
0.000001829024156328408,
-0.00002578065265787721
]
] | false | null | null | null | null | null | 2.245205 | 1.135833 | null | CO_2625030647042741882116087 | 2625030647042741882116087522068820265474234430272335313837297083605632831830909893493504769475799440109449420843095105054274691137747423077502692117693304 | 10579294552871133335016431634106473743542103399267904207554470101032897422746862147487688646726196163266357489883140756389491472886218373815741698643418020 | [
[
8.870581168,
0,
0
],
[
0,
8.870581168,
0
],
[
0,
0,
5.913720778
]
] | [
[
5.91372,
2.95686,
2.95686
],
[
7.39215,
4.43529,
1.47843
],
[
4.43529,
1.47843,
1.47843
],
[
1.47843,
4.43529,
1.47843
],
[
4.43529,
7.39215,
4.43529
],
[
0,
2.95686,
0
],
[
7.39215,
1.47843,
1.47843
],
... | [
true,
true,
true
] | Co5Cr7LuRu11Ta4Zn8 | Co5Cr7LuRu11Ta4Zn8 | A11B8C7D5E4F | [
"Co",
"Cr",
"Lu",
"Ru",
"Ta",
"Zn"
] | [
0.1388888888888889,
0.19444444444444445,
0.027777777777777776,
0.3055555555555556,
0.1111111111111111,
0.2222222222222222
] | [
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
30,
30,
30,
30,
30,
30,
30,
30,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
71,
73,
73,
73,
73
] | 36 | 6 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__201",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__201",
"bcc_class_1__982"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/9063/MD_2418632386347874384019063.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 201, "hash": "2418632386347874384019063193184871459764401770499810216429207067122465087753416731226565199062767422850991306205181858405308650520039325491355539627746567", "id": "MD_2418632386347874384019063"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000747378880202757346005 | 10007473788802027573460053627890363403788144547888521103978196529915450704337689915098344828981832731353796861801193346360647467159774784981288543304055474 | 2025-04-16T18:23:00 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -228.979975 | [
[
-0.204105,
-0.92311,
-0.069838
],
[
-0.071021,
-1.314959,
-0.103141
],
[
1.951066,
-2.010861,
-0.186811
],
[
0.105504,
1.492459,
-0.335556
],
[
-0.704797,
-0.023733,
1.802606
],
[
0.594249,
0.823326,
2.116427
],
[
... | [
[
-0.00028635580536385624,
0.000008216391552098147,
0.000005495085807905081
],
[
0.000008216391552098147,
-0.00028620591658005436,
-0.0000063519715778670535
],
[
0.000005495085807905081,
-0.0000063519715778670535,
-0.00028642501536835317
]
] | false | null | null | null | null | null | 9.183643 | 3.515459 | null | CO_5037373410137166906647407 | 5037373410137166906647407349360779577164349293689465011795762941226952442305282094599537921088105564263103854351544662639980704577966116872045278097529305 | 3969186798704111581048336749317941204931293443602870927624522856979942724138399231900169932132836851813626292503237376555703862989532264162386034144473840 | [
[
8.656374671,
0,
0
],
[
0,
8.656374671,
0
],
[
0,
0,
5.770916447
]
] | [
[
5.74181,
0.0242,
0.04762
],
[
8.64343,
2.92253,
2.78606
],
[
1.40317,
7.19072,
1.56944
],
[
7.30856,
1.47954,
1.44899
],
[
2.88307,
2.90663,
2.85508
],
[
8.6373,
2.78144,
5.6357
],
[
4.35426,
1.44095,
4.130... | [
true,
true,
true
] | Cr7Fe2Ni2Pt5Ta5Y5Zn8Zr2 | Cr7Fe2Ni2Pt5Ta5Y5Zn8Zr2 | A8B7C5D5E5F2G2H2 | [
"Cr",
"Fe",
"Ni",
"Pt",
"Ta",
"Y",
"Zn",
"Zr"
] | [
0.19444444444444445,
0.05555555555555555,
0.05555555555555555,
0.1388888888888889,
0.1388888888888889,
0.1388888888888889,
0.2222222222222222,
0.05555555555555555
] | [
24,
24,
24,
24,
24,
24,
24,
26,
26,
28,
28,
30,
30,
30,
30,
30,
30,
30,
30,
39,
39,
39,
39,
39,
40,
40,
73,
73,
73,
73,
73,
78,
78,
78,
78,
78
] | 36 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3976",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3976",
"bcc_class_2__8741"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/2671/MD_3329979003444555219942671.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 3970, "hash": "3329979003444555219942671265206361468073347906165170422624523410286824299340621154772656923974422483725190594209230759708730362728197686609773401525087014", "id": "MD_3329979003444555219942671"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1000859203738836668489758 | 10008592037388366684897588979488198528723207676951595958401282083517863203762407521395198074423736470589714419504055156445082583061699888899508542060068288 | 2025-04-17T18:06:06 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -282.504107 | [
[
1.237668,
-0.988194,
0.362211
],
[
1.266267,
-0.241502,
2.424511
],
[
-0.463244,
1.422549,
-0.263112
],
[
-1.56819,
-0.56478,
-2.737479
],
[
1.893297,
0.230225,
1.336343
],
[
0.507841,
-1.835027,
1.433439
],
[
1.01... | [
[
-0.0002610894633675626,
0.000004782611546819677,
-0.00000673056580712685
],
[
0.000004782611546819677,
-0.00025749445435991356,
0.000006401999433194622
],
[
-0.00000673056580712685,
0.000006401999433194622,
-0.00025294663714952497
]
] | false | null | null | null | null | null | 4.883904 | 2.567868 | null | CO_5221642209355613612546870 | 5221642209355613612546870389710259578747576940566931641281735602813346667495171357280795619214931900223975561166644307032525568803250597441233202020675693 | 2372049764446473277739661883566171508529026350449157289033651012029911666287321969313987608377139917684233880390684162938682345616007925760852167449836058 | [
[
8.189644163,
0,
0
],
[
0,
8.189644163,
0
],
[
0,
0,
5.459762775
]
] | [
[
8.14288,
5.51882,
2.73561
],
[
2.70084,
5.43206,
5.33083
],
[
1.43413,
4.12031,
4.10456
],
[
4.20766,
4.09947,
1.47675
],
[
4.18414,
1.44373,
1.34625
],
[
4.03469,
4.07846,
4.04238
],
[
4.06603,
6.9004,
4.0... | [
true,
true,
true
] | Cr16Fe5Ni9Y2Zr4 | Cr16Fe5Ni9Y2Zr4 | A16B9C5D4E2 | [
"Cr",
"Fe",
"Ni",
"Y",
"Zr"
] | [
0.4444444444444444,
0.1388888888888889,
0.25,
0.05555555555555555,
0.1111111111111111
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
28,
28,
28,
39,
39,
40,
40,
40,
40
] | 36 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3838",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3838",
"bcc_class_2__10993"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6220/MD_1272271190976822475666220.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 3833, "hash": "12722711909768224756662200753634582666316015461151305033650578925456627179869659181583999956919689370442189399005097843018607736902857317148147975167111485", "id": "MD_1272271190976822475666220"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4923458698534189123548200 | 4923458698534189123548200057240192115861436131249602117533904944348857425386215724076181497481264611462007396328563262343890302382331436564947320584535153 | 2025-04-16T15:23:03 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -304.883786 | [
[
0.208358,
-0.717089,
1.394351
],
[
0.35837,
-0.173376,
-1.905699
],
[
0.494556,
-0.361354,
1.443283
],
[
0.064684,
-1.220049,
0.029638
],
[
0.476861,
1.463428,
0.278408
],
[
-0.23273,
-1.294421,
0.67786
],
[
-1.205... | [
[
0.00004725521279179125,
-0.000001599905772647086,
9.237350144270924e-7
],
[
-0.000001599905772647086,
0.00004405871643921501,
-0.000006451968853867937
],
[
9.237350144270924e-7,
-0.000006451968853867937,
0.000044054754569656685
]
] | false | null | null | null | null | null | 2.690667 | 1.170589 | null | CO_1742593189989777485251287 | 1742593189989777485251287795893281070704777283144702242457615144750573327299217965355099522957119659898203806365516423724837259055430434190652289255147174 | 9879737965417680047626274840983445296229410621580211132071833482476246738104880058251729891088894611159450895783289071059148297798243410456535396775507297 | [
[
9.901514638,
0,
0
],
[
0,
9.901514638,
0
],
[
0,
0,
6.601009759
]
] | [
[
6.60101,
3.3005,
0
],
[
3.3005,
3.3005,
3.3005
],
[
3.3005,
3.3005,
0
],
[
4.95076,
8.25126,
1.65025
],
[
6.60101,
0,
0
],
[
4.95076,
1.65025,
4.95076
],
[
1.65025,
1.65025,
4.95076
],
[
6.60101,
... | [
true,
true,
true
] | Ir13Sc15Ti8 | Ir13Sc15Ti8 | A15B13C8 | [
"Ir",
"Sc",
"Ti"
] | [
0.3611111111111111,
0.4166666666666667,
0.2222222222222222
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
22,
22,
22,
22,
22,
22,
22,
22,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3868",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3868",
"bcc_class_1__28"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/9113/MD_5062373436318738294509113.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 3868, "hash": "5062373436318738294509113107375893703115584277214198532603799284065802117566339930961557203573113577129505477309660277713288987132339895945882421011415159", "id": "MD_5062373436318738294509113"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4922976224677997646951982 | 4922976224677997646951982115512057971581013313369964162441539931445809291408776918898721347014825026902506100135792198822778340032228853074262562873915116 | 2025-04-16T22:04:30 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -299.775497 | [
[
-0.915407,
-0.33508,
-0.334178
],
[
0.683666,
0.142476,
-1.507135
],
[
1.988054,
-1.768041,
-0.686782
],
[
0.861397,
0.273783,
-1.423811
],
[
0.374394,
1.233646,
0.183228
],
[
0.045147,
0.409568,
0.719823
],
[
1.48... | [
[
0.00009698094147865373,
0.000002976357427431748,
0.0000011449569284970625
],
[
0.000002976357427431748,
0.00010482157093440151,
-0.0000061207612335634855
],
[
0.0000011449569284970625,
-0.0000061207612335634855,
0.00010504509517384905
]
] | false | null | null | null | null | null | 4.20961 | 1.522608 | null | CO_5356681957593685068878301 | 5356681957593685068878301742861814077501960543371817322433491318020990224014084025125389215686540766798203617266061917422367516403083440284519752500302103 | 2456329126368970194793470054973473918491769882230899397086353428092193449913790928965218628253127731282002813914993534983042888893567726502922175135935827 | [
[
10.231003346,
0,
0
],
[
0,
10.231003346,
0
],
[
0,
0,
6.820668898
]
] | [
[
9.94778,
3.40446,
3.64713
],
[
5.12925,
8.60061,
5.55839
],
[
3.28935,
0.21408,
0.34992
],
[
3.51522,
3.47434,
6.71997
],
[
1.49327,
5.08779,
5.04283
],
[
5.1512,
1.65584,
1.97034
],
[
8.27365,
5.0407,
1.40... | [
true,
true,
true
] | Fe8Ir6LuNb6Ni5Sc5W5 | Fe8Ir6LuNb6Ni5Sc5W5 | A8B6C6D5E5F5G | [
"Fe",
"Ir",
"Lu",
"Nb",
"Ni",
"Sc",
"W"
] | [
0.2222222222222222,
0.16666666666666666,
0.027777777777777776,
0.16666666666666666,
0.1388888888888889,
0.1388888888888889,
0.1388888888888889
] | [
21,
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
41,
41,
41,
41,
41,
41,
71,
74,
74,
74,
74,
74,
77,
77,
77,
77,
77,
77
] | 36 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1715",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1715",
"bcc_class_3__507"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3293/MD_1998050568215835219633293.json | null | {"class": 3, "crystal": "bcc", "hea25s_name": 1658, "hash": "1998050568215835219633293613792484692298957097776502001020194505128500466805186250145639151468104482978585233179306458723838518151144108830406911909315255", "id": "MD_1998050568215835219633293"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4922075966710649488941192 | 4922075966710649488941192370644410391533787884646315421795651251829175984310512007105822745311616370324672416963380561900015775772040622167847860811396758 | 2025-04-16T17:32:52 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -289.422531 | [
[
-1.87262445,
1.95900335,
-9.97729603
],
[
-1.1454115,
-1.32776826,
4.94626579
],
[
1.0909826,
-1.40462855,
-7.34665088
],
[
-4.05550801,
-2.04432762,
1.57970155
],
[
1.9598171,
-1.24293922,
-0.57493512
],
[
-1.91328316,
5.4843... | [
[
-0.00007214910496271977,
-9.843622927331253e-7,
-3.523673150430332e-8
],
[
-9.843622927331253e-7,
-0.00008391117012168787,
4.60109399353619e-7
],
[
-3.523673150430332e-8,
4.60109399353619e-7,
-0.00006440825865892147
]
] | false | null | null | null | null | null | 10.338803 | 3.726993 | null | CO_7347324200058199151976076 | 7347324200058199151976076138976605943537359333876569949165068558218236658922483728602733428455790437684066397191105257448429468374459898628596560622478999 | 6272977565130764678116803747564195829208705607883103391389862505017103035976948068290914724013800120883528750568453979807571420497241147160354684333386730 | [
[
10.47194902,
0,
0
],
[
0,
7.40478616,
0
],
[
0,
0,
26.17065513
]
] | [
[
0.00382017,
4.91742349,
0.07997176
],
[
0.01506568,
2.47084674,
4.97872427
],
[
3.49743033,
0.01619227,
0.0045885
],
[
0.04135059,
4.92479006,
2.46724584
],
[
1.72829979,
3.70607215,
1.23445803
],
[
0.01735275,
7.37665752,
... | [
true,
true,
true
] | Au3CoCu4FeIr2LuMn2Mo2Nb2Ni5Pd6Pt2RhRuScTi6VWY2Zr | Au3CoCu4FeIr2LuMn2Mo2Nb2Ni5Pd6Pt2RhRuScTi6VWY2Zr | A6B6C5D4E3F2G2H2I2J2K2LMNOPQRST | [
"Au",
"Co",
"Cu",
"Fe",
"Ir",
"Lu",
"Mn",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Rh",
"Ru",
"Sc",
"Ti",
"V",
"W",
"Y",
"Zr"
] | [
0.06666666666666667,
0.022222222222222223,
0.08888888888888889,
0.022222222222222223,
0.044444444444444446,
0.022222222222222223,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.1111111111111111,
0.13333333333333333,
0.044444444444444446,
0.022222222222222223,
0.0222222... | [
39,
39,
71,
40,
21,
22,
22,
22,
22,
22,
22,
25,
25,
41,
41,
23,
26,
27,
29,
29,
29,
29,
28,
28,
28,
28,
28,
42,
42,
77,
77,
46,
46,
46,
46,
46,
46,
44,
78,
78,
45,
74,
79,
79,
79
] | 45 | 20 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__648",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__648",
"data__dataset_A_surface_random__surface_random_train_step_3.xyz__648",
"data__dataset_A_surface_random__surface_random_train_step_2.xyz__648",
"data__data__dataset... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0181/MD_1273129111349098223100181.json | null | {"class": 2, "crystal": "fcc", "energy_sigma_towards_zero": -289.42011538, "origin": "basf", "surf": 110, "vacuum, A": 20, "hash": "12731291113490982231001817757736888548435464744631304668880536208978921301061434464689689024028754819765875396550622824393463785568157860175428440434675196", "id": "MD_12731291113490982231... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4921348144073614096879200 | 4921348144073614096879200155654684672831202011341887666235872326484297227637007068869795295259737922139433808732080288994829694139714228236699339056722077 | 2025-04-16T20:22:20 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -344.141953 | [
[
-0.2206911,
-0.31511385,
-0.75872426
],
[
0.81901126,
-0.42609116,
1.15929924
],
[
0.97566973,
0.59911321,
-0.39034729
],
[
-0.80902022,
0.90577855,
-0.07445833
],
[
0.08591275,
0.22650276,
-0.21000868
],
[
-0.11902462,
-0.608... | [
[
0.000010794375375560415,
0.0000027699712812608904,
-0.0000020933990224271704
],
[
0.0000027699712812608904,
0.00000999577338546953,
-1.971762057750744e-7
],
[
-0.0000020933990224271704,
-1.971762057750744e-7,
0.000006738812261360738
]
] | false | null | null | null | null | null | 3.012303 | 1.276494 | null | CO_1010351015021343065558423 | 10103510150213430655584231136128940800444037841322605855635782461197940927893421937907963585906341152507818534523227701507274349086796679265948400914801301 | 9442834032436780176580342585814540349542304084112860718415102790888381334677461971543571035065981589712409482585290497745068794730175106338167992809151279 | [
[
8.51079945,
0,
0
],
[
0,
8.51079945,
0
],
[
0,
0,
28.02405867
]
] | [
[
5.61667103,
2.90704977,
18.45518359
],
[
2.59944207,
5.74065483,
18.21086704
],
[
4.01190873,
6.57990646,
16.06574193
],
[
8.48596264,
5.72782633,
17.99157598
],
[
7.13706331,
1.48165716,
11.65262555
],
[
1.15845853,
7.1934148... | [
true,
true,
true
] | Ag2Au2Co2Cr2Cu2Fe2Hf2IrLuMn2Mo2Nb2Ni2Pd2PtRhRu2Sc2TaTi2V2W2Y2Zn2Zr2 | Ag2Au2Co2Cr2Cu2Fe2Hf2IrLuMn2Mo2Nb2Ni2Pd2PtRhRu2Sc2TaTi2V2W2Y2Zn2Zr2 | A2B2C2D2E2F2G2H2I2J2K2L2M2N2O2P2Q2R2S2T2UVWXY | [
"Ag",
"Au",
"Co",
"Cr",
"Cu",
"Fe",
"Hf",
"Ir",
"Lu",
"Mn",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Rh",
"Ru",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Y",
"Zn",
"Zr"
] | [
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.022222222222222223,
0.022222222222222223,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.04... | [
47,
47,
79,
79,
27,
27,
24,
24,
29,
29,
26,
26,
72,
72,
77,
71,
25,
25,
42,
42,
41,
41,
28,
28,
46,
46,
78,
45,
44,
44,
21,
21,
73,
22,
22,
23,
23,
74,
74,
39,
39,
30,
30,
40,
40
] | 45 | 25 | 3 | [
1,
1,
1
] | [
"data__dataset_D_cantor__cantor_train.xyz__226",
"data__data__dataset_D_cantor__cantor_train.xyz__226"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4921032277670906507657410 | 4921032277670906507657410464451638654564575885531174274176735248553367085478116490077096368029484973022793272377638090030722706250470966273765610454597931 | 2025-04-16T21:21:56 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -367.68272 | [
[
0.434583,
-0.021402,
-0.734023
],
[
-0.19758,
0.02256,
-0.714128
],
[
0.200555,
-1.539526,
0.435723
],
[
-0.519821,
0.583571,
-0.219749
],
[
-0.061812,
0.432228,
-0.644796
],
[
-0.183716,
-1.091872,
0.035664
],
[
-... | [
[
-0.00015584627082015313,
-0.0000014521907579834284,
-0.0000014419062588349487
],
[
-0.0000014521907579834284,
-0.0001582939076002626,
0.0000032310740853193803
],
[
-0.0000014419062588349487,
0.0000032310740853193803,
-0.00015744117069075257
]
] | false | null | null | null | null | null | 2.551387 | 1.41006 | null | CO_1245208788754734601399737 | 12452087887547346013997372503681549501781574692502055254336702449424305390830723868775968336448928006272803373752310748509750404734381320800498316864727090 | 9956833880765328648847728122786819923396321147377741645845503352215057153334779389580805778500553836430557974728361946117940171655995770014560301423390313 | [
[
8.934799705,
0,
0
],
[
0,
8.934799705,
0
],
[
0,
0,
5.956533137
]
] | [
[
1.48913,
4.4674,
1.48913
],
[
5.95653,
2.97827,
2.97827
],
[
2.97827,
5.95653,
0
],
[
1.48913,
1.48913,
1.48913
],
[
2.97827,
0,
2.97827
],
[
7.44567,
4.4674,
1.48913
],
[
4.4674,
4.4674,
1.48913
],
[
... | [
true,
true,
true
] | Rh12Ta14V10 | Rh6Ta7V5 | A7B6C5 | [
"Rh",
"Ta",
"V"
] | [
0.3333333333333333,
0.3888888888888889,
0.2777777777777778
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 36 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3158",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3158",
"bcc_class_1__15573"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8956/MD_8171238435512019749858956.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 3158, "hash": "8171238435512019749858956161538731872923216307170390288825434682797396201241804651176429163471711448919174816020373898583594241091050272090881891932922626", "id": "MD_8171238435512019749858956"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4925314152850649507879939 | 4925314152850649507879939709642352643310283872117907374169974808313173134904651108781572877795094441804743332405447428253607859903418652617865064817786430 | 2025-04-16T17:06:57 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -375.325238 | [
[
1.482441,
-0.804518,
2.063826
],
[
0.423603,
-0.543728,
-1.511676
],
[
0.620227,
-0.304787,
-0.934988
],
[
0.113014,
-0.26526,
-1.631855
],
[
0.892499,
-0.718673,
-0.260362
],
[
-1.971981,
0.758019,
0.487106
],
[
-... | [
[
0.00006506211016460211,
4.7617231057461357e-7,
3.2451100892708856e-7
],
[
4.7617231057461357e-7,
0.00006510068093205252,
0.000003995068233237604
],
[
3.2451100892708856e-7,
0.000003995068233237604,
0.00007047423045039916
]
] | false | null | null | null | null | null | 3.225254 | 1.145588 | null | CO_1109318290498196077744439 | 11093182904981960777444394264701863405187839583338451611403289762301421990309012527991680433932640623168069050405662821491546785629135163679943178856703925 | 13154342070754729326340336073407860573085441306293644275724789735397987443516165740186773486836516264327266824501996378797004604920359484227433937168677455 | [
[
8.303492937,
0,
0
],
[
0,
8.303492937,
0
],
[
0,
0,
12.455239405
]
] | [
[
4.25609,
4.30662,
12.22447
],
[
4.0172,
2.04872,
10.53039
],
[
1.86547,
4.1073,
10.42947
],
[
6.28153,
0.01177,
10.33508
],
[
4.12448,
4.18273,
4.29185
],
[
6.32624,
8.23286,
2.0581
],
[
2.08358,
2.13698,
4... | [
true,
true,
true
] | Ag2Au2Co3Cr3CuFeHf2Ir2Mn2MoNb3NiPtRh4RuSc3Ta2Ti2V2W2Y2Zn3Zr3 | Ag2Au2Co3Cr3CuFeHf2Ir2Mn2MoNb3NiPtRh4RuSc3Ta2Ti2V2W2Y2Zn3Zr3 | A4B3C3D3E3F3G3H2I2J2K2L2M2N2O2P2Q2RSTUVW | [
"Ag",
"Au",
"Co",
"Cr",
"Cu",
"Fe",
"Hf",
"Ir",
"Mn",
"Mo",
"Nb",
"Ni",
"Pt",
"Rh",
"Ru",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Y",
"Zn",
"Zr"
] | [
0.041666666666666664,
0.041666666666666664,
0.0625,
0.0625,
0.020833333333333332,
0.020833333333333332,
0.041666666666666664,
0.041666666666666664,
0.041666666666666664,
0.020833333333333332,
0.0625,
0.020833333333333332,
0.020833333333333332,
0.08333333333333333,
0.020833333333333332,
... | [
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
29,
30,
30,
30,
39,
39,
40,
40,
40,
41,
41,
41,
42,
44,
45,
45,
45,
45,
47,
47,
72,
72,
73,
73,
74,
74,
77,
77,
78,
79,
79
] | 48 | 23 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_val.xyz__147",
"data__data__dataset_O_bulk_random__bulk_random_val.xyz__147",
"fcc_class_4__15718"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8918/MD_7371031851970420388248918.json | null | {"class": 4, "crystal": "fcc", "hea25s_name": 131, "hash": "7371031851970420388248918764534844440474988834717800446814652743005400399896363876108956988035832213562680662245474545202518103209001827695142288891040623", "id": "MD_7371031851970420388248918"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4925341637690302088769535 | 492534163769030208876953528922885634832017115020394978035291656456008204829207106377596050488527607216708150880700915678656664919888648305953642744799787 | 2025-04-16T18:41:35 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -443.623451 | [
[
0.294395,
0.031473,
-0.196956
],
[
1.00386,
0.59676,
1.153211
],
[
-0.800102,
-0.76349,
0.385421
],
[
0.492605,
0.530317,
-0.926246
],
[
0.001217,
-0.009865,
-0.175295
],
[
0.823535,
-0.475198,
-0.241234
],
[
-1.62... | [
[
-0.00012554550287364674,
-1.9793765217206716e-7,
-0.00000344413852165567
],
[
-1.9793765217206716e-7,
-0.00013559654778709968,
-8.729747780995577e-8
],
[
-0.00000344413852165567,
-8.729747780995577e-8,
-0.00013028745948368098
]
] | false | null | null | null | null | null | 4.038181 | 1.949777 | null | CO_8074764969695829450143264 | 8074764969695829450143264198768674258914799236605579829143575043211297283340540048156703347822513774228969229239923415551443872660072359856950458878329206 | 11971674690756770984847890816254452756273288485615237035615827432788352665167893619163543278290495832101620295215074122809027543762569223223631232179481764 | [
[
7.69938203,
0,
0
],
[
0,
7.69938203,
0
],
[
0,
0,
11.549073044
]
] | [
[
0,
1.92485,
1.92485
],
[
5.77454,
1.92485,
3.84969
],
[
0,
3.84969,
3.84969
],
[
5.77454,
5.77454,
0
],
[
0,
1.92485,
9.62423
],
[
5.77454,
3.84969,
5.77454
],
[
1.92485,
1.92485,
0
],
[
5.77454,
... | [
true,
true,
true
] | NbNi13W15Zr19 | NbNi13W15Zr19 | A19B15C13D | [
"Nb",
"Ni",
"W",
"Zr"
] | [
0.020833333333333332,
0.2708333333333333,
0.3125,
0.3958333333333333
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
41,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 48 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1523",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1523",
"fcc_class_1__6582"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0700/MD_8727494415082350343270700.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 1520, "hash": "8727494415082350343270700241074480689550822189503341523356761784322406000506012144048705690606406881959819524703687204027358384780561590493505831484562387", "id": "MD_8727494415082350343270700"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4929915015321250313741909 | 4929915015321250313741909638046708283901930128913349058700137245772736964892335642374960904555976133678520885727559625181596249549072556852561194080188993 | 2025-04-16T16:25:16 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -310.952223 | [
[
1.04556,
1.013971,
1.607048
],
[
0.559882,
-0.443415,
-1.252502
],
[
-0.341666,
0.232862,
0.454374
],
[
0.391122,
-0.199962,
0.123053
],
[
0.509391,
0.016443,
0.193663
],
[
-0.772204,
0.625059,
-0.411436
],
[
-0.94... | [
[
0.00006352447625517033,
-0.00000665453453065682,
-2.995555159175577e-7
],
[
-0.00000665453453065682,
0.00006357805304183284,
-0.000002985960188947279
],
[
-2.995555159175577e-7,
-0.000002985960188947279,
0.000068450396843723
]
] | false | null | null | null | null | null | 2.807179 | 1.401151 | null | CO_3505712409769812087183854 | 3505712409769812087183854305611927909767730287250264811347881910225427187394535823646224538373387192665509791286408130976070530158154968481328410842989257 | 8045469608899754395403509697535946728018881981006849422959106031229413618679585345337815344727000421089964073990690877682120158180874320367637477073326818 | [
[
9.315314097,
0,
0
],
[
0,
9.315314097,
0
],
[
0,
0,
6.210209398
]
] | [
[
1.42772,
7.71996,
4.58454
],
[
4.64165,
4.69511,
1.73722
],
[
3.09028,
9.19313,
6.08498
],
[
3.1555,
6.26579,
0.00215
],
[
6.03809,
6.02403,
0.01095
],
[
7.75857,
7.63736,
1.66501
],
[
7.6613,
4.77844,
4.77... | [
true,
true,
true
] | Au3Ir6Mn12Nb6Ni5RhTi2W | Au3Ir6Mn12Nb6Ni5RhTi2W | A12B6C6D5E3F2GH | [
"Au",
"Ir",
"Mn",
"Nb",
"Ni",
"Rh",
"Ti",
"W"
] | [
0.08333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.1388888888888889,
0.027777777777777776,
0.05555555555555555,
0.027777777777777776
] | [
22,
22,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
28,
28,
28,
28,
28,
41,
41,
41,
41,
41,
41,
45,
74,
77,
77,
77,
77,
77,
77,
79,
79,
79
] | 36 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__838",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__838",
"bcc_class_2__13280"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/9867/MD_2260153390721015746249867.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 836, "hash": "2260153390721015746249867218954410067120068489309637728057744171757317478108666707073239401680624508607958942523901217182047396078907055542871863980943798", "id": "MD_2260153390721015746249867"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4928958151778946814002785 | 492895815177894681400278529738439194069599314358915773895795744420569692237862997276889381052363821969103960784224364236375111639582024962795760935269674 | 2025-04-16T17:26:50 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -345.621835 | [
[
-2.108992,
1.981975,
2.513348
],
[
-4.124451,
2.606591,
2.818983
],
[
0.663067,
-1.159729,
0.21358
],
[
0.145431,
3.342582,
0.584961
],
[
0.41494,
-2.258898,
-0.632519
],
[
0.799986,
-0.709785,
0.428464
],
[
2.0363... | [
[
-0.00038802793542492945,
0.0000033242306111290764,
0.0000029803426708517836
],
[
0.0000033242306111290764,
-0.00039694966441900686,
-0.000009585414214505478
],
[
0.0000029803426708517836,
-0.000009585414214505478,
-0.0004086047133221918
]
] | false | null | null | null | null | null | 7.209785 | 3.388799 | null | CO_1040212013700803875202699 | 10402120137008038752026996085572927180421095577651321505485163036256853575661172541213342338474106081536874873123439106750157861847717259873880004770493570 | 7078383876565943268639432777372095990737021893455653203580991844479713751991260726009304405096438373264912675881393085328377248952649198935528594997355958 | [
[
7.036235786,
0,
0
],
[
0,
7.036235786,
0
],
[
0,
0,
10.554353678
]
] | [
[
0.05296,
6.96654,
3.54497
],
[
1.8169,
1.76945,
10.43647
],
[
3.46191,
3.57798,
3.47592
],
[
5.35949,
6.88927,
1.83553
],
[
5.32232,
3.54554,
1.795
],
[
0.00581,
3.5318,
3.51696
],
[
5.32454,
7.0177,
5.2548... | [
true,
true,
true
] | AuCr7Cu5Fe3Ir5LuMo4RhSc3Ti5W7Zn6 | AuCr7Cu5Fe3Ir5LuMo4RhSc3Ti5W7Zn6 | A7B7C6D5E5F5G4H3I3JKL | [
"Au",
"Cr",
"Cu",
"Fe",
"Ir",
"Lu",
"Mo",
"Rh",
"Sc",
"Ti",
"W",
"Zn"
] | [
0.020833333333333332,
0.14583333333333334,
0.10416666666666667,
0.0625,
0.10416666666666667,
0.020833333333333332,
0.08333333333333333,
0.020833333333333332,
0.0625,
0.10416666666666667,
0.14583333333333334,
0.125
] | [
21,
21,
21,
22,
22,
22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
26,
26,
26,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
42,
42,
42,
42,
45,
71,
74,
74,
74,
74,
74,
74,
74,
77,
77,
77,
77,
77,
79
] | 48 | 12 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1780",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1780",
"fcc_class_4__3321"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3750/MD_3469419487799008764973750.json | null | {"class": 4, "crystal": "fcc", "hea25s_name": 1186, "hash": "3469419487799008764973750188222165247930629498805693248500468804196071885646797233623039647988276865254767559841463742548054307161551246844413880632491702", "id": "MD_3469419487799008764973750"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4914112286156797246556127 | 4914112286156797246556127862730973365623961625884023682166914377148980859404683786213155373549359770159084313238870501251289289689724962636434154099217936 | 2025-04-16T21:27:46 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -326.666245 | [
[
0.261965,
0.426552,
-0.282489
],
[
-0.02274,
-0.305475,
0.254133
],
[
0.094156,
0.533811,
0.077453
],
[
0.336328,
0.296307,
-0.211888
],
[
0.678343,
-0.498179,
-0.334803
],
[
0.084598,
0.457977,
-0.563124
],
[
-0.1... | [
[
0.00005760085406683746,
0.0000013834365437896709,
-0.000004229854778381441
],
[
0.0000013834365437896709,
0.000056016624364104574,
0.0000015183115170921962
],
[
-0.000004229854778381441,
0.0000015183115170921962,
0.00005396080362769049
]
] | false | null | null | null | null | null | 2.800305 | 1.0389 | null | CO_5652895663394261467926016 | 5652895663394261467926016794337206760528454099700395912986790718726124570254507547976405592921869861507942723764442462087047914678071528700353749368648830 | 11619608648196675626633916699216660754630730058550336215227960262264976243108763789267358794606394114028137073289253311909990096246552386876501824948430961 | [
[
8.78230801,
0,
0
],
[
0,
8.78230801,
0
],
[
0,
0,
13.173462015
]
] | [
[
0,
2.19558,
6.58673
],
[
6.58673,
6.58673,
8.78231
],
[
6.58673,
0,
6.58673
],
[
6.58673,
4.39115,
10.97789
],
[
4.39115,
6.58673,
10.97789
],
[
4.39115,
2.19558,
6.58673
],
[
2.19558,
4.39115,
6.58673
],... | [
true,
true,
true
] | Ag3Co4Cr10Lu15Rh7Zr9 | Ag3Co4Cr10Lu15Rh7Zr9 | A15B10C9D7E4F3 | [
"Ag",
"Co",
"Cr",
"Lu",
"Rh",
"Zr"
] | [
0.0625,
0.08333333333333333,
0.20833333333333334,
0.3125,
0.14583333333333334,
0.1875
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
40,
40,
40,
40,
40,
40,
40,
40,
40,
45,
45,
45,
45,
45,
45,
45,
47,
47,
47,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71
] | 48 | 6 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3158",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3158",
"fcc_class_1__11601"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5137/MD_7709753810355328510495137.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 3152, "hash": "7709753810355328510495137532422986166209756032394999714536674309904097524444584168334820261920091413872787374859330482300422849721069524891569436469601069", "id": "MD_7709753810355328510495137"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4916542455580259259633790 | 491654245558025925963379036663710799658790081546794773219845131511490805187541205695938526100092292647209226502346255930905288774906762763397315890307230 | 2025-04-16T21:27:46 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -381.470148 | [
[
1.94998158,
-1.89646536,
-1.93225487
],
[
1.30297301,
0.43801158,
-0.32945937
],
[
-1.21237172,
-0.40255186,
-0.95897261
],
[
-0.46337427,
1.31425586,
-0.93301096
],
[
-0.65963046,
-0.46702354,
-0.48645642
],
[
0.96213769,
1.6... | [
[
0.00001262400039206464,
1.853274537843289e-8,
2.1956485141417657e-7
],
[
1.853274537843289e-8,
0.000005911203784167322,
2.963811896728049e-8
],
[
2.1956485141417657e-7,
2.963811896728049e-8,
0.000005664885814474838
]
] | false | null | null | null | null | null | 3.336558 | 1.267381 | null | CO_4722435795803639238207636 | 4722435795803639238207636447699736895682754656593271463879398353099491427928919982106470352981846182949791634033494200667990511270149191803134580357268521 | 1716647138835417656923365861006478864362087827581177982655795423533060194348282055165608884344145337676230256689521458140536096417143761566593169070469901 | [
[
9.32221009,
0,
0
],
[
4.66110504,
6.59179797,
0
],
[
0,
0,
30.98632995
]
] | [
[
1.55370166,
2.19726597,
0
],
[
6.21480676,
0,
4.39453213
],
[
1.55370171,
0,
2.19726607
],
[
9.32221013,
4.394532,
0
],
[
9.32221004,
2.19726597,
2.19726607
],
[
0,
0,
8.78906395
],
[
3.10740333,
0,
8.78906... | [
true,
true,
true
] | Au2Co10Hf11Nb4Rh10W5Zn3 | Au2Co10Hf11Nb4Rh10W5Zn3 | A11B10C10D5E4F3G2 | [
"Au",
"Co",
"Hf",
"Nb",
"Rh",
"W",
"Zn"
] | [
0.044444444444444446,
0.2222222222222222,
0.24444444444444444,
0.08888888888888889,
0.2222222222222222,
0.1111111111111111,
0.06666666666666667
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
41,
41,
41,
41,
30,
30,
30,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
74,
74,
74,
74,
74,
79,
79
] | 45 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__1360",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__1360",
"data__data__dataset_A_surface_random__surface_random_train_step_4.xyz__1360",
"data__data__dataset_A_surface_random__surface_random_train_step_5.xyz__1360"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/4641/MD_4268962090473243534394641.json | null | {"class": 1, "crystal": "bcc", "energy_sigma_towards_zero": -381.47428413, "origin": "basf", "surf": 110, "vacuum, A": 20, "hash": "4268962090473243534394641572364191481366286320668933701868778637169389688297456236279235150008629686958158642365218852337387414459587115063480021303261358", "id": "MD_426896209047324353439... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4916015362251466944603596 | 4916015362251466944603596377367256003395536010887933883700694176467640704965365115509619256480703608122987682469365794914168560320051295417656743382705477 | 2025-04-16T15:42:26 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -286.937445 | [
[
-0.342072,
1.048308,
-0.010238
],
[
-5.374735,
-3.31948,
2.643162
],
[
0.563689,
2.072438,
1.386927
],
[
-0.307988,
1.7857,
-0.004951
],
[
0.165683,
4.305548,
0.548316
],
[
3.160423,
0.586371,
-0.918734
],
[
-0.225... | [
[
-0.00031187195161143665,
-0.000041558893617214254,
0.000004951043594237734
],
[
-0.000041558893617214254,
-0.000337220480001115,
0.000009760024752699859
],
[
0.000004951043594237734,
0.000009760024752699859,
-0.0003312690584999323
]
] | false | null | null | null | null | null | 49.027927 | 11.203754 | null | CO_9251473825106987044394035 | 9251473825106987044394035325461301901129730009627754792268485326929112456489927294164704434398116966438085227174741581254088635355216965005365137195531709 | 10573001336209172927554445404333885827058046851422657998234747536949917910768904144595967845362878539026721134266450820172636585813479286034059464480940461 | [
[
9.024963756,
0,
0
],
[
0,
9.024963756,
0
],
[
0,
0,
6.016642504
]
] | [
[
7.45013,
1.52662,
1.51685
],
[
1.70684,
4.59968,
4.52495
],
[
8.91415,
0.03681,
3.17433
],
[
1.65108,
4.45186,
1.51599
],
[
2.82778,
8.7203,
0.03075
],
[
4.33656,
4.46683,
4.56312
],
[
4.60495,
1.27568,
1.5... | [
true,
true,
true
] | Au4Mo6Pd6Ta3Ti8VW8 | Au4Mo6Pd6Ta3Ti8VW8 | A8B8C6D6E4F3G | [
"Au",
"Mo",
"Pd",
"Ta",
"Ti",
"V",
"W"
] | [
0.1111111111111111,
0.16666666666666666,
0.16666666666666666,
0.08333333333333333,
0.2222222222222222,
0.027777777777777776,
0.2222222222222222
] | [
22,
22,
22,
22,
22,
22,
22,
22,
23,
42,
42,
42,
42,
42,
42,
46,
46,
46,
46,
46,
46,
73,
73,
73,
74,
74,
74,
74,
74,
74,
74,
74,
79,
79,
79,
79
] | 36 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__757",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__757",
"bcc_class_3__6461"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0605/MD_7956609323793053924400605.json | null | {"class": 3, "crystal": "bcc", "hea25s_name": 752, "hash": "7956609323793053924400605186061669260277095377409287372637944200143497752016265752668869818028744151916353508104399878364676527633764152046040417994831790", "id": "MD_7956609323793053924400605"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4926582690954655816783417 | 4926582690954655816783417074951597724009022309349411238010730677687522047248290970298105034713920297443591612179489071556966422929123195080662996416984621 | 2025-04-16T22:03:29 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -524.262902 | [
[
0.09780953,
-0.31128469,
-0.20978688
],
[
0.30681868,
0.15540794,
0.36058938
],
[
0.44881119,
0.03004328,
-0.39561002
],
[
-0.55959495,
0.20521009,
0.58216017
],
[
0.43861215,
-0.04248048,
-0.5999404
],
[
-0.10597907,
-0.05424... | [
[
0.000011074262978923449,
-4.061356388152588e-7,
-4.990492946193058e-7
],
[
-4.061356388152588e-7,
0.000011273962463190743,
-2.5297996827631075e-7
],
[
-4.990492946193058e-7,
-2.5297996827631075e-7,
-0.0000015512806334035684
]
] | false | null | null | null | null | null | 2.623377 | 1.146737 | null | CO_2273459247335740156505834 | 2273459247335740156505834519995674864047167203961639729161839571611077620355451427214886223059846101272462750388745076792463780781460042117706714019042694 | 746864602663559303454967932439389706432508053315025587433081963533252453316955481206825006511387363875073945335898108047397999466969765326571250913093752 | [
[
14.4020941,
0,
0
],
[
7.20104705,
12.47257935,
0
],
[
0,
0,
25.87963029
]
] | [
[
9.79299776,
6.1887346,
0.83189632
],
[
11.86764743,
4.17739909,
1.87848487
],
[
16.6787901,
4.33126832,
5.0507261
],
[
7.94613507,
9.22562096,
0.43978912
],
[
7.07365304,
3.72834258,
4.9681662
],
[
12.05891436,
9.79495367,
... | [
true,
true,
true
] | Mo9Sc11Ti11W23 | Mo9Sc11Ti11W23 | A23B11C11D9 | [
"Mo",
"Sc",
"Ti",
"W"
] | [
0.16666666666666666,
0.2037037037037037,
0.2037037037037037,
0.42592592592592593
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
42,
42,
42,
42,
42,
42,
42,
42,
42,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
... | 54 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_C_surface_md__surface_md_train_step_5.xyz__601",
"data__data__dataset_C_surface_md__surface_md_train_step_5.xyz__601"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4918682094146499238666923 | 4918682094146499238666923815553617023248868355339867342094997566552433244950069057549629572177757093461810138104153316063215511168020037049445441580678404 | 2025-04-16T19:56:50 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -379.665014 | [
[
0.30369247,
1.00637566,
0.6817864
],
[
0.27261961,
-0.58264125,
1.03517034
],
[
-0.01499915,
0.96182686,
-0.2902831
],
[
1.89046929,
0.41903431,
-0.09128191
],
[
0.10204133,
-1.23839259,
0.6286811
],
[
0.09988016,
0.28287258,
... | [
[
-0.00002097535400457837,
-2.65386646554574e-7,
-7.043484938907643e-8
],
[
-2.65386646554574e-7,
-0.00002060276459440681,
-8.083817735480096e-7
],
[
-7.043484938907643e-8,
-8.083817735480096e-7,
-0.000010935324494824983
]
] | false | null | null | null | null | null | 6.744816 | 2.694161 | null | CO_1107301919699610762869818 | 11073019196996107628698189137724346813216787645629366383220923857400480992051088967193949891405217999872924687750782878380770869785332870168029434759390097 | 5739437157485107177768139932294976670766624549525972732581827595301761204107923486349638735382618313771397271458350579971475961396419210791618988980519837 | [
[
12.06324965,
0,
0
],
[
6.03162483,
10.44708065,
0
],
[
0,
0,
24.10400087
]
] | [
[
14.07713795,
8.03360308,
1.69102438
],
[
6.04470477,
8.09649168,
1.66463387
],
[
6.04641298,
5.82622165,
2.52351896
],
[
7.95962622,
2.24087164,
2.5739884
],
[
8.08368221,
6.95107742,
0.99986987
],
[
16.02353683,
6.96777593,
... | [
true,
true,
true
] | Au7Cr18Mo6Ru5W9 | Au7Cr18Mo6Ru5W9 | A18B9C7D6E5 | [
"Au",
"Cr",
"Mo",
"Ru",
"W"
] | [
0.15555555555555556,
0.4,
0.13333333333333333,
0.1111111111111111,
0.2
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
42,
42,
42,
42,
42,
42,
44,
44,
44,
44,
44,
74,
74,
74,
74,
74,
74,
74,
74,
74,
79,
79,
79,
79,
79,
79,
79
] | 45 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__132",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__132",
"data__dataset_A_surface_random__surface_random_train_step_1.xyz__132",
"data__dataset_A_surface_random__surface_random_train_step_3.xyz__132",
"data__dataset_A_sur... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3302/MD_8099319390713777353193302.json | null | {"class": 2, "crystal": "bcc", "energy_sigma_towards_zero": -379.65805352, "origin": "basf", "surf": 111, "vacuum, A": 20, "hash": "8099319390713777353193302213846551436014011261323661876204983102190831889726922417171682038419417825016144418267219183565238422793302815407762555355455049", "id": "MD_809931939071377735319... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4918030191767857600185396 | 4918030191767857600185396882163563355625425155360253262714319779903963172577571490218403578922751255662290495703488007158581739792881196299711031135565402 | 2025-04-16T16:49:28 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -231.025118 | [
[
0.46973906,
0.02187915,
0.07269866
],
[
0.22886691,
0.03149893,
0.06535812
],
[
0.80414726,
-0.19181232,
-0.28543667
],
[
-0.28734286,
-0.9679478,
1.55600939
],
[
-0.04758767,
0.48965028,
0.35583041
],
[
0.07381986,
-1.2068408... | [
[
0.000005195266911418232,
-8.940274517166981e-7,
5.450995692578314e-8
],
[
-8.940274517166981e-7,
-0.0000013714886944166002,
5.9954836457883e-7
],
[
5.450995692578314e-8,
5.9954836457883e-7,
-0.0000021678737282641472
]
] | false | null | null | null | null | null | 3.057348 | 1.251935 | null | CO_2701021254515690029764301 | 2701021254515690029764301327546710043298425513733543021461672831037344792483039853465641906683445269219939642142439890120331178340265006989598034572888843 | 5598979660931239894937214664371162646351798373954378880751934561558767495367010010469455790845847852998383812915669366057251294356635490336538924286741778 | [
[
12.61735595,
0,
0
],
[
6.30867797,
10.92695078,
0
],
[
0,
0,
24.29251166
]
] | [
[
4.68348562,
7.32595022,
4.92607997
],
[
6.35660058,
5.24554522,
2.15098773
],
[
18.11580233,
9.55626752,
1.40788296
],
[
5.59096763,
0.13561777,
4.02272794
],
[
10.19931065,
8.85260281,
3.1693512
],
[
7.82622491,
10.1842573,
... | [
true,
true,
true
] | Ir2Nb19YZn23 | Ir2Nb19YZn23 | A23B19C2D | [
"Ir",
"Nb",
"Y",
"Zn"
] | [
0.044444444444444446,
0.4222222222222222,
0.022222222222222223,
0.5111111111111111
] | [
39,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
77,
77
] | 45 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_C_surface_md__surface_md_train_step_5.xyz__794",
"data__data__dataset_C_surface_md__surface_md_train_step_5.xyz__794"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4904303874046115604026719 | 4904303874046115604026719433669628720316740059189187427507491328231909309925473603418363471788250270053052883098725299491260615365891366331027020286961074 | 2025-04-16T16:25:53 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -357.619396 | [
[
-1.187147,
-0.304816,
1.143382
],
[
-2.265636,
-1.370793,
0.174367
],
[
-0.828655,
-2.90937,
-1.467966
],
[
0.88863,
-0.583121,
0.771031
],
[
1.485886,
-0.396152,
0.88039
],
[
-0.194141,
0.388361,
0.518376
],
[
-1.... | [
[
-0.0000016631047990432175,
0.0000036523606729762174,
-0.0000019420328820095633
],
[
0.0000036523606729762174,
0.0000019058150833037234,
-0.000004377519149678079
],
[
-0.0000019420328820095633,
-0.000004377519149678079,
0.000007019797867459759
]
] | false | null | null | null | null | null | 4.508571 | 1.720779 | null | CO_1160568232792233239804170 | 11605682327922332398041705876823284035008753295653017668659211159722712376410488114022177525754289465387781641474088023815461602145152711409172448131819924 | 3695874996983622504182989449990308414342211914550868435555017394212592560418660332258020042744677094973783482325200407844196178195081787209433861562482883 | [
[
7.837455399,
0,
0
],
[
0,
7.837455399,
0
],
[
0,
0,
11.756183099
]
] | [
[
2.00896,
7.83261,
9.5641
],
[
1.95149,
1.93524,
3.95311
],
[
3.94806,
5.94738,
9.96231
],
[
5.90154,
5.83701,
7.88756
],
[
5.8163,
0.04242,
9.76991
],
[
1.90209,
3.91668,
5.91001
],
[
3.94875,
5.84111,
1.98... | [
true,
true,
true
] | Ag3Au2Co3Cr3Cu2FeHfIr3Lu2Mn2MoNb2Ni3Pd4Pt2RhRu2Ti4VW2Y3Zn | Ag3Au2Co3Cr3Cu2FeHfIr3Lu2Mn2MoNb2Ni3Pd4Pt2RhRu2Ti4VW2Y3Zn | A4B4C3D3E3F3G3H3I2J2K2L2M2N2O2P2QRSTUV | [
"Ag",
"Au",
"Co",
"Cr",
"Cu",
"Fe",
"Hf",
"Ir",
"Lu",
"Mn",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Rh",
"Ru",
"Ti",
"V",
"W",
"Y",
"Zn"
] | [
0.0625,
0.041666666666666664,
0.0625,
0.0625,
0.041666666666666664,
0.020833333333333332,
0.020833333333333332,
0.0625,
0.041666666666666664,
0.041666666666666664,
0.020833333333333332,
0.041666666666666664,
0.0625,
0.08333333333333333,
0.041666666666666664,
0.020833333333333332,
0.0... | [
22,
22,
22,
22,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
39,
39,
39,
41,
41,
42,
44,
44,
45,
46,
46,
46,
46,
47,
47,
47,
71,
71,
72,
74,
74,
77,
77,
77,
78,
78,
79,
79
] | 48 | 22 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__90",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__90",
"fcc_class_4__22977"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1227/MD_8380199302619478940451227.json | null | {"class": 4, "crystal": "fcc", "hea25s_name": 83, "hash": "8380199302619478940451227171098585545418307425611868856047502399327469364963700108503174447573746325504144207419206272717037656905141162221511465017509356", "id": "MD_8380199302619478940451227"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4904041517599017010889724 | 4904041517599017010889724911984691110027181563236829240243348976867892424947838089615009982470445689138955888419098415252761584529714280581581894756600735 | 2025-04-16T16:08:33 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -280.649119 | [
[
-0.162196,
-1.35388,
-0.570314
],
[
-1.122886,
-0.274942,
0.253644
],
[
-0.740747,
-0.749737,
1.012691
],
[
-1.37348,
0.294163,
1.578298
],
[
-0.759956,
-1.107247,
0.297174
],
[
0.114781,
-0.730693,
0.755444
],
[
1... | [
[
0.00004496063195374414,
0.000003385922023445488,
0.0000021513224396811265
],
[
0.000003385922023445488,
0.000050477880078185476,
-0.00001033922515000926
],
[
0.0000021513224396811265,
-0.00001033922515000926,
0.000041200252874559954
]
] | false | null | null | null | null | null | 6.234487 | 2.128874 | null | CO_9842311777795624861652261 | 9842311777795624861652261418667834982294567061995346217962715791743309484165908768532074260115555917562487270707921902660118271057580466302266219318488906 | 5109449271423755436185314601968221277016994650989720212599350670386813432276105767578173403670164997326718106656276239965014948266004647115748366374747987 | [
[
9.831962814,
0,
0
],
[
0,
9.831962814,
0
],
[
0,
0,
6.554641876
]
] | [
[
3.08977,
3.35355,
3.47846
],
[
6.45053,
7.01253,
6.48007
],
[
5.17657,
4.84554,
1.32274
],
[
0.01751,
9.72643,
6.45812
],
[
6.74816,
3.1249,
6.52385
],
[
1.69582,
1.68399,
1.27649
],
[
7.96241,
1.44227,
4.9... | [
true,
true,
true
] | Co7Ir6Nb5Ni5RhV5Y7 | Co7Ir6Nb5Ni5RhV5Y7 | A7B7C6D5E5F5G | [
"Co",
"Ir",
"Nb",
"Ni",
"Rh",
"V",
"Y"
] | [
0.19444444444444445,
0.16666666666666666,
0.1388888888888889,
0.1388888888888889,
0.027777777777777776,
0.1388888888888889,
0.19444444444444445
] | [
23,
23,
23,
23,
23,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
39,
39,
39,
39,
39,
39,
39,
41,
41,
41,
41,
41,
45,
77,
77,
77,
77,
77,
77
] | 36 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__212",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__212",
"bcc_class_3__6397"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/7474/MD_9496106171663911830207474.json | null | {"class": 3, "crystal": "bcc", "hea25s_name": 211, "hash": "9496106171663911830207474382071492881038482379444322963395762063057729037179749105788554327467790012323219587767917869373562805234205193035713750925184385", "id": "MD_9496106171663911830207474"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4904988914898273333017307 | 4904988914898273333017307959045969832560913574792885624146567289067408041495027492909942242893123982340832324529988003060103117972501908691870181324718934 | 2025-04-16T16:47:21 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -291.442729 | [
[
0.818343,
0.153261,
-0.053357
],
[
-0.069624,
0.712857,
-0.057285
],
[
0.337786,
0.633597,
0.058081
],
[
-0.227181,
-0.100033,
0.153479
],
[
0.220972,
0.341725,
-0.018908
],
[
0.134178,
0.543821,
0.016529
],
[
-0.5... | [
[
0.00012426197011041116,
-2.792786908918618e-8,
-3.5853556027664246e-7
],
[
-2.792786908918618e-8,
0.0001245944866669709,
-3.300778836555648e-8
],
[
-3.5853556027664246e-7,
-3.300778836555648e-8,
0.00012458597858131166
]
] | false | null | null | null | null | null | 1.387356 | 0.568037 | null | CO_9935096868236943062426021 | 9935096868236943062426021642330819136334993239606428273223778002199095294962681861278489762023924653475007198959613405185309493665359412874935052966255565 | 1592204739882480673501132069403413081373134897505334456694732273239537456766549606089512102944153143497766647753196895250339298895132669082868332116834184 | [
[
7.783907979,
0,
0
],
[
0,
7.783907979,
0
],
[
0,
0,
11.675861968
]
] | [
[
1.82998,
7.77071,
2.02545
],
[
0.08551,
1.88891,
5.78912
],
[
1.94081,
1.89806,
11.62899
],
[
1.88494,
3.86293,
5.79498
],
[
0.02754,
1.96752,
9.72441
],
[
3.84132,
7.70685,
3.8817
],
[
4.00221,
3.9547,
7.8... | [
true,
true,
true
] | Co24Cu14Rh10 | Co12Cu7Rh5 | A12B7C5 | [
"Co",
"Cu",
"Rh"
] | [
0.5,
0.2916666666666667,
0.20833333333333334
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__465",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__465",
"fcc_class_2__12479"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3460/MD_4846458845088165518333460.json | null | {"class": 2, "crystal": "fcc", "hea25s_name": 463, "hash": "4846458845088165518333460098936533326040542078307801918590610541608073048811243610215871321174980434934074261032178391954100415535873847460316670472937634", "id": "MD_4846458845088165518333460"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4906007818782479142483093 | 4906007818782479142483093193660824609322863131469023885666292881713373798629329665754775287715371524530367299476962593825223517631796106690238096082735834 | 2025-04-16T18:46:47 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -294.075143 | [
[
-0.007701,
-0.087871,
-0.141574
],
[
-0.769998,
-1.419427,
-0.275359
],
[
0.659483,
-0.099384,
-0.371193
],
[
-1.149109,
-0.245751,
-0.955151
],
[
1.25048,
-1.425796,
0.496555
],
[
0.841185,
-0.319035,
0.174679
],
[
... | [
[
-0.00016152276896000766,
0.000002642002127084883,
-0.000003848467372648366
],
[
0.000002642002127084883,
-0.00016555922451103066,
0.0000028810505063455514
],
[
-0.000003848467372648366,
0.0000028810505063455514,
-0.00017517199783065725
]
] | false | null | null | null | null | null | 3.562201 | 1.802463 | null | CO_1166413566685580887677015 | 11664135666855808876770154636083037441760106332113088342577228768502250828065072751410365885574204650805426246188109513751972944250071849093675360371991458 | 11980095239644007482449591363251562524294367703259538842257917850683784916830882934866095792748712608702864425753560165809954449779628387723527796007912124 | [
[
8.465253708,
0,
0
],
[
0,
8.465253708,
0
],
[
0,
0,
5.643502472
]
] | [
[
4.23263,
1.41088,
4.23263
],
[
1.41088,
1.41088,
1.41088
],
[
0,
2.82175,
0
],
[
5.6435,
5.6435,
2.82175
],
[
0,
0,
0
],
[
4.23263,
1.41088,
1.41088
],
[
7.05438,
7.05438,
1.41088
],
[
0,
0,
... | [
true,
true,
true
] | Co4Mn8Pd2Rh16V6 | Co2Mn4PdRh8V3 | A8B4C3D2E | [
"Co",
"Mn",
"Pd",
"Rh",
"V"
] | [
0.1111111111111111,
0.2222222222222222,
0.05555555555555555,
0.4444444444444444,
0.16666666666666666
] | [
23,
23,
23,
23,
23,
23,
25,
25,
25,
25,
25,
25,
25,
25,
27,
27,
27,
27,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
46,
46
] | 36 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__708",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__708",
"bcc_class_1__24648"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1302/MD_1293410436779273531301302.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 708, "hash": "12934104367792735313013029213292798115592135927161029796896049762438017228586095699462546909679113069178896700904512464133181156874727008852954543059201570", "id": "MD_1293410436779273531301302"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4906602062898529247065998 | 4906602062898529247065998230288100080633542345473009915119651971795144248522477346106132650721522120868035769829568361850288905878763995099452171564673886 | 2025-04-16T18:34:55 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -348.025361 | [
[
0.36519406,
-0.60130931,
0.38382238
],
[
0.95320476,
0.89261958,
-0.09451554
],
[
0.50591513,
-0.14032777,
0.31869701
],
[
0.59438379,
0.33704265,
0.5574991
],
[
0.28893527,
-0.57885049,
1.110896
],
[
-0.57133372,
0.30325077,
... | [
[
0.000004875888650590602,
-0.0000016994157386922926,
-0.0000011884877228958967
],
[
-0.0000016994157386922926,
0.000006793515956434876,
8.219023760577178e-7
],
[
-0.0000011884877228958967,
8.219023760577178e-7,
-0.000003698240984579383
]
] | false | null | null | null | null | null | 3.420114 | 1.328286 | null | CO_7316575759473892444520849 | 7316575759473892444520849685141013902048994601262561430878856741036208112278883231471339493737582748984241224718924825057797228223138721700210754469994973 | 8787593117463119007102022134344370462900227774481376266959015137625915374609185493086615663531069103004581759075353865138484037045443295027090201769451612 | [
[
8.51079945,
0,
0
],
[
0,
8.51079945,
0
],
[
0,
0,
28.02405867
]
] | [
[
4.61998859,
3.48599877,
18.20142545
],
[
0.67671928,
3.58075487,
18.5398877
],
[
3.67613361,
7.93495144,
18.13770239
],
[
4.82776673,
1.47240022,
10.39249628
],
[
7.88536608,
7.49486677,
12.80874996
],
[
6.6116474,
6.68386894,... | [
true,
true,
true
] | Ag2Au2Co2Cr2Cu2Fe2Hf2IrLuMn2Mo2Nb2Ni2Pd2PtRhRu2Sc2TaTi2V2W2Y2Zn2Zr2 | Ag2Au2Co2Cr2Cu2Fe2Hf2IrLuMn2Mo2Nb2Ni2Pd2PtRhRu2Sc2TaTi2V2W2Y2Zn2Zr2 | A2B2C2D2E2F2G2H2I2J2K2L2M2N2O2P2Q2R2S2T2UVWXY | [
"Ag",
"Au",
"Co",
"Cr",
"Cu",
"Fe",
"Hf",
"Ir",
"Lu",
"Mn",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Rh",
"Ru",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Y",
"Zn",
"Zr"
] | [
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.022222222222222223,
0.022222222222222223,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.04... | [
47,
47,
79,
79,
27,
27,
24,
24,
29,
29,
26,
26,
72,
72,
77,
71,
25,
25,
42,
42,
41,
41,
28,
28,
46,
46,
78,
45,
44,
44,
21,
21,
73,
22,
22,
23,
23,
74,
74,
39,
39,
30,
30,
40,
40
] | 45 | 25 | 3 | [
1,
1,
1
] | [
"data__dataset_D_cantor__cantor_train.xyz__168",
"data__data__dataset_D_cantor__cantor_train.xyz__168"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4909867694337175968491133 | 4909867694337175968491133584575143224599963626864060113102829688592653892852198448058610944903426740791400399198452532635614760998518701235742979301003836 | 2025-04-16T21:52:07 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -472.632903 | [
[
-0.678915,
0.085482,
-0.289712
],
[
0.612579,
-0.101165,
0.097572
],
[
0.195464,
0.338596,
-0.058969
],
[
-0.028343,
0.005141,
-0.27295
],
[
-0.038978,
0.430223,
0.123328
],
[
1.082417,
-0.076311,
0.004715
],
[
0.3... | [
[
-0.00004844154535114286,
-0.000002544159142004119,
0.00000545390106358776
],
[
-0.000002544159142004119,
-0.00004219464707290944,
0.000001690974233478151
],
[
0.00000545390106358776,
0.000001690974233478151,
-0.00003782590480830012
]
] | false | null | null | null | null | null | 3.703828 | 1.494449 | null | CO_8551573825364653824393851 | 8551573825364653824393851217536701200805498657748598555362594299930070829349402911984515211552584369902597771354872785180640487736404932567371041453301085 | 6199757405031528886073609637441944304327692092627743592225977663777506213777407902618140730191920702624767845179860830568642591642732031458684217127527707 | [
[
7.940815221,
0,
0
],
[
0,
7.940815221,
0
],
[
0,
0,
11.911222831
]
] | [
[
0,
3.97041,
3.97041
],
[
1.9852,
3.97041,
1.9852
],
[
5.95561,
3.97041,
9.92602
],
[
1.9852,
5.95561,
7.94082
],
[
3.97041,
3.97041,
3.97041
],
[
5.95561,
0,
9.92602
],
[
1.9852,
5.95561,
3.97041
],
[
... | [
true,
true,
true
] | Hf16Pd11Rh9W12 | Hf16Pd11Rh9W12 | A16B12C11D9 | [
"Hf",
"Pd",
"Rh",
"W"
] | [
0.3333333333333333,
0.22916666666666666,
0.1875,
0.25
] | [
45,
45,
45,
45,
45,
45,
45,
45,
45,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 48 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2498",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2498",
"fcc_class_1__18306"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3369/MD_6695976921071136241813369.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 2493, "hash": "6695976921071136241813369808192538640450048435028731536362566680633242331455529461484294235710277730187453237663369737310379933279119230490658742625016384", "id": "MD_6695976921071136241813369"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4909167739309959212574722 | 490916773930995921257472285466914920838521139761767686840020769924847478874735206950447087880118452968702394478014444456870691909470690437858949007627551 | 2025-04-16T17:03:28 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -323.122308 | [
[
0.121375,
0.44961,
-0.119597
],
[
-0.61857,
-0.454524,
-0.623114
],
[
0.027227,
0.034792,
-0.701143
],
[
0.339213,
-0.282388,
0.05157
],
[
0.208002,
0.696397,
0.281182
],
[
-0.094201,
0.021538,
-0.694861
],
[
0.221... | [
[
0.00003217975373222089,
-9.068980427150738e-7,
-5.608830810229819e-7
],
[
-9.068980427150738e-7,
0.00003906364038517604,
-0.0000026326019390374286
],
[
-5.608830810229819e-7,
-0.0000026326019390374286,
0.00003182170123175274
]
] | false | null | null | null | null | null | 3.269971 | 1.368791 | null | CO_1241901929675192606496988 | 12419019296751926064969882630424307053207038967039554913903445617846592643182028037258910119878150248821459239979368934687437792879835515059782031085013179 | 3043691750474664143552947623234706391750978564958346553105247633493762054099275627164718356135227125964038517261455806602405962865353195937652239467576211 | [
[
8.785419799,
0,
0
],
[
0,
8.785419799,
0
],
[
0,
0,
13.178129699
]
] | [
[
4.39271,
6.58906,
6.58906
],
[
0,
6.58906,
6.58906
],
[
4.39271,
0,
8.78542
],
[
0,
2.19635,
10.98177
],
[
2.19635,
0,
2.19635
],
[
0,
0,
4.39271
],
[
4.39271,
6.58906,
2.19635
],
[
4.39271,
0,
... | [
true,
true,
true
] | Mn16Ni8Y24 | Mn2NiY3 | A3B2C | [
"Mn",
"Ni",
"Y"
] | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
28,
28,
28,
28,
28,
28,
28,
28,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3187",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3187",
"fcc_class_1__2556"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0853/MD_1262280568263421286330853.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 3181, "hash": "12622805682634212863308531039671904010416781298142832086097836573334637412218526384836152995148177479863549606851553814715650383771960765380415382901228045", "id": "MD_1262280568263421286330853"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4909006043514865832820314 | 4909006043514865832820314443187854263687172307231866889018741255366780071219834446210876515961740088441574834352234645857627381273778715766444658631136489 | 2025-04-17T17:35:57 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -257.181371 | [
[
1.064124,
-0.453908,
-2.660161
],
[
0.547715,
-0.718353,
0.4296
],
[
-0.130173,
-0.854778,
-0.807723
],
[
0.301956,
1.135584,
0.825494
],
[
0.535468,
2.123729,
-0.068348
],
[
-2.147667,
-0.272616,
0.390612
],
[
0.9... | [
[
-0.00012787376544640513,
0.0000012190442788022853,
-0.0000013570552452163736
],
[
0.0000012190442788022853,
-0.0001236994547547127,
-7.984316374911637e-7
],
[
-0.0000013570552452163736,
-7.984316374911637e-7,
-0.0001238908788907574
]
] | false | null | null | null | null | null | 2.900836 | 0.999829 | null | CO_1326264706932987643493663 | 13262647069329876434936634551245711616780278664259209197289379374823851635102136455747805554550793117806526396778593591434553068973744280388466900474111988 | 3929354984413063832755418744800616862534534117340715654957261768947346244771081823117338535959893106812045530990002759359448643320452710318496108279176865 | [
[
6.886875226,
0,
0
],
[
0,
6.886875226,
0
],
[
0,
0,
10.330312839
]
] | [
[
3.44344,
3.44344,
3.44344
],
[
3.44344,
5.16516,
1.72172
],
[
5.16516,
5.16516,
0
],
[
3.44344,
1.72172,
1.72172
],
[
5.16516,
3.44344,
8.60859
],
[
0,
5.16516,
5.16516
],
[
5.16516,
0,
5.16516
],
[
... | [
true,
true,
true
] | Co7Cu13Mn6Ni9Pt4Zn9 | Co7Cu13Mn6Ni9Pt4Zn9 | A13B9C9D7E6F4 | [
"Co",
"Cu",
"Mn",
"Ni",
"Pt",
"Zn"
] | [
0.14583333333333334,
0.2708333333333333,
0.125,
0.1875,
0.08333333333333333,
0.1875
] | [
25,
25,
25,
25,
25,
25,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
28,
28,
28,
28,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
78,
78,
78,
78
] | 48 | 6 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1585",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1585",
"fcc_class_1__10048"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/4371/MD_8762734194967781899564371.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 1582, "hash": "8762734194967781899564371848990450392824348953325682917164831512104585979508308977385043862047232162666732276802592499764640611635871330291111078395771530", "id": "MD_8762734194967781899564371"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4912175938628464509596033 | 4912175938628464509596033765801585573877019015431425320281585039892830323631203563904240700320571739105634871060995527756906922504133638544688439666065324 | 2025-04-16T20:41:36 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -485.241958 | [
[
-0.392831,
0.336293,
0.205612
],
[
-0.451444,
-0.060855,
-0.232544
],
[
-0.288278,
-0.332446,
-0.290604
],
[
0.255853,
-0.55209,
-0.133101
],
[
0.19489,
0.091328,
0.836346
],
[
-0.489974,
-0.080664,
-0.294007
],
[
... | [
[
0.0000956897966277908,
-0.0000017009159159883482,
-5.788731632455879e-7
],
[
-0.0000017009159159883482,
0.00008900939891916173,
-0.0000016443706488897936
],
[
-5.788731632455879e-7,
-0.0000016443706488897936,
0.00009960269794586184
]
] | false | null | null | null | null | null | 2.201434 | 0.70243 | null | CO_4635121515484476353401534 | 4635121515484476353401534570990224135678020887267335505795043643844002615759462818178762630515650786837397163798645238544705758761273597850172124256189233 | 1727327811695365872425219335642078269091865692465709747659115447623062593619963865258314704279470787564550985551204376426414483286319610506669378575101563 | [
[
8.342057162,
0,
0
],
[
0,
8.342057162,
0
],
[
0,
0,
12.513085743
]
] | [
[
6.25654,
2.08551,
0
],
[
6.25654,
0,
10.42757
],
[
6.25654,
2.08551,
8.34206
],
[
2.08551,
6.25654,
8.34206
],
[
0,
2.08551,
2.08551
],
[
6.25654,
4.17103,
2.08551
],
[
6.25654,
6.25654,
0
],
[
2.08... | [
true,
true,
true
] | Cr8Hf5Mo3Pt10Ta6Ti7W9 | Cr8Hf5Mo3Pt10Ta6Ti7W9 | A10B9C8D7E6F5G3 | [
"Cr",
"Hf",
"Mo",
"Pt",
"Ta",
"Ti",
"W"
] | [
0.16666666666666666,
0.10416666666666667,
0.0625,
0.20833333333333334,
0.125,
0.14583333333333334,
0.1875
] | [
22,
22,
22,
22,
22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
24,
42,
42,
42,
72,
72,
72,
72,
72,
73,
73,
73,
73,
73,
73,
74,
74,
74,
74,
74,
74,
74,
74,
74,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 48 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2294",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2294",
"fcc_class_1__11495"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8821/MD_1093347275717906527408821.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 2289, "hash": "10933472757179065274088215635853887801960235116192156830106985192497835766190686648220479646818666029583063606787458925801482173438591371585795702515955099", "id": "MD_1093347275717906527408821"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4912378496584619621854535 | 4912378496584619621854535492128649209524813968517228337077513946630755658337585756307223433412604675017218200248744378148550092271180375582699816065171305 | 2025-04-16T17:24:20 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -361.438348 | [
[
-0.110964,
0.622468,
-1.424891
],
[
1.148904,
-1.574382,
-0.902811
],
[
-1.541241,
0.751197,
-0.508151
],
[
0.965357,
0.328938,
0.858378
],
[
0.572731,
-2.427498,
-0.339405
],
[
-1.060023,
0.43486,
1.422565
],
[
1.... | [
[
0.000025444244353344266,
-7.355910103077821e-7,
-0.0000034075818019551645
],
[
-7.355910103077821e-7,
0.00003057173333391991,
1.0888323909091276e-8
],
[
-0.0000034075818019551645,
1.0888323909091276e-8,
0.000026003226360282225
]
] | false | null | null | null | null | null | 2.517134 | 1.263742 | null | CO_1078456544936243145274866 | 10784565449362431452748668416235040765337416864755044054230763647794341686683524763409730337796839643927917865681629409024561407383431696387179216800419660 | 12364098202754127392751806842587687927672775615881089492218351200948062100010598482772537151925623842473338696701725611191214364229112737879050260957646174 | [
[
8.135432771,
0,
0
],
[
0,
8.135432771,
0
],
[
0,
0,
12.203149156
]
] | [
[
2.10677,
3.96084,
6.17269
],
[
2.04181,
6.17676,
4.00233
],
[
8.04553,
1.9942,
6.13004
],
[
5.97154,
0.03997,
1.93087
],
[
4.05972,
0.10489,
8.26534
],
[
0.06097,
1.84153,
10.06006
],
[
4.06147,
8.01274,
3.... | [
true,
true,
true
] | Ag3Co4Cr2Cu4FeHfMn3NiPd3PtRh2Sc2Ta2Ti3V2W3Y5ZnZr5 | Ag3Co4Cr2Cu4FeHfMn3NiPd3PtRh2Sc2Ta2Ti3V2W3Y5ZnZr5 | A5B5C4D4E3F3G3H3I3J2K2L2M2N2OPQRS | [
"Ag",
"Co",
"Cr",
"Cu",
"Fe",
"Hf",
"Mn",
"Ni",
"Pd",
"Pt",
"Rh",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Y",
"Zn",
"Zr"
] | [
0.0625,
0.08333333333333333,
0.041666666666666664,
0.08333333333333333,
0.020833333333333332,
0.020833333333333332,
0.0625,
0.020833333333333332,
0.0625,
0.020833333333333332,
0.041666666666666664,
0.041666666666666664,
0.041666666666666664,
0.0625,
0.041666666666666664,
0.0625,
0.10... | [
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
27,
27,
28,
29,
29,
29,
29,
30,
39,
39,
39,
39,
39,
40,
40,
40,
40,
40,
45,
45,
46,
46,
46,
47,
47,
47,
72,
73,
73,
74,
74,
74,
78
] | 48 | 19 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1077",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1077",
"fcc_class_4__9240"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8084/MD_7531399969701439181878084.json | null | {"class": 4, "crystal": "fcc", "hea25s_name": 573, "hash": "7531399969701439181878084523385123497825128657861894749749520851302699370634159085000514214417918487683607191749685014808252594378538008657046125102215809", "id": "MD_7531399969701439181878084"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4913715505638933514283723 | 4913715505638933514283723695366571204540254732921613177604451274780283977087838551970522765818028393705676816829934644625981773832419433481862699807674369 | 2025-04-16T19:00:56 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -241.32984 | [
[
-3.72441728,
2.09137249,
-2.59474234
],
[
-0.39194274,
-1.46985324,
-0.17172381
],
[
1.18056916,
-1.27590706,
0.97371524
],
[
3.01183027,
1.27546539,
-2.69102321
],
[
-3.10610349,
-0.07303499,
2.84820055
],
[
-1.79887636,
0.34... | [
[
-0.000013721181521226462,
0.0000015413462279556476,
6.336149421317225e-7
],
[
0.0000015413462279556476,
-0.000014034669327375513,
-5.540481041756364e-7
],
[
6.336149421317225e-7,
-5.540481041756364e-7,
-0.000016972730965257184
]
] | false | null | null | null | null | null | 4.997781 | 1.758126 | null | CO_1961167856994749124941174 | 1961167856994749124941174349991530745459166136470079032133987992523477065623436347042299709746536235154895594984285751744665111986752104328325056620448295 | 3091452165343382723163182721182119063989190058182845795047100771464406074388714775999504305858136567280100997606151155639688896821108727544140782116058003 | [
[
8.27171836,
0,
0
],
[
0,
8.27171836,
0
],
[
0,
0,
29.74831358
]
] | [
[
5.54057662,
0.01419658,
0.03873468
],
[
4.1136851,
1.40019479,
5.8911811
],
[
6.87298187,
6.88342591,
2.0989949
],
[
8.26662364,
0.00326435,
0.14433822
],
[
2.70390736,
2.76963203,
7.94787538
],
[
5.58372256,
0.02715779,
4... | [
true,
true,
true
] | Ag6Mn2Pt12Ru5Y10Zn10 | Ag6Mn2Pt12Ru5Y10Zn10 | A12B10C10D6E5F2 | [
"Ag",
"Mn",
"Pt",
"Ru",
"Y",
"Zn"
] | [
0.13333333333333333,
0.044444444444444446,
0.26666666666666666,
0.1111111111111111,
0.2222222222222222,
0.2222222222222222
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
25,
25,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47,
47,
47,
44,
44,
44,
44,
44,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 45 | 6 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__316",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__316",
"data__dataset_A_surface_random__surface_random_train_step_1.xyz__316",
"data__dataset_A_surface_random__surface_random_train_step_3.xyz__316",
"data__dataset_A_sur... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0629/MD_5625969718545779572640629.json | null | {"class": 2, "crystal": "fcc", "energy_sigma_towards_zero": -241.33019703, "origin": "basf", "surf": 100, "vacuum, A": 20, "hash": "562596971854577957264062965170727978599438633853494672686250983318212408092006165605051813250281328308209609681746193345393508407393525654421525318340133", "id": "MD_5625969718545779572640... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4913521936708808104870190 | 491352193670880810487019054066826767706785104123367343006378356826786129527672303977400395860301908306590683411316663293143707234627300762624311377839920 | 2025-04-16T18:29:07 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -185.826678 | [
[
-0.50058461,
2.24805765,
-1.38152677
],
[
1.00893549,
0.17861756,
0.71605327
],
[
-2.82882109,
-0.86490651,
2.95926861
],
[
-1.75710458,
-3.20962706,
-1.63337023
],
[
0.39623767,
0.09281733,
0.49558771
],
[
2.74257614,
0.38162... | [
[
-0.00002580886413761299,
0.0000016090652527710998,
0.0000052612176685352035
],
[
0.0000016090652527710998,
-0.000015324832316325593,
-0.000004661103940885191
],
[
0.0000052612176685352035,
-0.000004661103940885191,
-0.000029496796579131487
]
] | false | null | null | null | null | null | 8.341782 | 2.534149 | null | CO_1000611607465019737229468 | 10006116074650197372294680171110236993703108966892833896169908338535380705898233224461132246723590400088845452586450540021950486743034157538337962274667077 | 2030978339540346645340898220135477607942944951089602021870355145714288312852990871791711527042087974414824418868985970266856837255459111039042777862686294 | [
[
9.92294258,
0,
0
],
[
0,
9.92294258,
0
],
[
0,
0,
6.61529505
]
] | [
[
9.6238893,
0.92899868,
5.18648856
],
[
9.24280445,
0.57744312,
0.75184859
],
[
3.00624843,
9.67616237,
2.34643609
],
[
8.25391743,
2.5535245,
0.14674444
],
[
1.16707578,
2.72221928,
3.43648364
],
[
0.04634163,
3.1803673,
0... | [
true,
true,
true
] | Ag12Au11Cr13 | Ag12Au11Cr13 | A13B12C11 | [
"Ag",
"Au",
"Cr"
] | [
0.3333333333333333,
0.3055555555555556,
0.3611111111111111
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 36 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_B_bulk_md__bulk_md_val.xyz__61",
"data__data__dataset_B_bulk_md__bulk_md_val.xyz__61"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4915134939081573861716832 | 4915134939081573861716832342649826347610959035918152707564212063510258089153158485649063847205782544080050271263756566632607063333052046026809220505456017 | 2025-04-16T21:21:56 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -248.448842 | [
[
-2.534187,
-3.171597,
-0.552687
],
[
1.827336,
1.67194,
5.548317
],
[
2.711531,
-1.148097,
-0.436209
],
[
1.278229,
3.417936,
0.331025
],
[
-0.851238,
-0.915839,
-3.297639
],
[
-9.905255,
11.107969,
9.986026
],
[
1... | [
[
-0.0003626626051243317,
8.970732295133822e-7,
5.906457982557038e-7
],
[
8.970732295133822e-7,
-0.0003724691243835986,
-0.000007351730077476945
],
[
5.906457982557038e-7,
-0.000007351730077476945,
-0.0003541987194376115
]
] | false | null | null | null | null | null | 17.922661 | 7.020126 | null | CO_1032078006873215747136338 | 1032078006873215747136338889824687241365353325173338795013326706340231262005941483243394430165342669939613522135301590184512682660385151205820686742135119 | 5152933909684293807361817769031289538562220944563774368487452448919581646748613349479255310928017669956594192381119784454462833937616805672866729567697043 | [
[
8.390468596,
0,
0
],
[
0,
8.390468596,
0
],
[
0,
0,
5.593645731
]
] | [
[
1.5976,
6.98968,
1.57029
],
[
5.59697,
5.54068,
5.48863
],
[
1.19795,
1.40296,
1.28253
],
[
1.41712,
4.0461,
1.52552
],
[
1.43279,
7.01399,
4.44432
],
[
2.87497,
5.33794,
5.42915
],
[
6.84413,
4.31673,
4.49... | [
true,
true,
true
] | Fe16Rh15Y2Zr3 | Fe16Rh15Y2Zr3 | A16B15C3D2 | [
"Fe",
"Rh",
"Y",
"Zr"
] | [
0.4444444444444444,
0.4166666666666667,
0.05555555555555555,
0.08333333333333333
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
39,
39,
40,
40,
40,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 36 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__275",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__275",
"bcc_class_3__14618"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5268/MD_8672795160063297501035268.json | null | {"class": 3, "crystal": "bcc", "hea25s_name": 274, "hash": "8672795160063297501035268516291409142106370172396792687612566203385208869174592956178300540754754313337988850448917231398480630923868454322238467360210357", "id": "MD_8672795160063297501035268"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4915371859093988305001427 | 491537185909398830500142798628522863115886943099840664956143865332696161324133723296586407944812246447488042946323491252946640624652394122407669554953543 | 2025-04-16T17:21:01 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -330.482202 | [
[
1.00701927,
0.4294805,
-1.58037945
],
[
1.87900633,
0.97605322,
0.4314144
],
[
-0.95178043,
-0.90679026,
-1.21996738
],
[
2.59885793,
-0.85609461,
-0.91439561
],
[
-0.30077988,
-1.68385388,
2.09546402
],
[
-0.41157374,
0.48162... | [
[
0.000018693482244145277,
-3.167960529344203e-7,
-7.730694003315978e-8
],
[
-3.167960529344203e-7,
0.000017270899265856644,
3.2133360122823485e-7
],
[
-7.730694003315978e-8,
3.2133360122823485e-7,
0.000011453340034253117
]
] | false | null | null | null | null | null | 3.583618 | 2.077592 | null | CO_9103057103398559391126076 | 9103057103398559391126076433850452608278213224211492980587375765761572148141748301999938539891054931960472188443606948888985810595635493831370883399342975 | 9576256650461908163759669449251064189736653285332726790114696145041429251880983720778882770113077139324790401932671032576056142033538310630451445732399349 | [
[
13.44725716,
0,
0
],
[
6.72362858,
11.64566631,
0
],
[
0,
0,
24.57484979
]
] | [
[
17.98303045,
10.36743495,
2.87432358
],
[
8.89498886,
7.74447955,
3.70885378
],
[
13.38551885,
10.32596205,
0.01788459
],
[
8.91788362,
0.04980467,
1.05075103
],
[
15.70540167,
3.94034567,
3.69045459
],
[
11.12546127,
11.64388... | [
true,
true,
true
] | Co2Fe8Ir2Lu6Mn9PdTa5Ti6Zr6 | Co2Fe8Ir2Lu6Mn9PdTa5Ti6Zr6 | A9B8C6D6E6F5G2H2I | [
"Co",
"Fe",
"Ir",
"Lu",
"Mn",
"Pd",
"Ta",
"Ti",
"Zr"
] | [
0.044444444444444446,
0.17777777777777778,
0.044444444444444446,
0.13333333333333333,
0.2,
0.022222222222222223,
0.1111111111111111,
0.13333333333333333,
0.13333333333333333
] | [
71,
71,
71,
71,
71,
71,
40,
40,
40,
40,
40,
40,
73,
73,
73,
73,
73,
22,
22,
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
77,
77,
46
] | 45 | 9 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__285",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__285",
"data__dataset_A_surface_random__surface_random_train_step_1.xyz__285",
"data__dataset_A_surface_random__surface_random_train_step_3.xyz__285",
"data__dataset_A_sur... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5018/MD_8577555898913159681695018.json | null | {"class": 2, "crystal": "bcc", "energy_sigma_towards_zero": -330.45251364, "origin": "basf", "surf": 111, "vacuum, A": 20, "hash": "8577555898913159681695018812317566586039505741685140042244954575577961929810064558362925997910277588211815421713762913635004756045822805673878639808263568", "id": "MD_857755589891315968169... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002410565969077298154493 | 10024105659690772981544935903060171149460397715161684027757496596240890369758220518237991834467589841609338562620543196188802272040158975994081003974640135 | 2025-04-16T18:10:42 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -231.409828 | [
[
0.800072,
-5.784728,
-0.649352
],
[
1.971615,
0.626913,
1.25817
],
[
2.822502,
-4.145526,
-2.103832
],
[
-0.241343,
1.05174,
-3.46936
],
[
8.500767,
8.483361,
-8.000582
],
[
0.043613,
-0.057521,
-1.628188
],
[
2.00... | [
[
-0.00018726967755287567,
-0.00001496944690982506,
0.00000788040787271944
],
[
-0.00001496944690982506,
-0.00018788048330684859,
0.000014387040397818994
],
[
0.00000788040787271944,
0.000014387040397818994,
-0.00021288439527089324
]
] | false | null | null | null | null | null | 17.344474 | 5.449464 | null | CO_1259870444589752770574691 | 12598704445897527705746917664305057809092892399190675005874974800793271119593616916967014441090702366659089346940150744316239931515327132097512258074585213 | 5801323458471401407630658618982453750701236323570851018002381912678765153860043350977318808166486091995701835994469532587324487202077563538348473061094034 | [
[
9.146001414,
0,
0
],
[
0,
9.146001414,
0
],
[
0,
0,
6.097334276
]
] | [
[
4.31981,
7.9976,
1.70899
],
[
6.18418,
9.04382,
2.95559
],
[
1.2287,
7.80951,
4.537
],
[
1.51751,
4.57375,
1.71168
],
[
9.0574,
3.04171,
0.07576
],
[
1.40529,
7.32644,
1.67791
],
[
4.41662,
4.27805,
1.82727... | [
true,
true,
true
] | Ag3Lu3Rh8Ru7Sc15 | Ag3Lu3Rh8Ru7Sc15 | A15B8C7D3E3 | [
"Ag",
"Lu",
"Rh",
"Ru",
"Sc"
] | [
0.08333333333333333,
0.08333333333333333,
0.2222222222222222,
0.19444444444444445,
0.4166666666666667
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
44,
44,
44,
44,
44,
44,
44,
45,
45,
45,
45,
45,
45,
45,
45,
47,
47,
47,
71,
71,
71
] | 36 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1939",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1939",
"bcc_class_3__23000"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/9000/MD_1114861599082446189639000.json | null | {"class": 3, "crystal": "bcc", "hea25s_name": 1872, "hash": "11148615990824461896390006051380576801849002334327233295003080518945728796533141117958780493166466815789639282019531881589785539472686907399144660337676144", "id": "MD_1114861599082446189639000"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002478708840702812247268 | 10024787088407028122472681780125206048645707634994726757176431282199170974914622258324381541285437504950633141245310484098516772294259918533545175267788218 | 2025-04-16T21:43:16 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -399.781805 | [
[
-0.425948,
0.610911,
-0.098033
],
[
-0.123654,
0.20709,
0.635234
],
[
0.129617,
-0.180985,
-0.467992
],
[
0.391813,
-0.249876,
0.128589
],
[
-0.27746,
0.004877,
-0.183172
],
[
0.178188,
0.286358,
-0.116343
],
[
-0.... | [
[
0.00007245749482444944,
5.754995358733972e-7,
-0.000001016560410529356
],
[
5.754995358733972e-7,
0.00006416797814601943,
-3.1114895132129853e-7
],
[
-0.000001016560410529356,
-3.1114895132129853e-7,
0.00006712950096255823
]
] | false | null | null | null | null | null | 3.328925 | 1.520512 | null | CO_1585263836484865455671110 | 1585263836484865455671110136169752056750664728815302546908464707857022513995839203887019990512391819119368803935685062115829220988010698327066163330463021 | 11104291937840655000582030108735448335012359475424878522224649378175248712749762860044997805436837709827745787877651690799615275937332315222955643971291276 | [
[
8.639645707,
0,
0
],
[
0,
8.639645707,
0
],
[
0,
0,
12.95946856
]
] | [
[
4.30454,
2.14604,
10.79994
],
[
8.5307,
4.35745,
8.65015
],
[
2.06764,
4.24305,
2.13262
],
[
0.0071,
8.61164,
12.91936
],
[
4.22215,
4.25168,
4.11502
],
[
6.50446,
4.28094,
10.75945
],
[
4.24431,
6.48281,
1... | [
true,
true,
true
] | Mo20Ni8Ru6Y14 | Mo10Ni4Ru3Y7 | A10B7C4D3 | [
"Mo",
"Ni",
"Ru",
"Y"
] | [
0.4166666666666667,
0.16666666666666666,
0.125,
0.2916666666666667
] | [
28,
28,
28,
28,
28,
28,
28,
28,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
44,
44,
44,
44,
44,
44
] | 48 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2352",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2352",
"fcc_class_2__9056"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/7728/MD_1261080092131123471187728.json | null | {"class": 2, "crystal": "fcc", "hea25s_name": 2346, "hash": "12610800921311234711877288046100524421919441969907276910617225336669452413579868978134722131073218704956851275603352726800786192133480210420809379654274779", "id": "MD_1261080092131123471187728"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002593726623773069723329 | 10025937266237730697233299578365429532378367693904041860230183350572257249284409257612366890870087092225095987908988735679592144254271155287754343823843755 | 2025-04-16T16:28:45 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -356.354758 | [
[
-0.994652,
-3.832188,
-3.013578
],
[
0.083925,
0.64531,
0.11967
],
[
-0.128264,
-0.259379,
-0.570776
],
[
1.489969,
0.468578,
1.514694
],
[
-0.257506,
0.422013,
0.773971
],
[
0.245009,
-0.341701,
-0.729031
],
[
-3.... | [
[
-0.000054494510698842336,
0.000009018407181716811,
0.000008944756143496676
],
[
0.000009018407181716811,
-0.00004920258660119951,
0.000013722914969662293
],
[
0.000008944756143496676,
0.000013722914969662293,
-0.00006611975792835835
]
] | false | null | null | null | null | null | 11.755177 | 4.179321 | null | CO_4758942242825321434372730 | 4758942242825321434372730073181506383592759366802321179386417342949442786151222239478076966235431100661372395628634051450806952300523876261718290457068716 | 4432525710105431972715663051396429112795697856839067333863758460052963871868663030630399939680773916873069145417493730137193808337168820761263593235685675 | [
[
7.683487473,
0,
0
],
[
0,
7.683487473,
0
],
[
0,
0,
11.525231209
]
] | [
[
2.03445,
5.88348,
7.67251
],
[
1.81395,
1.9112,
3.89366
],
[
7.62015,
3.97312,
7.60554
],
[
5.53073,
5.60416,
3.7751
],
[
5.91615,
3.78475,
5.65687
],
[
7.49855,
1.78984,
1.79926
],
[
0.18972,
5.77898,
5.41... | [
true,
true,
true
] | AgFe14Hf4Lu3Pt3Rh9W7Zn7 | AgFe14Hf4Lu3Pt3Rh9W7Zn7 | A14B9C7D7E4F3G3H | [
"Ag",
"Fe",
"Hf",
"Lu",
"Pt",
"Rh",
"W",
"Zn"
] | [
0.020833333333333332,
0.2916666666666667,
0.08333333333333333,
0.0625,
0.0625,
0.1875,
0.14583333333333334,
0.14583333333333334
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
30,
30,
30,
30,
30,
30,
30,
45,
45,
45,
45,
45,
45,
45,
45,
45,
47,
71,
71,
71,
72,
72,
72,
72,
74,
74,
74,
74,
74,
74,
74,
78,
78,
78
] | 48 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1196",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1196",
"fcc_class_3__10872"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5529/MD_1945446808172308523925529.json | null | {"class": 3, "crystal": "fcc", "hea25s_name": 1196, "hash": "1945446808172308523925529159236049065055473364657520621953151192481921204210921382046527384419085235025688065979531797434588600056175282036041655692761267", "id": "MD_1945446808172308523925529"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002743831339298961981032 | 1002743831339298961981032599211788918532043136926622778691774834176932214512956020760451068731753152739331320450996420083201163584955390581412451481345014 | 2025-04-16T18:46:38 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -333.464719 | [
[
-0.791295,
-0.155466,
-0.31394
],
[
-0.682343,
-0.94511,
0.542277
],
[
1.505992,
-0.089593,
1.36866
],
[
0.432546,
1.787675,
0.492681
],
[
0.413834,
1.613844,
-1.069513
],
[
-0.187185,
-0.917036,
-1.736566
],
[
-1.... | [
[
0.00008176235647260035,
-8.942060358113817e-8,
2.0053994210812193e-7
],
[
-8.942060358113817e-8,
0.00008378779898009026,
0.0000031904970614062874
],
[
2.0053994210812193e-7,
0.0000031904970614062874,
0.00008600000253821549
]
] | false | null | null | null | null | null | 3.122204 | 0.983571 | null | CO_6723667024125324773002607 | 6723667024125324773002607064024431464888456193864458333394433940362155835789488584921806371721634352501947890932663934778909023907216199334965363425153157 | 4727775190324964247351976604898044758439650699945230946900375332442721016601849816512598183845086170651774074232941784593049446892835478676058977438404283 | [
[
8.668527323,
0,
0
],
[
0,
8.668527323,
0
],
[
0,
0,
13.002790984
]
] | [
[
4.33426,
4.33426,
4.33426
],
[
0,
0,
8.66853
],
[
2.16713,
0,
10.83566
],
[
0,
2.16713,
10.83566
],
[
6.5014,
6.5014,
4.33426
],
[
2.16713,
0,
6.5014
],
[
6.5014,
2.16713,
0
],
[
4.33426,
2.1671... | [
true,
true,
true
] | Cu7Ir10Ni3Pd10Sc11Zr7 | Cu7Ir10Ni3Pd10Sc11Zr7 | A11B10C10D7E7F3 | [
"Cu",
"Ir",
"Ni",
"Pd",
"Sc",
"Zr"
] | [
0.14583333333333334,
0.20833333333333334,
0.0625,
0.20833333333333334,
0.22916666666666666,
0.14583333333333334
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
28,
28,
28,
29,
29,
29,
29,
29,
29,
29,
40,
40,
40,
40,
40,
40,
40,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 48 | 6 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1485",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1485",
"fcc_class_1__12451"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/4600/MD_6494688638668446599064600.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 1482, "hash": "6494688638668446599064600136622670846141298320031263486629860158026939938308129871031718851649305181318967768158320565919945875222812926225873462266364601", "id": "MD_6494688638668446599064600"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002831051814845153215652 | 10028310518148451532156528394460853062883746318376787609203732944393673810759031533017082086281685971773827524744996927249074975218944561030405735981289582 | 2025-04-16T16:07:44 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -315.120331 | [
[
0.223826,
0.084666,
-0.526497
],
[
0.106256,
-0.257602,
-0.064326
],
[
0.213422,
0.290315,
-0.569873
],
[
0.538725,
-0.200813,
-0.255804
],
[
-0.088974,
0.017456,
-0.042793
],
[
-0.184844,
-0.098898,
0.273292
],
[
... | [
[
-0.0001399873160207186,
-3.9663885049303664e-7,
-0.0000015565862156277318
],
[
-3.9663885049303664e-7,
-0.00014057507125141066,
-0.0000017128132115942035
],
[
-0.0000015565862156277318,
-0.0000017128132115942035,
-0.00014284001013717716
]
] | false | null | null | null | null | null | 3.303169 | 1.392788 | null | CO_1452971997207615793392163 | 1452971997207615793392163975244846281457429713371112600937133381980230847540454733074977595966308171167574563397103825989472716274194672410067160864418343 | 2522161986284330188518610402588886923635808973768623023524404377031531852584051141718018795250795096740884142249995417999921131185349813178579158719296987 | [
[
7.281609146,
0,
0
],
[
0,
7.281609146,
0
],
[
0,
0,
10.922413719
]
] | [
[
1.8204,
1.8204,
3.6408
],
[
1.8204,
5.46121,
3.6408
],
[
1.8204,
1.8204,
0
],
[
3.6408,
3.6408,
7.28161
],
[
0,
0,
3.6408
],
[
5.46121,
1.8204,
7.28161
],
[
0,
1.8204,
9.10201
],
[
3.6408,
5.461... | [
true,
true,
true
] | Cu17Pt22V9 | Cu17Pt22V9 | A22B17C9 | [
"Cu",
"Pt",
"V"
] | [
0.3541666666666667,
0.4583333333333333,
0.1875
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2601",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2601",
"fcc_class_1__23637"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6431/MD_1196270138439297222106431.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 2595, "hash": "11962701384392972221064318446321848636917614098376506105164870571087536685336672715269009989179243093476789881465063914876899088834450991183210093814942002", "id": "MD_1196270138439297222106431"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002948945260247904994212 | 10029489452602479049942125402057027219265388099784747488682386505541324778305994545964717049326038936023379016892237771731381656418444192579859952346577530 | 2025-04-16T18:46:02 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -320.8865 | [
[
0.128872,
-0.328097,
-0.19181
],
[
0.957614,
0.802414,
-0.282308
],
[
-0.779469,
1.591663,
-0.294061
],
[
-0.353491,
-2.574995,
1.747437
],
[
-0.399855,
-0.833817,
-0.341968
],
[
0.895918,
-0.309444,
-1.223679
],
[
... | [
[
0.00007499113183304445,
-0.0000023544685673689198,
-0.0000016572963944104968
],
[
-0.0000023544685673689198,
0.00007974325217727506,
0.0000020307288958779672
],
[
-0.0000016572963944104968,
0.0000020307288958779672,
0.00007660780445581847
]
] | false | null | null | null | null | null | 3.131947 | 0.881412 | null | CO_1181236251095434477718640 | 11812362510954344777186403343960381595216165307489145486472551016517055411805586216224211959488892655156643288644737287612903619645558230033135129697537164 | 4338884496042120547530651174363370851679168909231925536723475232402005275180293569702720186347848981178588580569402950565596068408862197356155516473445125 | [
[
8.304475044,
0,
0
],
[
0,
8.304475044,
0
],
[
0,
0,
12.456712566
]
] | [
[
4.18257,
1.94479,
6.24818
],
[
2.01109,
6.14637,
8.42759
],
[
2.13988,
4.09407,
2.12714
],
[
0.01473,
4.2724,
8.27864
],
[
6.09943,
4.1226,
6.36981
],
[
4.17219,
2.09438,
2.18265
],
[
2.16115,
2.16219,
4.14... | [
true,
true,
true
] | Ag5Au4Co3Cr2Cu7HfIr5NbPd3PtRhSc5Ti5V4Zr | Ag5Au4Co3Cr2Cu7HfIr5NbPd3PtRhSc5Ti5V4Zr | A7B5C5D5E5F4G4H3I3J2KLMNO | [
"Ag",
"Au",
"Co",
"Cr",
"Cu",
"Hf",
"Ir",
"Nb",
"Pd",
"Pt",
"Rh",
"Sc",
"Ti",
"V",
"Zr"
] | [
0.10416666666666667,
0.08333333333333333,
0.0625,
0.041666666666666664,
0.14583333333333334,
0.020833333333333332,
0.10416666666666667,
0.020833333333333332,
0.0625,
0.020833333333333332,
0.020833333333333332,
0.10416666666666667,
0.10416666666666667,
0.08333333333333333,
0.0208333333333... | [
21,
21,
21,
21,
21,
22,
22,
22,
22,
22,
23,
23,
23,
23,
24,
24,
27,
27,
27,
29,
29,
29,
29,
29,
29,
29,
40,
41,
45,
46,
46,
46,
47,
47,
47,
47,
47,
72,
77,
77,
77,
77,
77,
78,
79,
79,
79,
79
] | 48 | 15 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2031",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2031",
"fcc_class_4__19703"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/2551/MD_5622964005993499028392551.json | null | {"class": 4, "crystal": "fcc", "hea25s_name": 1413, "hash": "5622964005993499028392551336693389387703830311883431926887299494374952046514219967909365643238359821495159780475946100513116161521150161993175082925342105", "id": "MD_5622964005993499028392551"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002994671549580500991256 | 10029946715495805009912568855671802377417510173073054024589219698326827285384327880535845198748374054484656985036762793838830823362166352598695075268377634 | 2025-04-17T18:48:22 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -251.124317 | [
[
-0.409766,
-0.064425,
-0.137307
],
[
-2.033379,
-0.795891,
1.009883
],
[
0.114883,
-0.555442,
-1.491423
],
[
0.024885,
0.700034,
-0.20641
],
[
1.39849,
1.320667,
-0.299794
],
[
0.582661,
-0.713197,
0.587651
],
[
-0... | [
[
0.00008454678722596082,
0.000003700152428867713,
0.0000018552145683644795
],
[
0.000003700152428867713,
0.00008280251669216057,
-0.000004350631417434592
],
[
0.0000018552145683644795,
-0.000004350631417434592,
0.00008223988446715362
]
] | false | null | null | null | null | null | 2.405813 | 0.93438 | null | CO_1021799922977991726302679 | 10217999229779917263026798623266984147843604057092135166529532935409581216996092246952902889448520404260524445258126092821658969621911803703103258817496203 | 7455731920491051711912891202982221691424602413512472896154468394209616370468220427985242574597296005082652919686052033656865784787077288377734526727128072 | [
[
9.396441851,
0,
0
],
[
0,
9.396441851,
0
],
[
0,
0,
6.264294567
]
] | [
[
3.13215,
3.13215,
0
],
[
6.26429,
0,
0
],
[
7.83037,
7.83037,
4.69822
],
[
3.13215,
6.26429,
3.13215
],
[
7.83037,
1.56607,
4.69822
],
[
0,
6.26429,
0
],
[
0,
6.26429,
3.13215
],
[
7.83037,
7.83... | [
true,
true,
true
] | Co9Cr7Cu9Hf2Mn3Sc6 | Co9Cr7Cu9Hf2Mn3Sc6 | A9B9C7D6E3F2 | [
"Co",
"Cr",
"Cu",
"Hf",
"Mn",
"Sc"
] | [
0.25,
0.19444444444444445,
0.25,
0.05555555555555555,
0.08333333333333333,
0.16666666666666666
] | [
21,
21,
21,
21,
21,
21,
24,
24,
24,
24,
24,
24,
24,
25,
25,
25,
27,
27,
27,
27,
27,
27,
27,
27,
27,
29,
29,
29,
29,
29,
29,
29,
29,
29,
72,
72
] | 36 | 6 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1904",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1904",
"bcc_class_1__8461"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8016/MD_7736016872446487056668016.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 1904, "hash": "7736016872446487056668016812120535121816028711125187237996945952649854436084973460005899718569905072635047372433413748111499273534322483044541201188179538", "id": "MD_7736016872446487056668016"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1002930341851275589405129 | 10029303418512755894051296086781850072298599593506105914783798135308884081736692679076385717370332213206024574634790299530205184502802659452693553979652816 | 2025-04-17T18:48:22 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -330.207718 | [
[
-1.010483,
-0.195145,
-2.478152
],
[
-0.580079,
1.622872,
1.544147
],
[
0.842179,
1.347142,
-0.272246
],
[
2.401326,
1.116413,
-0.223368
],
[
1.168461,
0.546625,
0.607389
],
[
-1.775707,
-1.240199,
-1.11328
],
[
-0... | [
[
-0.00000428650522785765,
4.646840575485277e-7,
-3.8877354603061977e-7
],
[
4.646840575485277e-7,
-0.000004751637284422115,
0.0000041570997381931795
],
[
-3.8877354603061977e-7,
0.0000041570997381931795,
-0.000003506051985658242
]
] | false | null | null | null | null | null | 3.673336 | 1.586881 | null | CO_1055677200221120615153388 | 10556772002211206151533885707872838523746983090821680814286808043176622961539725844560470955994323570296807606405466318616740517557095314527228415110033288 | 9845884054469127098962498501466676843893077522785953583680843108403691448482449131270754556824020692485786700120678095573585489460863072205671678263455066 | [
[
8.406577473,
0,
0
],
[
0,
8.406577473,
0
],
[
0,
0,
12.609866209
]
] | [
[
6.34308,
0.03425,
6.41437
],
[
2.20455,
8.35127,
10.41657
],
[
8.35434,
8.35999,
0.07486
],
[
4.10638,
4.1744,
4.18183
],
[
6.24364,
2.10164,
8.52168
],
[
0.02129,
6.38687,
6.29775
],
[
2.18945,
4.12161,
2.... | [
true,
true,
true
] | Lu17Pt12Ti19 | Lu17Pt12Ti19 | A19B17C12 | [
"Lu",
"Pt",
"Ti"
] | [
0.3541666666666667,
0.25,
0.3958333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3841",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3841",
"fcc_class_2__21777"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8618/MD_5473474047175899068798618.json | null | {"class": 2, "crystal": "fcc", "hea25s_name": 3829, "hash": "5473474047175899068798618838420545849091111091713941185051352942522796807968657772621953328087991834958944585762752428270622773634000572615475362659948874", "id": "MD_5473474047175899068798618"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1003233379547821174047215 | 10032333795478211740472158867617702596012803623210440715758943678744554817013811473407253378245837651630028810621404081670976130853661717757284355658417692 | 2025-04-16T22:04:30 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -240.184011 | [
[
-0.29208322,
1.29403347,
1.08348934
],
[
0.82215206,
0.82866708,
-0.9224816
],
[
-0.56160007,
0.20853313,
-0.1402427
],
[
0.80531478,
-0.60764366,
1.1849359
],
[
-0.48054238,
-1.15994955,
-1.50402586
],
[
-0.25753452,
-0.37295... | [
[
0.000012354772434434743,
4.306219521945073e-7,
-1.7288179959167907e-7
],
[
4.306219521945073e-7,
0.000012069958711805328,
0.0000031842209107401355
],
[
-1.7288179959167907e-7,
0.0000031842209107401355,
0.0000036170279489175506
]
] | false | null | null | null | null | null | 2.759715 | 1.204372 | null | CO_1176433638663090902846828 | 11764336386630909028468281511360554402961113207767926237771199352370337842506206301308344884223043835655803142754297138751529222219140903711677959339522784 | 8152076079240800456441590752079499387253420512102340101461499450832845453645825989473058912958762168744744084679572934523882892154794863779262812780955308 | [
[
9.03103333,
0,
0
],
[
4.51551666,
6.38590491,
0
],
[
0,
0,
30.64317485
]
] | [
[
6.78137308,
3.11755171,
1.79052882
],
[
11.14502339,
3.35068558,
4.02502484
],
[
1.58785809,
2.2367639,
6.71472154
],
[
3.56279458,
0.62992839,
4.25879273
],
[
5.99962547,
5.21352761,
6.56600899
],
[
7.99028774,
2.91982385,
... | [
true,
true,
true
] | Co19Cu3Hf7Zn16 | Co19Cu3Hf7Zn16 | A19B16C7D3 | [
"Co",
"Cu",
"Hf",
"Zn"
] | [
0.4222222222222222,
0.06666666666666667,
0.15555555555555556,
0.35555555555555557
] | [
72,
72,
72,
72,
72,
72,
72,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
29,
29,
29
] | 45 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_C_surface_md__surface_md_train_step_5.xyz__519",
"data__dataset_C_surface_md__surface_md_train_step_4.xyz__519",
"data__data__dataset_C_surface_md__surface_md_train_step_4.xyz__519",
"data__data__dataset_C_surface_md__surface_md_train_step_5.xyz__519"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1003275786833318347735658 | 10032757868333183477356587642373258487221529218600047986862421774060665410951002462331597579703969339095906765699485412982302846043761832964493889998818754 | 2025-04-16T21:51:46 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -287.93692 | [
[
-0.49407944,
-0.21222589,
-2.08818272
],
[
-0.81224325,
-1.25416729,
0.96183899
],
[
-0.72523911,
0.24864364,
-0.33539468
],
[
0.34619423,
1.36011385,
1.13371469
],
[
-0.03474199,
-1.11412927,
1.1251464
],
[
-0.24296075,
0.834... | [
[
0.000014616206799203535,
-0.000001006539171185216,
6.241000663361873e-8
],
[
-0.000001006539171185216,
0.000015832451571111664,
7.068417058055473e-7
],
[
6.241000663361873e-8,
7.068417058055473e-7,
0.000007654575585193882
]
] | false | null | null | null | null | null | 3.937671 | 1.341445 | null | CO_8819350996669103401312364 | 8819350996669103401312364609617859827984365265671376346061745339940859126427046696165102633248644868905437904184727110857746544958886127421897433713675780 | 6598226601385330041680846458097524444090249510933804138220433789560844308327088220211452101038171132232399767846656069208446841601351488956108485337419175 | [
[
12.79221911,
0,
0
],
[
0,
9.04546488,
0
],
[
0,
0,
27.5378874
]
] | [
[
4.27933629,
3.07709845,
0.07735695
],
[
8.55208074,
9.00052285,
6.07399134
],
[
10.68861492,
1.43508354,
4.5941788
],
[
2.15366462,
4.56811788,
4.63260214
],
[
12.77754477,
3.05186025,
6.11263306
],
[
4.27455289,
6.01625429,
... | [
true,
true,
true
] | Ag7Au12CoW8Y3ZnZr13 | Ag7Au12CoW8Y3ZnZr13 | A13B12C8D7E3FG | [
"Ag",
"Au",
"Co",
"W",
"Y",
"Zn",
"Zr"
] | [
0.15555555555555556,
0.26666666666666666,
0.022222222222222223,
0.17777777777777778,
0.06666666666666667,
0.022222222222222223,
0.28888888888888886
] | [
39,
39,
39,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
30,
27,
47,
47,
47,
47,
47,
47,
47,
74,
74,
74,
74,
74,
74,
74,
74,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 45 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__1414",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__1414",
"data__data__dataset_A_surface_random__surface_random_train_step_4.xyz__1414",
"data__data__dataset_A_surface_random__surface_random_train_step_5.xyz__1414"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6666/MD_9420057028631143310466666.json | null | {"class": 2, "crystal": "fcc", "energy_sigma_towards_zero": -287.93683508, "origin": "basf", "surf": 110, "vacuum, A": 20, "hash": "9420057028631143310466666851341057000465327275807960597350813605625356531003330162268170170426229222829670286161782289138798125521127160778101610911827073", "id": "MD_942005702863114331046... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4927232872474479294870278 | 4927232872474479294870278842585765017405013665503048276820951130819531561654610269411975921643102161058237745217217796476300821278065507681651154541145242 | 2025-04-16T21:43:25 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -267.878085 | [
[
-1.230548,
0.260796,
0.475631
],
[
-1.007208,
-0.637337,
-0.610985
],
[
0.686218,
0.169218,
0.301
],
[
-0.031673,
1.640708,
0.844633
],
[
1.887344,
0.781093,
-0.5258
],
[
-0.470977,
-0.388879,
0.087141
],
[
-0.3374... | [
[
-0.00023413681411884373,
0.0000065101386043547175,
-9.264424867408022e-7
],
[
0.0000065101386043547175,
-0.0002386663529693821,
-0.000007004351640518954
],
[
-9.264424867408022e-7,
-0.000007004351640518954,
-0.0002376113581389289
]
] | false | null | null | null | null | null | 4.913026 | 2.31798 | null | CO_9297927519766544102775384 | 9297927519766544102775384931809464874201807581741167163919194006041084223638705493097526559122473611206585333726550651346105867108991437977505941894035303 | 9991999686549976975607388745693291433012871788021856687907735447209069047343787012696066551261868361828136347888550215505135074981562569569721337051514342 | [
[
8.906728417,
0,
0
],
[
0,
8.906728417,
0
],
[
0,
0,
5.937818944
]
] | [
[
1.51216,
7.37762,
1.35201
],
[
0.01593,
6.11941,
3.03131
],
[
7.4774,
4.51265,
1.4282
],
[
4.52459,
4.45134,
4.43761
],
[
7.30948,
7.37462,
1.45974
],
[
5.99404,
8.88244,
0.01742
],
[
2.94323,
8.898,
2.9186... | [
true,
true,
true
] | AgCoFe3Hf3Ir2Lu3Mo2NbNi2Pd3Pt2Ru2W4Y4Zn2Zr | AgCoFe3Hf3Ir2Lu3Mo2NbNi2Pd3Pt2Ru2W4Y4Zn2Zr | A4B4C3D3E3F3G2H2I2J2K2L2MNOP | [
"Ag",
"Co",
"Fe",
"Hf",
"Ir",
"Lu",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Ru",
"W",
"Y",
"Zn",
"Zr"
] | [
0.027777777777777776,
0.027777777777777776,
0.08333333333333333,
0.08333333333333333,
0.05555555555555555,
0.08333333333333333,
0.05555555555555555,
0.027777777777777776,
0.05555555555555555,
0.08333333333333333,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111,
0.1111111111111... | [
26,
26,
26,
27,
28,
28,
30,
30,
39,
39,
39,
39,
40,
41,
42,
42,
44,
44,
46,
46,
46,
47,
71,
71,
71,
72,
72,
72,
74,
74,
74,
74,
77,
77,
78,
78
] | 36 | 16 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__263",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__263",
"bcc_class_4__3548"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1259/MD_1242712427553142039921259.json | null | {"class": 4, "crystal": "bcc", "hea25s_name": 263, "hash": "12427124275531420399212594033725844707626332182535164619376294449844083268839193770996054801062434050263877229794982624627363845869911669387554311294790421", "id": "MD_1242712427553142039921259"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4934713279259763414881587 | 4934713279259763414881587265480622921393035641807085121766431753737510993765773197468030579564209798375300953643170747139144616484477968304491742714476629 | 2025-04-16T21:30:02 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -335.527746 | [
[
-0.63456251,
1.38125549,
-0.0739536
],
[
0.67287011,
-0.53422572,
-0.79122682
],
[
1.1320613,
-1.3148388,
0.9206861
],
[
-1.35400365,
-0.40245169,
-0.10286793
],
[
-1.43718852,
0.62654046,
0.35802361
],
[
0.78323955,
-1.182327... | [
[
0.000030221115229086788,
8.22742230073787e-7,
-5.286178296003022e-7
],
[
8.22742230073787e-7,
0.00002670951662604688,
3.7758943369298835e-7
],
[
-5.286178296003022e-7,
3.7758943369298835e-7,
0.00002179755853844194
]
] | false | null | null | null | null | null | 3.226163 | 1.23802 | null | CO_1134552764403224689295378 | 11345527644032246892953785518399719759238484540327246636707348850302526205953414447944310344568745641571089925614617891072847798564221011494505786128110603 | 13345671391196052861747189595413728928115614336423056204012135070490797670839986927120480121437606982663568960553910760697200857754836146585669274181432309 | [
[
9.72943489,
0,
0
],
[
4.86471745,
6.87974939,
0
],
[
0,
0,
31.46624898
]
] | [
[
3.26451763,
0.05408453,
4.68315362
],
[
4.87745338,
4.64256854,
6.94971599
],
[
3.274442,
4.6234061,
0.10233391
],
[
12.98271235,
4.60155946,
9.26604727
],
[
11.3545193,
6.8127418,
0.06916533
],
[
9.70533766,
4.61689958,
4... | [
true,
true,
true
] | Ag2Au3CoCr3Cu2Fe3Hf2IrLuMo4Nb2NiPd3Pt2RuSc2Ta2Ti2V3WZn2Zr2 | Ag2Au3CoCr3Cu2Fe3Hf2IrLuMo4Nb2NiPd3Pt2RuSc2Ta2Ti2V3WZn2Zr2 | A4B3C3D3E3F3G2H2I2J2K2L2M2N2O2P2QRSTUV | [
"Ag",
"Au",
"Co",
"Cr",
"Cu",
"Fe",
"Hf",
"Ir",
"Lu",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Ru",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Zn",
"Zr"
] | [
0.044444444444444446,
0.06666666666666667,
0.022222222222222223,
0.06666666666666667,
0.044444444444444446,
0.06666666666666667,
0.044444444444444446,
0.022222222222222223,
0.022222222222222223,
0.08888888888888889,
0.044444444444444446,
0.022222222222222223,
0.06666666666666667,
0.0444444... | [
71,
72,
72,
40,
40,
21,
21,
73,
73,
22,
22,
41,
41,
23,
23,
23,
30,
30,
24,
24,
24,
26,
26,
26,
27,
29,
29,
28,
47,
47,
42,
42,
42,
42,
77,
46,
46,
46,
44,
78,
78,
74,
79,
79,
79
] | 45 | 22 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__1076",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__1076",
"data__dataset_A_surface_random__surface_random_train_step_3.xyz__1076",
"data__data__dataset_A_surface_random__surface_random_train_step_5.xyz__1076",
"data__dat... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3666/MD_3434802651878896738053666.json | null | {"class": 2, "crystal": "bcc", "energy_sigma_towards_zero": -335.5283084, "origin": "basf", "surf": 110, "vacuum, A": 20, "hash": "3434802651878896738053666486938895188584075551051999661186763071730218455683773342379139168572814125118704328917181218330346453528476246786591910607539285", "id": "MD_3434802651878896738053... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4934769298894107013814035 | 4934769298894107013814035858069647670287568382706272531582269955201031128115545135626761918431089356309733719559708512000927660785947908161030321077010396 | 2025-04-16T21:13:40 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -446.157115 | [
[
-0.213966,
0.601222,
-0.1966
],
[
0.312564,
-0.213839,
0.236279
],
[
0.076883,
0.00845,
0.403648
],
[
-0.251908,
0.642253,
0.208332
],
[
-0.49985,
0.428478,
0.050541
],
[
-0.017633,
0.1255,
-0.409965
],
[
0.350571,... | [
[
0.000053431970006703314,
2.2544479175063372e-7,
-5.5376574013499995e-8
],
[
2.2544479175063372e-7,
0.0000529606088159955,
8.877003109712448e-8
],
[
-5.5376574013499995e-8,
8.877003109712448e-8,
0.00005380493113529315
]
] | false | null | null | null | null | null | 0.890575 | 0.498596 | null | CO_6264633764758398967509567 | 6264633764758398967509567263694020706903798325680386445734334659904583665451453275063760803230884769106672465777188254937366582000334740196011025637270155 | 9432619270597936970071789244898057725935112387973362093565647519164818182651890575884905456018945632197232475746512994439365383375667757686409921114635129 | [
[
9.946373543,
0,
0
],
[
0,
9.946373543,
0
],
[
0,
0,
6.630915695
]
] | [
[
1.65773,
4.97319,
4.97319
],
[
4.97319,
1.65773,
1.65773
],
[
0,
0,
0
],
[
1.65773,
4.97319,
1.65773
],
[
6.63092,
3.31546,
0
],
[
0,
0,
3.31546
],
[
0,
3.31546,
0
],
[
6.63092,
0,
0
],
... | [
true,
true,
true
] | Nb10Ta17W9 | Nb10Ta17W9 | A17B10C9 | [
"Nb",
"Ta",
"W"
] | [
0.2777777777777778,
0.4722222222222222,
0.25
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 36 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3740",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3740",
"bcc_class_1__19511"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6102/MD_3777587989193618156796102.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 3740, "hash": "3777587989193618156796102993234978601819594920293737441708430610358378689821019627934372654758816242791588665766011204868159211265253992063916531214820012", "id": "MD_3777587989193618156796102"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4931282792650002835322552 | 4931282792650002835322552986350054210834006757108583261487201234786317311028561234563563245498354899278024151886234819135902878534246918593962432310491638 | 2025-04-16T16:08:40 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -326.605723 | [
[
0.87500489,
-0.16186663,
1.12722593
],
[
1.30022332,
-0.05886653,
-1.73974974
],
[
0.65171364,
0.42828428,
-0.60676166
],
[
-1.00680589,
-0.15482285,
-0.25523004
],
[
-0.54905267,
-0.85894032,
1.24419542
],
[
-0.77612294,
0.31... | [
[
0.00003448150204808934,
2.7794943885513884e-7,
-5.243056131245733e-7
],
[
2.7794943885513884e-7,
0.0000359944143745369,
-8.427572055181328e-7
],
[
-5.243056131245733e-7,
-8.427572055181328e-7,
0.000026427059861301103
]
] | false | null | null | null | null | null | 2.450141 | 1.148978 | null | CO_8260205064447563305411082 | 8260205064447563305411082105934089621976928145304148789448077185858622505795033829165265344947539828042547847176519234054404158055812938687445912984030902 | 12080147873402429230707375673724158838092435186946499772351461108851211369666088900959535956305692760837778221072765323389587272738267856326538307675213147 | [
[
9.12572907,
0,
0
],
[
4.56286454,
7.9031132,
0
],
[
0,
0,
32.41854431
]
] | [
[
3.05822747,
1.71450217,
7.48274304
],
[
10.60030909,
2.69086147,
2.56627628
],
[
3.02236189,
3.49527226,
5.03438046
],
[
9.10582458,
1.80569556,
7.54130779
],
[
6.09901266,
1.86397549,
0.05618004
],
[
7.58637175,
2.66552227,
... | [
true,
true,
true
] | Ag3AuCrCuHf4Lu3Nb3Ni2Rh5Ru2Sc3Ta3Ti3V3W4Zn4 | Ag3AuCrCuHf4Lu3Nb3Ni2Rh5Ru2Sc3Ta3Ti3V3W4Zn4 | A5B4C4D4E3F3G3H3I3J3K3L2M2NOP | [
"Ag",
"Au",
"Cr",
"Cu",
"Hf",
"Lu",
"Nb",
"Ni",
"Rh",
"Ru",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Zn"
] | [
0.06666666666666667,
0.022222222222222223,
0.022222222222222223,
0.022222222222222223,
0.08888888888888889,
0.06666666666666667,
0.06666666666666667,
0.044444444444444446,
0.1111111111111111,
0.044444444444444446,
0.06666666666666667,
0.06666666666666667,
0.06666666666666667,
0.06666666666... | [
71,
71,
71,
72,
72,
72,
72,
21,
21,
21,
73,
73,
73,
22,
22,
22,
41,
41,
41,
23,
23,
23,
30,
30,
30,
30,
24,
29,
28,
28,
47,
47,
47,
44,
44,
45,
45,
45,
45,
45,
74,
74,
74,
74,
79
] | 45 | 16 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__2014",
"data__data__dataset_A_surface_random__surface_random_train_step_5.xyz__2014"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3052/MD_3780889188407217860933052.json | null | {"class": 2, "crystal": "fcc", "energy_sigma_towards_zero": -326.60114219, "origin": "basf", "surf": 111, "vacuum, A": 20, "hash": "3780889188407217860933052770577765994395340992857245064867949173432434545939291620113425633884071096010492930561553546204077290067456136630272139767483896", "id": "MD_378088918840721786093... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4936189130003127737106822 | 493618913000312773710682261484285046211935408692977077617665738830193381652590682983719002919003703701044160816334812514609064361641479130056904448070747 | 2025-04-17T18:16:17 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -302.002046 | [
[
1.330621,
-0.189043,
-0.232729
],
[
-1.716641,
0.041105,
-0.534533
],
[
1.445225,
-0.197195,
-2.324722
],
[
2.586106,
-0.218518,
-0.823726
],
[
-3.167001,
0.223686,
-0.712033
],
[
0.706705,
0.037675,
0.580951
],
[
... | [
[
-0.00032293638198587117,
0.0000011325960513008025,
0.00000432908850823342
],
[
0.0000011325960513008025,
-0.00032003187580930857,
-0.000007280026861065232
],
[
0.00000432908850823342,
-0.000007280026861065232,
-0.00033059323445399415
]
] | false | null | null | null | null | null | 12.1749 | 3.519459 | null | CO_4775683793458923947388126 | 4775683793458923947388126587624696013613066477109400099644610520459034168298004552869679332018738303870815975327506567120381693749817383385823529335453872 | 10550071101356392928691534997211676455416709587912258761956479297518110619022817551834207502189617992175713062575519303357988525806203880208223421197594602 | [
[
7.028363721,
0,
0
],
[
0,
7.028363721,
0
],
[
0,
0,
10.542545582
]
] | [
[
1.68541,
0.0145,
1.82361
],
[
0.01766,
3.5586,
7.06019
],
[
1.73276,
7.0273,
5.35581
],
[
3.54823,
5.32063,
8.84567
],
[
0.08496,
3.52842,
0.05466
],
[
3.51583,
5.28201,
5.22812
],
[
5.34357,
5.3001,
7.0851... | [
true,
true,
true
] | Ag3AuCo15Nb4Ni3Pd13Pt4Rh5 | Ag3AuCo15Nb4Ni3Pd13Pt4Rh5 | A15B13C5D4E4F3G3H | [
"Ag",
"Au",
"Co",
"Nb",
"Ni",
"Pd",
"Pt",
"Rh"
] | [
0.0625,
0.020833333333333332,
0.3125,
0.08333333333333333,
0.0625,
0.2708333333333333,
0.08333333333333333,
0.10416666666666667
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
41,
41,
41,
41,
45,
45,
45,
45,
45,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
47,
47,
47,
78,
78,
78,
78,
79
] | 48 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__277",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__277",
"fcc_class_4__23326"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/4855/MD_6721508732922098835144855.json | null | {"class": 4, "crystal": "fcc", "hea25s_name": 254, "hash": "6721508732922098835144855442431488953062487700491875372668625904658418744266320027180108267999766791716289137693274706885529779845316958840136994249439640", "id": "MD_6721508732922098835144855"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4936041364753436969368205 | 493604136475343696936820501737016398213722691487783064212755706907641391858110383632912137375732083445689711181940253768029783384919528219901348119817850 | 2025-04-17T18:06:06 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -351.485839 | [
[
-0.89789501,
1.24718896,
-0.59189474
],
[
0.22913534,
1.40098113,
-1.19293641
],
[
0.85422762,
-1.98534969,
-1.12817544
],
[
-0.5799152,
0.10415161,
-0.24735065
],
[
-0.39921621,
0.27401695,
-1.61912988
],
[
1.01346342,
-0.717... | [
[
0.000019060167635007184,
4.97753136075108e-7,
3.0405365588054427e-7
],
[
4.97753136075108e-7,
0.000018935204725636435,
-3.054183699611113e-7
],
[
3.0405365588054427e-7,
-3.054183699611113e-7,
0.000011180312982637772
]
] | false | null | null | null | null | null | 2.815191 | 1.565552 | null | CO_1195174956284957193140060 | 1195174956284957193140060559607332115779504912163710692030050074056315154587916786855880994968016579012920679847528301356446014199370830219292692598400206 | 5186996205317237280886106387525384408071369207238771769326306548977067265974222869419573242215280669754077460621929568304778192100502101258961989286837975 | [
[
8.74659905,
0,
0
],
[
0,
8.74659905,
0
],
[
0,
0,
27.28883254
]
] | [
[
2.88566685,
8.70870712,
3.02003627
],
[
8.74629537,
2.91680116,
0
],
[
8.70124758,
0.08438185,
0.03798469
],
[
5.89587285,
2.90343382,
3.02933849
],
[
0.00301364,
8.73721631,
5.84951898
],
[
7.24748095,
1.50967384,
4.43853... | [
true,
true,
true
] | Mn24Sc3TaV12Zn5 | Mn24Sc3TaV12Zn5 | A24B12C5D3E | [
"Mn",
"Sc",
"Ta",
"V",
"Zn"
] | [
0.5333333333333333,
0.06666666666666667,
0.022222222222222223,
0.26666666666666666,
0.1111111111111111
] | [
21,
21,
21,
73,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
30,
30,
30,
30,
30
] | 45 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__745",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__745",
"data__dataset_A_surface_random__surface_random_train_step_3.xyz__745",
"data__dataset_A_surface_random__surface_random_train_step_2.xyz__745",
"data__data__dataset... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0108/MD_2644090049853724040140108.json | null | {"class": 2, "crystal": "bcc", "energy_sigma_towards_zero": -351.46901456, "origin": "basf", "surf": 100, "vacuum, A": 20, "hash": "2644090049853724040140108478926799423808861672706627325380045872580723829234329267084919376970236433635521487292024013885289784030358651643634229956596161", "id": "MD_264409004985372404014... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4937839473472927286973809 | 4937839473472927286973809396687295270653690239997447706687381213652837733523693409633109639555371110120561678573856552504398636989711279125934353397147455 | 2025-04-16T21:56:50 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -188.813347 | [
[
-0.52070505,
0.03692503,
-0.66947481
],
[
1.24166471,
0.69703333,
1.79945713
],
[
-1.47761989,
0.73213634,
1.86947535
],
[
0.54433055,
-0.55886393,
-0.20382324
],
[
0.34590027,
-0.16308288,
0.21524139
],
[
-0.28446974,
-1.1571... | [
[
0.000021172149637137225,
0.0000015972167306233276,
-0.000010902009266160828
],
[
0.0000015972167306233276,
0.000028970789602091914,
-9.412965836431323e-7
],
[
-0.000010902009266160828,
-9.412965836431323e-7,
0.000016274399892861758
]
] | false | null | null | null | null | null | 6.92682 | 2.121843 | null | CO_3040242912409317621694335 | 3040242912409317621694335818517806652604037279163349625511658868516214982747789659058838015899318365380021857224297946151928193328812628201284194463463048 | 4111021229437246915638585251392801187450407286551833239698967679995266244241172092075888159526509367867548473760577887481588441027697021092703121008640498 | [
[
9.80513532,
0,
0
],
[
0,
9.80513532,
0
],
[
0,
0,
6.53675688
]
] | [
[
6.60581223,
7.4570221,
3.37520742
],
[
4.01628207,
9.72771789,
6.17063267
],
[
9.52236934,
2.8639805,
1.61045471
],
[
6.72947714,
8.29208293,
1.04919596
],
[
7.27102692,
2.05916166,
1.49816415
],
[
9.62076789,
5.56924528,
... | [
true,
true,
true
] | Au16Co18Zr2 | Au8Co9Zr | A9B8C | [
"Au",
"Co",
"Zr"
] | [
0.4444444444444444,
0.5,
0.05555555555555555
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
40,
40,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 36 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_B_bulk_md__bulk_md_train_step_2.xyz__42",
"data__dataset_B_bulk_md__bulk_md_train_step_3.xyz__42",
"data__dataset_B_bulk_md__bulk_md_train_step_1.xyz__42",
"data__dataset_B_bulk_md__bulk_md_train_step_4.xyz__42",
"data__dataset_B_bulk_md__bulk_md_train_step_5.xyz__42",
"data__data__dataset_... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4939752662121377689191897 | 4939752662121377689191897006433325529083207331407736108039290379231509855166270583411313156470236349300644721191312137674845686263227020523645240908150941 | 2025-04-16T17:33:31 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -197.90148 | [
[
2.480439,
-0.045993,
-1.590621
],
[
-0.084665,
-2.235125,
4.037834
],
[
0.022324,
-0.54788,
-0.791815
],
[
-0.188985,
0.786227,
2.129869
],
[
1.847278,
1.659945,
0.932326
],
[
-0.748527,
0.433089,
2.851534
],
[
0.3... | [
[
-0.00026395841790047785,
-0.000005055544234259692,
2.832834125299819e-7
],
[
-0.000005055544234259692,
-0.0002687438070411963,
0.000005429662369003729
],
[
2.832834125299819e-7,
0.000005429662369003729,
-0.00024949591499015685
]
] | false | null | null | null | null | null | 9.268312 | 3.638269 | null | CO_1981820979195925522849616 | 1981820979195925522849616651415062949841787229060207381822111876835256227508005520640879630400019605110902148826497166013150468281990442860796031213440727 | 7557460698901814510468566242178875972176441037564494381659898437032588804858820863809190833491809774525728323002251543502891278925369457450390037419790098 | [
[
8.523901998,
0,
0
],
[
0,
8.523901998,
0
],
[
0,
0,
5.682601332
]
] | [
[
1.26606,
1.40981,
4.31688
],
[
2.83491,
5.78406,
5.47788
],
[
4.13158,
7.05017,
1.40362
],
[
0.06863,
5.60458,
5.67596
],
[
7.02636,
4.20054,
1.52107
],
[
2.84411,
0.0415,
5.49099
],
[
1.35976,
4.2496,
1.39... | [
true,
true,
true
] | AuNi15Pd16Y4 | AuNi15Pd16Y4 | A16B15C4D | [
"Au",
"Ni",
"Pd",
"Y"
] | [
0.027777777777777776,
0.4166666666666667,
0.4444444444444444,
0.1111111111111111
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
39,
39,
39,
39,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
79
] | 36 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__294",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__294",
"bcc_class_2__24463"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3512/MD_1135855905833712802333512.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 293, "hash": "11358559058337128023335120452765644945345939564431040864873410648548566337280841489871782572356574213654078227345158846338817854842191249951440950183551974", "id": "MD_1135855905833712802333512"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4939060442256299645735355 | 4939060442256299645735355275044686779345139860491491107982476042776755562833773765239925729734848266175186406327365286267378531095415146868864911783362089 | 2025-04-16T17:18:18 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -353.503079 | [
[
-0.666306,
-0.471989,
-0.426088
],
[
0.120356,
-0.28004,
-0.087632
],
[
0.412805,
-0.148217,
0.095784
],
[
-1.138073,
0.29068,
0.098887
],
[
0.18252,
0.236539,
-0.016795
],
[
-0.258823,
0.120103,
0.605088
],
[
0.43... | [
[
0.00013564476416814538,
2.2594343413359034e-7,
0.0000022987647592916047
],
[
2.2594343413359034e-7,
0.00013591803188093646,
0.000001822491161982953
],
[
0.0000022987647592916047,
0.000001822491161982953,
0.0001338978757618346
]
] | false | null | null | null | null | null | 1.178764 | 0.649201 | null | CO_6452746681487802398737598 | 6452746681487802398737598796353861337490353557411429420963442416578739844099963011757612043541050630157795862632227325486186176234861246382877623724595517 | 445771151430017360468373229815336727272736024691725950723281724336746135842078442014874005319233982404418380577226104515734069754065272393142028360538385 | [
[
10.420740082,
0,
0
],
[
0,
10.420740082,
0
],
[
0,
0,
6.947160055
]
] | [
[
5.21037,
8.68395,
1.73679
],
[
6.94716,
3.47358,
0
],
[
8.68395,
8.68395,
5.21037
],
[
5.21037,
1.73679,
5.21037
],
[
1.73679,
8.68395,
5.21037
],
[
5.21037,
8.68395,
5.21037
],
[
6.94716,
0,
0
],
[
... | [
true,
true,
true
] | Au5Pt8Ta15W8 | Au5Pt8Ta15W8 | A15B8C8D5 | [
"Au",
"Pt",
"Ta",
"W"
] | [
0.1388888888888889,
0.2222222222222222,
0.4166666666666667,
0.2222222222222222
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
74,
74,
74,
74,
74,
74,
74,
74,
78,
78,
78,
78,
78,
78,
78,
78,
79,
79,
79,
79,
79
] | 36 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1847",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1847",
"bcc_class_1__16765"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5694/MD_1074477556848070245455694.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 1847, "hash": "10744775568480702454556940370081473465730225204629401151617250932112746423413088821733568367105892342646378878169149807686452786122310349583949315704569765", "id": "MD_1074477556848070245455694"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4939312350383428837587550 | 4939312350383428837587550959177153743405946192888781754122062182620972226021949196560268243190362431922086045999083097447286146592061555705672977153435775 | 2025-04-16T21:09:01 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -314.794359 | [
[
1.926565,
-6.708293,
-5.403663
],
[
-5.820578,
2.203314,
1.607676
],
[
2.170748,
-7.914451,
-7.103863
],
[
-7.380461,
-5.298506,
0.146942
],
[
-3.184598,
2.805369,
2.723325
],
[
-3.440048,
-3.730458,
-0.634583
],
[
... | [
[
-0.00044598830285859137,
0.000026867097019249204,
0.00003417195081708461
],
[
0.000026867097019249204,
-0.00040875906651357863,
-0.000004135934706422842
],
[
0.00003417195081708461,
-0.000004135934706422842,
-0.00041399283254766543
]
] | false | null | null | null | null | null | 30.182182 | 7.858664 | null | CO_6454397318052685774734799 | 6454397318052685774734799524927028433776268181428008808523443789234960059388852353845291150723140137027389309021427777794742325692800392196366387350258367 | 9949996668203093388156942555174530257439081253467617297416257438226610070068507656037493896189675228614026826872246407698278226985951581123326611892945821 | [
[
8.65994343,
0,
0
],
[
0,
8.65994343,
0
],
[
0,
0,
5.77329562
]
] | [
[
6.93276,
1.53433,
1.73814
],
[
7.58002,
6.93799,
4.20786
],
[
1.55736,
1.58953,
1.43236
],
[
1.84084,
4.49066,
1.32344
],
[
4.49816,
7.02288,
4.19101
],
[
0.14911,
2.9168,
0.01303
],
[
4.52928,
1.54913,
4.3... | [
true,
true,
true
] | AuIr7Mo4Ru2Ti8V8W6 | AuIr7Mo4Ru2Ti8V8W6 | A8B8C7D6E4F2G | [
"Au",
"Ir",
"Mo",
"Ru",
"Ti",
"V",
"W"
] | [
0.027777777777777776,
0.19444444444444445,
0.1111111111111111,
0.05555555555555555,
0.2222222222222222,
0.2222222222222222,
0.16666666666666666
] | [
22,
22,
22,
22,
22,
22,
22,
22,
23,
23,
23,
23,
23,
23,
23,
23,
42,
42,
42,
42,
44,
44,
74,
74,
74,
74,
74,
74,
77,
77,
77,
77,
77,
77,
77,
79
] | 36 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__625",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__625",
"bcc_class_3__1925"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6472/MD_5229118674696266771066472.json | null | {"class": 3, "crystal": "bcc", "hea25s_name": 621, "hash": "5229118674696266771066472119108793249823397134621310797625577981154235047925982158392105698410025360011599878702971439112456439959975169590793501844973109", "id": "MD_5229118674696266771066472"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_4930755039244105582476461 | 493075503924410558247646126375571785342762336751418933797502574876736754970431584362080086470340136216363121136974577874888598827556267685309581300852575 | 2025-04-16T21:51:46 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -326.924321 | [
[
-1.683748,
-2.731904,
1.214247
],
[
0.103812,
1.557838,
0.366859
],
[
1.381059,
-2.418861,
1.215648
],
[
5.341946,
0.873974,
-5.496357
],
[
3.844564,
2.237962,
0.304317
],
[
1.203688,
8.175066,
0.529726
],
[
0.0792... | [
[
-0.0003284630614635089,
0.000010820477379860244,
-0.000009475276578169941
],
[
0.000010820477379860244,
-0.00032454464001843274,
0.000005434442323721601
],
[
-0.000009475276578169941,
0.000005434442323721601,
-0.00032026273944133025
]
] | false | null | null | null | null | null | 15.461394 | 6.542778 | null | CO_2194156299152352554972455 | 2194156299152352554972455522049710809502445987176328554028693324707300653848256290689724552435565184098569185935356239739048823979615932696915745367723209 | 8889487372675739198837889317811713659716202261448517663476372290282072636511136131859811083726726592377340734425276194276619494565913728683009535524429527 | [
[
7.681278766,
0,
0
],
[
0,
7.681278766,
0
],
[
0,
0,
11.521918149
]
] | [
[
1.94091,
2.1773,
7.64908
],
[
7.58351,
7.67133,
3.69012
],
[
7.59837,
1.96506,
5.48444
],
[
0.12428,
0.14616,
7.88454
],
[
3.7137,
3.85893,
11.42
],
[
7.48265,
3.791,
11.46191
],
[
5.87663,
1.9121,
7.65235
... | [
true,
true,
true
] | Au3Fe3Pt11Ru4Ta4Y11Zr12 | Au3Fe3Pt11Ru4Ta4Y11Zr12 | A12B11C11D4E4F3G3 | [
"Au",
"Fe",
"Pt",
"Ru",
"Ta",
"Y",
"Zr"
] | [
0.0625,
0.0625,
0.22916666666666666,
0.08333333333333333,
0.08333333333333333,
0.22916666666666666,
0.25
] | [
26,
26,
26,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
44,
44,
44,
44,
73,
73,
73,
73,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
79,
79,
79
] | 48 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1500",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1500",
"fcc_class_3__24917"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1170/MD_9137359985564986305311170.json | null | {"class": 3, "crystal": "fcc", "hea25s_name": 1500, "hash": "9137359985564986305311170612186401756267498001366124129413848779076797371065229495348268831814303093639710077437319429150316636371821322264952774652952890", "id": "MD_9137359985564986305311170"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1004225712732589625663118 | 10042257127325896256631186520704717238005406399771708061464221482948466382430942717139989228349933611008782781055862430305668568707648648710718301125854825 | 2025-04-16T18:11:11 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -303.259311 | [
[
-0.385033,
-0.384653,
-0.354383
],
[
0.948656,
1.850486,
2.140681
],
[
4.917075,
-0.610899,
0.863191
],
[
1.900093,
-9.621082,
3.120411
],
[
3.416147,
1.447283,
6.607029
],
[
2.917386,
6.807578,
4.491569
],
[
19.19... | [
[
-0.00030560204566200215,
0.000015471182433813436,
0.000012874802189125465
],
[
0.000015471182433813436,
-0.0002821200369984644,
0.000005626735188292856
],
[
0.000012874802189125465,
0.000005626735188292856,
-0.0002864102898354814
]
] | false | null | null | null | null | null | 22.904829 | 6.733633 | null | CO_1199054282111484501676752 | 11990542821114845016767524941103761268407296136768021389411515739193429012762340126029285752980467467049813151845778176823756792084435443622425875437154869 | 5177898155566096081172864127031321519200455694507870302698828396740892428250880925527938748196199194200913971381013944571959035733682809203707732548331179 | [
[
7.532112317,
0,
0
],
[
0,
7.532112317,
0
],
[
0,
0,
11.298168475
]
] | [
[
3.69362,
3.79077,
7.63127
],
[
1.82059,
7.25608,
9.26442
],
[
7.28594,
5.7176,
5.69149
],
[
5.3959,
2.22462,
3.77141
],
[
1.71001,
3.78827,
5.36249
],
[
3.44743,
3.47968,
3.68148
],
[
3.50988,
0.21822,
0.06... | [
true,
true,
true
] | Ag9Fe2Pd9Rh8Ru7W3Y4Zr6 | Ag9Fe2Pd9Rh8Ru7W3Y4Zr6 | A9B9C8D7E6F4G3H2 | [
"Ag",
"Fe",
"Pd",
"Rh",
"Ru",
"W",
"Y",
"Zr"
] | [
0.1875,
0.041666666666666664,
0.1875,
0.16666666666666666,
0.14583333333333334,
0.0625,
0.08333333333333333,
0.125
] | [
26,
26,
39,
39,
39,
39,
40,
40,
40,
40,
40,
40,
44,
44,
44,
44,
44,
44,
44,
45,
45,
45,
45,
45,
45,
45,
45,
46,
46,
46,
46,
46,
46,
46,
46,
46,
47,
47,
47,
47,
47,
47,
47,
47,
47,
74,
74,
74
] | 48 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2022",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2022",
"fcc_class_3__1545"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/4621/MD_1004341752643086835404621.json | null | {"class": 3, "crystal": "fcc", "hea25s_name": 1960, "hash": "10043417526430868354046210473247271730883146930574596983720738721074018171176698140938606896452072582694939990959631122276301330315824129345368127078677956", "id": "MD_1004341752643086835404621"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1004227189627356593785052 | 10042271896273565937850529135794276219672616757559429805617827214437430526574840886985044802737975666141052619397132843381503523210888243912108616486606881 | 2025-04-16T20:38:45 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -279.302975 | [
[
-1.388237,
-0.046883,
-0.224938
],
[
0.459226,
-1.18861,
-1.646653
],
[
0.066232,
0.182474,
1.027534
],
[
1.531664,
-0.788961,
-0.005657
],
[
1.2216,
-0.899305,
0.58141
],
[
1.210282,
-0.611221,
0.290729
],
[
-0.47... | [
[
0.00008664870121764947,
7.244377826327452e-7,
-6.339731465622916e-7
],
[
7.244377826327452e-7,
0.00008519974773951165,
1.7842047765165668e-9
],
[
-6.339731465622916e-7,
1.7842047765165668e-9,
0.00008406173674358342
]
] | false | null | null | null | null | null | 2.561652 | 0.756623 | null | CO_9374307264359418285831133 | 9374307264359418285831133300662569679408446716449841629160352312353883001675007317923212072972373167295011283491153534768393591532260250709776530920179820 | 2442619324069617050359929178464130114145210183432092435476165221654335335611695344713378930850682257398477919929102704374054889921428274854121751319182063 | [
[
8.012904725,
0,
0
],
[
0,
8.012904725,
0
],
[
0,
0,
12.019357087
]
] | [
[
6.02266,
0.09517,
9.99367
],
[
7.96092,
6.08104,
9.984
],
[
8.0011,
7.98427,
11.94511
],
[
2.17466,
6.13094,
11.88334
],
[
2.00709,
6.0564,
3.98458
],
[
8.01019,
5.95439,
6.09152
],
[
7.96754,
7.84829,
3.96... | [
true,
true,
true
] | Co11Cu23Ti14 | Co11Cu23Ti14 | A23B14C11 | [
"Co",
"Cu",
"Ti"
] | [
0.22916666666666666,
0.4791666666666667,
0.2916666666666667
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1420",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1420",
"fcc_class_2__15733"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6019/MD_7346463593684453454916019.json | null | {"class": 2, "crystal": "fcc", "hea25s_name": 1415, "hash": "7346463593684453454916019388813028159902622964101865018414004408314221550716169235721919540807826764539171316023119892088644118555795624497402543657282658", "id": "MD_7346463593684453454916019"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1004212141732557086992291 | 1004212141732557086992291828842063033355598589146066466251875408402054670094721656061397181763431822652490966503394358198925705813924152269427257385979747 | 2025-04-16T21:12:08 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -277.723083 | [
[
-0.20295,
0.835803,
0.575703
],
[
2.111074,
1.776148,
-1.45908
],
[
-1.861979,
1.762741,
1.277173
],
[
2.126146,
1.94315,
-0.053548
],
[
-0.373759,
3.00138,
1.648972
],
[
3.245903,
-1.79422,
-0.842188
],
[
2.151582... | [
[
-0.00026433172963699316,
0.000005538689746908465,
-0.000004180835894750637
],
[
0.000005538689746908465,
-0.0002740736240643002,
0.0000047991719278349
],
[
-0.000004180835894750637,
0.0000047991719278349,
-0.0002722822902599648
]
] | false | null | null | null | null | null | 8.618099 | 3.291256 | null | CO_7598540969520951082156464 | 7598540969520951082156464637264618187457619127127719287515187221384713471269351383053100676714793398540327728052330263055236229260502934945681073595377442 | 6904429250957076323207725517557331804495830105356316213252488001880605818660753247757262150388588821008485576134375994055506714056969533102468422994162648 | [
[
7.276813631,
0,
0
],
[
0,
7.276813631,
0
],
[
0,
0,
10.915220447
]
] | [
[
7.2278,
1.76283,
9.06992
],
[
5.45549,
5.4242,
3.63824
],
[
5.5724,
7.19362,
9.09638
],
[
1.82874,
5.41055,
7.27297
],
[
3.64332,
5.45067,
5.44634
],
[
1.76296,
3.65299,
9.19257
],
[
1.84338,
1.84504,
10.87... | [
true,
true,
true
] | Au8Co5Cu10Pt10TiV8Y6 | Au8Co5Cu10Pt10TiV8Y6 | A10B10C8D8E6F5G | [
"Au",
"Co",
"Cu",
"Pt",
"Ti",
"V",
"Y"
] | [
0.16666666666666666,
0.10416666666666667,
0.20833333333333334,
0.20833333333333334,
0.020833333333333332,
0.16666666666666666,
0.125
] | [
22,
23,
23,
23,
23,
23,
23,
23,
23,
27,
27,
27,
27,
27,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
39,
39,
39,
39,
39,
39,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
79,
79,
79,
79,
79,
79,
79,
79
] | 48 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__431",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__431",
"fcc_class_2__1529"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/9026/MD_1128699298194623309949026.json | null | {"class": 2, "crystal": "fcc", "hea25s_name": 429, "hash": "11286992981946233099490266711335583806820293916220008075654529244923485515965453714171902094788260678053624667953719745893613313517749168818194872682103624", "id": "MD_1128699298194623309949026"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1004583207270975636693357 | 10045832072709756366933578963310225065634274572875813413161397384727893938065549217082327479574667790483395368525389818895587128582117183164773695957991541 | 2025-04-16T18:34:51 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -243.84785 | [
[
-1.652772,
0.207868,
1.28516
],
[
1.941992,
-0.780456,
-2.548482
],
[
0.600067,
2.510772,
-0.622023
],
[
-1.827143,
1.723826,
0.609637
],
[
0.40853,
0.431673,
0.27089
],
[
2.083097,
-1.930552,
1.676246
],
[
-1.5362... | [
[
-0.00013815198092173093,
0.00000556859660295501,
-3.817613875202926e-7
],
[
0.00000556859660295501,
-0.00013177314108983848,
-0.000011159067244818625
],
[
-3.817613875202926e-7,
-0.000011159067244818625,
-0.00012870772535368197
]
] | false | null | null | null | null | null | 7.147339 | 2.924805 | null | CO_2968108275860321632743315 | 2968108275860321632743315787346321100140731656375919218758732630417827770275004935049301087382578716795955871197308259635801341974642213008653764007100708 | 1111073021977566903430014735976315754641639194244580506741613553958270369746937222894140411237747423818939501068365850449223173402322522248843478217468784 | [
[
8.883448594,
0,
0
],
[
0,
8.883448594,
0
],
[
0,
0,
5.922299062
]
] | [
[
7.46244,
1.41561,
1.43864
],
[
2.99434,
8.79093,
3.03949
],
[
5.97703,
2.91423,
0.1314
],
[
0.05544,
3.0158,
5.87261
],
[
3.00284,
2.95243,
2.92077
],
[
2.88239,
0.00632,
5.79263
],
[
5.94331,
0.03355,
2.86... | [
true,
true,
true
] | Au3CrCu4Hf3Mn5MoPd5Rh2ScTaTiV3Zn4Zr2 | Au3CrCu4Hf3Mn5MoPd5Rh2ScTaTiV3Zn4Zr2 | A5B5C4D4E3F3G3H2I2JKLMN | [
"Au",
"Cr",
"Cu",
"Hf",
"Mn",
"Mo",
"Pd",
"Rh",
"Sc",
"Ta",
"Ti",
"V",
"Zn",
"Zr"
] | [
0.08333333333333333,
0.027777777777777776,
0.1111111111111111,
0.08333333333333333,
0.1388888888888889,
0.027777777777777776,
0.1388888888888889,
0.05555555555555555,
0.027777777777777776,
0.027777777777777776,
0.027777777777777776,
0.08333333333333333,
0.1111111111111111,
0.05555555555555... | [
21,
22,
23,
23,
23,
24,
25,
25,
25,
25,
25,
29,
29,
29,
29,
30,
30,
30,
30,
40,
40,
42,
45,
45,
46,
46,
46,
46,
46,
72,
72,
72,
73,
79,
79,
79
] | 36 | 14 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__747",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__747",
"bcc_class_4__22436"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8423/MD_1291952998744197264558423.json | null | {"class": 4, "crystal": "bcc", "hea25s_name": 746, "hash": "12919529987441972645584237569387643778923386684830236348175794144063060829862218088865770145649549470674145696026080220224135754289400197168868922576876602", "id": "MD_1291952998744197264558423"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1004806013037414051131481 | 10048060130374140511314811726579511449447465886386093922954609203834342282199880090036139410013337084298174263659998490355054213842757333967661473407161834 | 2025-04-16T18:55:31 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -390.833484 | [
[
-1.02560674,
-0.25136006,
-1.7745794
],
[
-0.66763512,
-0.37474806,
1.78938515
],
[
0.23388636,
-0.74402196,
2.31451631
],
[
-0.81671427,
-1.08343646,
1.3782703
],
[
-0.03266073,
-0.7696594,
-2.55087381
],
[
-2.31903426,
0.409... | [
[
0.00001359067011677382,
-0.0000029311067648107293,
-0.0000011735366517370124
],
[
-0.0000029311067648107293,
0.000014935920794389353,
-5.294558916203076e-7
],
[
-0.0000011735366517370124,
-5.294558916203076e-7,
0.0000113790763047875
]
] | false | null | null | null | null | null | 3.541603 | 1.470386 | null | CO_5192703484253371230432217 | 5192703484253371230432217665686776712460637433399811099884342430648264218070902163729415454562765909569969650659765162952464127859651529820144659317415708 | 8723969420258713441815125206020632948191258174583555686328968696595756218340747306950185198538125100189618835372792533890774991269710846750015825926957815 | [
[
8.62245675,
0,
0
],
[
4.31122838,
7.46726659,
0
],
[
0,
0,
31.73367743
]
] | [
[
2.87415222,
1.65939256,
0
],
[
11.49660902,
4.97817775,
2.34673559
],
[
11.49660902,
4.97817775,
9.38694205
],
[
4.31122833,
2.48908884,
2.34673559
],
[
11.49660902,
6.63757031,
0
],
[
7.18538069,
4.14848147,
7.04020646
... | [
true,
true,
true
] | Cu7Hf7Nb2Rh9Ru2Ta2TiV2W8Y5 | Cu7Hf7Nb2Rh9Ru2Ta2TiV2W8Y5 | A9B8C7D7E5F2G2H2I2J | [
"Cu",
"Hf",
"Nb",
"Rh",
"Ru",
"Ta",
"Ti",
"V",
"W",
"Y"
] | [
0.15555555555555556,
0.15555555555555556,
0.044444444444444446,
0.2,
0.044444444444444446,
0.044444444444444446,
0.022222222222222223,
0.044444444444444446,
0.17777777777777778,
0.1111111111111111
] | [
39,
39,
39,
39,
39,
72,
72,
72,
72,
72,
72,
72,
73,
73,
22,
41,
41,
23,
23,
29,
29,
29,
29,
29,
29,
29,
44,
44,
45,
45,
45,
45,
45,
45,
45,
45,
45,
74,
74,
74,
74,
74,
74,
74,
74
] | 45 | 10 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__1949",
"data__data__dataset_A_surface_random__surface_random_train_step_5.xyz__1949"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/7206/MD_5781407048957621668727206.json | null | {"class": 1, "crystal": "fcc", "energy_sigma_towards_zero": -390.82264053, "origin": "basf", "surf": 111, "vacuum, A": 20, "hash": "5781407048957621668727206898963881792732904550399944150603924324669356038852774820834331012882670237616169793253357258929352095452166603787958635171081640", "id": "MD_578140704895762166872... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1004875659810273191958173 | 10048756598102731919581731987028431733500031975846935070054011247605135911690456429849409028063053145819189412947541860161355323624100026977211240880319858 | 2025-04-16T21:23:51 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -254.098866 | [
[
3.665299,
-1.687136,
0.496011
],
[
0.572387,
0.226506,
0.03395
],
[
0.529829,
-0.964042,
0.703943
],
[
0.536943,
-1.098878,
-2.007471
],
[
10.507319,
-2.608967,
4.874267
],
[
1.454126,
-1.375712,
2.288243
],
[
-4.6... | [
[
-0.0001073838253410059,
0.000012270470994843771,
-0.0000017300592258859913
],
[
0.000012270470994843771,
-0.00010911390794075361,
-0.000011894490742450884
],
[
-0.0000017300592258859913,
-0.000011894490742450884,
-0.00011570731203177484
]
] | false | null | null | null | null | null | 11.873034 | 3.665681 | null | CO_2045905901422393656811260 | 2045905901422393656811260981444643571574358149387887859566754495593891730817064154866191960097358344685717443323963885298516429093175731005716163976237835 | 1356055148965009285157827466487195271261963706867159937309130329677197830528330122856229519096043434372826532900305310427621046036907923492793496235712398 | [
[
7.673299683,
0,
0
],
[
0,
7.673299683,
0
],
[
0,
0,
11.509949525
]
] | [
[
1.82716,
3.92788,
9.59358
],
[
5.61437,
0.10308,
1.78095
],
[
7.54519,
0.2422,
7.53018
],
[
0.06076,
3.68565,
4.00861
],
[
3.58272,
5.75204,
1.79618
],
[
1.67148,
5.71606,
3.95953
],
[
2.03892,
3.90818,
1.9... | [
true,
true,
true
] | AgCu8Mn7Ni3Pt6Sc8Y8Zn7 | AgCu8Mn7Ni3Pt6Sc8Y8Zn7 | A8B8C8D7E7F6G3H | [
"Ag",
"Cu",
"Mn",
"Ni",
"Pt",
"Sc",
"Y",
"Zn"
] | [
0.020833333333333332,
0.16666666666666666,
0.14583333333333334,
0.0625,
0.125,
0.16666666666666666,
0.16666666666666666,
0.14583333333333334
] | [
21,
21,
21,
21,
21,
21,
21,
21,
25,
25,
25,
25,
25,
25,
25,
28,
28,
28,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
39,
39,
39,
39,
39,
39,
39,
39,
47,
78,
78,
78,
78,
78,
78
] | 48 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1452",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1452",
"fcc_class_3__14404"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/4791/MD_1303738829007911532354791.json | null | {"class": 3, "crystal": "fcc", "hea25s_name": 1452, "hash": "13037388290079115323547915188765831468053787137090992297115685412414299830728398181335805557758612658551644335258195113018232391619586631613682564578980462", "id": "MD_1303738829007911532354791"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1004941797565846697476987 | 10049417975658466974769879603625287825272428936970233258509687202794093660200703981524503238726783524195547063802404199189121079757103312970736975215254093 | 2025-04-16T21:09:01 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -234.422573 | [
[
0.357961,
0.801219,
0.068578
],
[
0.831423,
0.933994,
0.087998
],
[
0.194858,
-0.052466,
-0.374386
],
[
0.530999,
0.145011,
-1.286369
],
[
0.838477,
-0.554116,
0.86671
],
[
1.00787,
0.101282,
-0.153866
],
[
-0.0221... | [
[
0.00009750411862510924,
3.1644313099659547e-8,
0.000002852398047543632
],
[
3.1644313099659547e-8,
0.00009911178062419745,
0.000002674273638806856
],
[
0.000002852398047543632,
0.000002674273638806856,
0.00009466197391156514
]
] | false | null | null | null | null | null | 3.959271 | 1.012438 | null | CO_5383360831612894741062427 | 538336083161289474106242783292345140635524774976342451421555398380569666114767968270904846709718815081157074696879100830326146346684259736930061744464184 | 1705428857865013254271245115692279443985131798262647301463231200557211075794371081613732930555086743347675620918126525815416710545522036571876090708650037 | [
[
10.129449811,
0,
0
],
[
0,
10.129449811,
0
],
[
0,
0,
6.752966541
]
] | [
[
3.40807,
9.91893,
0.02013
],
[
1.7346,
4.95371,
1.91436
],
[
8.36014,
5.15167,
5.01268
],
[
1.58771,
8.26717,
5.1083
],
[
6.72843,
6.8284,
0.04387
],
[
1.68779,
4.94988,
5.16762
],
[
5.04546,
5.09353,
1.685... | [
true,
true,
true
] | Ag3Fe3IrNi3Pd2Ru6V6Zn6Zr6 | Ag3Fe3IrNi3Pd2Ru6V6Zn6Zr6 | A6B6C6D6E3F3G3H2I | [
"Ag",
"Fe",
"Ir",
"Ni",
"Pd",
"Ru",
"V",
"Zn",
"Zr"
] | [
0.08333333333333333,
0.08333333333333333,
0.027777777777777776,
0.08333333333333333,
0.05555555555555555,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
23,
23,
23,
23,
23,
23,
26,
26,
26,
28,
28,
28,
30,
30,
30,
30,
30,
30,
40,
40,
40,
40,
40,
40,
44,
44,
44,
44,
44,
44,
46,
46,
47,
47,
47,
77
] | 36 | 9 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__43",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__43",
"bcc_class_4__13619"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0840/MD_5983513515011160053940840.json | null | {"class": 4, "crystal": "bcc", "hea25s_name": 43, "hash": "598351351501116005394084011716930298097979681258627720661494297417010322531403463578946605559908267381920439672060065218720002614669791374936397883717033", "id": "MD_5983513515011160053940840"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005048404904144821584711 | 1005048404904144821584711484618594380293355859806032997288921196380410809955345699245556432641390870570938895445888404058662520596978032520377259764455663 | 2025-04-16T21:57:13 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -198.494726 | [
[
-1.044986,
-0.972821,
0.009821
],
[
-0.913355,
1.108536,
1.440551
],
[
-0.375007,
-0.628004,
1.264617
],
[
0.411763,
0.031226,
0.737572
],
[
1.09404,
0.453467,
-1.35583
],
[
0.551369,
0.267924,
0.038352
],
[
-0.159... | [
[
-0.00004699281392469119,
0.000001000046777237536,
0.000007868818332959316
],
[
0.000001000046777237536,
-0.00005338946074355626,
-0.000003218479469506109
],
[
0.000007868818332959316,
-0.000003218479469506109,
-0.00005073112028714232
]
] | false | null | null | null | null | null | 5.700024 | 2.026579 | null | CO_3406605467229231205481416 | 3406605467229231205481416364077699302695679486758576936218868393546299884960363685908330903902544026894279707625567102245765783298562932732555510851048558 | 5278216092198360687867548486428094612979452406312701629452368004944247965800437090726353636030963913806232079276193744004222157249253024404127077434279666 | [
[
9.151495413,
0,
0
],
[
0,
9.151495413,
0
],
[
0,
0,
6.100996942
]
] | [
[
6.25189,
9.10438,
0.00398
],
[
6.07082,
3.05219,
2.9417
],
[
9.11768,
3.04885,
5.98145
],
[
3.1378,
6.05796,
3.08542
],
[
1.47296,
1.5352,
4.73269
],
[
6.03372,
3.12723,
0.00391
],
[
3.0493,
9.09602,
0.1354... | [
true,
true,
true
] | Ag9Cr4Cu14Ir2Zr7 | Ag9Cr4Cu14Ir2Zr7 | A14B9C7D4E2 | [
"Ag",
"Cr",
"Cu",
"Ir",
"Zr"
] | [
0.25,
0.1111111111111111,
0.3888888888888889,
0.05555555555555555,
0.19444444444444445
] | [
24,
24,
24,
24,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
40,
40,
40,
40,
40,
40,
40,
47,
47,
47,
47,
47,
47,
47,
47,
47,
77,
77
] | 36 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__4463",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__4463",
"bcc_class_2__16472"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8298/MD_1210455392850417009638298.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 4456, "hash": "12104553928504170096382989826336039036176895967072878658224669449941582620058383446490340720798185004176615409539819631230679876490616567996158302390979830", "id": "MD_1210455392850417009638298"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005005580710566399626026 | 10050055807105663996260266246421920285963260593262387640123969378608638907248119628660094782942918836940502262412072790886054639963992285018505887047593698 | 2025-04-16T20:41:25 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -274.176202 | [
[
-1.350275,
-1.245249,
-1.365141
],
[
-1.368924,
-0.580317,
0.47117
],
[
-0.038503,
-0.362056,
-1.699331
],
[
-0.904953,
-0.936554,
1.710285
],
[
0.069066,
-1.062893,
1.448424
],
[
-0.425562,
2.349892,
-1.78973
],
[
... | [
[
-0.0003435628955651899,
0.0000065180467608969184,
-0.00002386310000035592
],
[
0.0000065180467608969184,
-0.0003516397646411506,
0.00001365040145937828
],
[
-0.00002386310000035592,
0.00001365040145937828,
-0.00033231567769660924
]
] | false | null | null | null | null | null | 10.896272 | 4.326974 | null | CO_5951685013624482099214357 | 5951685013624482099214357177292011829159275689473483790960476100960462237086295147267417770213330333066258204475892904547190852562567234996149246923052828 | 10188183832656766677769466282814418529899539021332553651117085205349028485786609398089743178272413358337298384743688825052272105899076030853937173606536960 | [
[
8.315607084,
0,
0
],
[
0,
8.315607084,
0
],
[
0,
0,
5.543738056
]
] | [
[
2.70333,
0.06043,
0.07564
],
[
1.4946,
4.31412,
4.22842
],
[
1.26499,
6.89198,
1.53802
],
[
0.02053,
2.73589,
2.7923
],
[
1.35648,
6.94147,
4.12855
],
[
6.86744,
1.26315,
1.43538
],
[
5.6808,
5.47284,
0.013... | [
true,
true,
true
] | CoMn13Rh22 | CoMn13Rh22 | A22B13C | [
"Co",
"Mn",
"Rh"
] | [
0.027777777777777776,
0.3611111111111111,
0.6111111111111112
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
27,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 36 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__36",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__36",
"bcc_class_2__12259"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/7597/MD_5843213546462287740407597.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 36, "hash": "5843213546462287740407597397932855645485842133344769588436891665009412950809283464721627931203070968055741165170082064984866214914755544850362674322869517", "id": "MD_5843213546462287740407597"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005002170828118701922124 | 1005002170828118701922124164678472339259168163270854228944360536814458827784685164611523819548017968242240345778375761619234126562127690950567784212916596 | 2025-04-16T17:07:03 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -368.548535 | [
[
-0.588442,
0.781562,
0.163345
],
[
0.380304,
0.549586,
-0.205977
],
[
-0.372912,
0.949008,
-1.578043
],
[
0.199979,
0.358183,
-0.246034
],
[
1.130605,
0.190733,
0.495658
],
[
2.170454,
0.886439,
-0.254661
],
[
-1.1... | [
[
-0.00002639792907589769,
8.976108283325071e-7,
1.7509359800286818e-7
],
[
8.976108283325071e-7,
-0.000028292812983212536,
0.000002700401720545058
],
[
1.7509359800286818e-7,
0.000002700401720545058,
-0.000023159200050871203
]
] | false | null | null | null | null | null | 2.990175 | 1.513633 | null | CO_3628573943921546709403246 | 3628573943921546709403246407636108988885535987793469573257932587815136053334650668004543102049535807290092387554873778278076441801653881826321707825337893 | 9153870029004440189403818757565770041402719717843845351614810624712467730768833213515096138083182200573074775598631069446234912154886132654316032414968776 | [
[
7.866577599,
0,
0
],
[
0,
7.866577599,
0
],
[
0,
0,
11.799866399
]
] | [
[
5.94525,
1.89811,
7.89162
],
[
5.82434,
5.87794,
3.93644
],
[
5.84798,
0.03428,
5.96452
],
[
5.94759,
3.78937,
9.85264
],
[
7.78081,
2.08562,
2.04829
],
[
7.71072,
3.95446,
3.99315
],
[
6.01021,
0.1509,
9.7... | [
true,
true,
true
] | Ag9Nb12Pd10Ti5V12 | Ag9Nb12Pd10Ti5V12 | A12B12C10D9E5 | [
"Ag",
"Nb",
"Pd",
"Ti",
"V"
] | [
0.1875,
0.25,
0.20833333333333334,
0.10416666666666667,
0.25
] | [
22,
22,
22,
22,
22,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 48 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2772",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2772",
"fcc_class_2__18742"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/6778/MD_1018938815461027564986778.json | null | {"class": 2, "crystal": "fcc", "hea25s_name": 2765, "hash": "10189388154610275649867789139900631190858157650827904741918014755685052628495079026091055279826898706548452694808507371714027396209088328752481967186412956", "id": "MD_1018938815461027564986778"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005036768165137722052818 | 10050367681651377220528187114432225054127804961353121724244238484487209472333366318537740540624505911295646262559387738619427922915677993971607834333818199 | 2025-04-16T21:51:46 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -301.564558 | [
[
-0.501868,
0.949448,
0.757102
],
[
1.609024,
-0.480997,
-1.104492
],
[
-0.877335,
-0.791399,
-0.852853
],
[
1.23272,
-0.61706,
0.455653
],
[
-1.639622,
-0.071204,
0.34755
],
[
2.238529,
1.378731,
0.29415
],
[
-1.55... | [
[
0.000012706662314978672,
0.000002124302255554666,
-0.00000281291959513049
],
[
0.000002124302255554666,
0.000016333276679291136,
0.0000020749210770674958
],
[
-0.00000281291959513049,
0.0000020749210770674958,
0.00001720069237394945
]
] | false | null | null | null | null | null | 3.541266 | 1.70352 | null | CO_1870087307097712308998641 | 1870087307097712308998641593576858099292490645531239065380411446409117488817383016172557278322347962579647622210088872344346800476126378828162156574948743 | 11209732322993056563747682107104672404661736350981992564486630690900438498634267517645918894045777563938321285335767385210878673761601800677507810955116162 | [
[
9.985423064,
0,
0
],
[
0,
9.985423064,
0
],
[
0,
0,
6.656948709
]
] | [
[
0.22972,
0.03161,
0.05756
],
[
6.57651,
0.00804,
3.36216
],
[
3.3721,
6.65725,
3.28117
],
[
6.71226,
6.64733,
0.01288
],
[
3.3918,
3.28501,
3.38878
],
[
6.58727,
6.65585,
3.28721
],
[
9.97263,
6.65511,
3.26... | [
true,
true,
true
] | AgIr5Pd7Ta7V5Y10Zr | AgIr5Pd7Ta7V5Y10Zr | A10B7C7D5E5FG | [
"Ag",
"Ir",
"Pd",
"Ta",
"V",
"Y",
"Zr"
] | [
0.027777777777777776,
0.1388888888888889,
0.19444444444444445,
0.19444444444444445,
0.1388888888888889,
0.2777777777777778,
0.027777777777777776
] | [
23,
23,
23,
23,
23,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
40,
46,
46,
46,
46,
46,
46,
46,
47,
73,
73,
73,
73,
73,
73,
73,
77,
77,
77,
77,
77
] | 36 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1051",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1051",
"bcc_class_2__8050"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/2022/MD_7575662589803465581482022.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 1049, "hash": "7575662589803465581482022161090630415888149206718856588299232158838202270962461115269109377766991092345782426276953152524786329196259436640923969219511540", "id": "MD_7575662589803465581482022"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005058716016512533352183 | 10050587160165125333521835079969426588486330497066995273253564140424503639327283855263345806345946388701207572380224351550720534547333387884540908542890053 | 2025-04-16T16:29:57 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -319.668799 | [
[
-0.062698,
0.396734,
0.192947
],
[
0.606763,
0.605534,
-1.57706
],
[
0.189275,
0.13493,
0.319344
],
[
0.027214,
0.084688,
-0.10756
],
[
0.430964,
0.218404,
0.728023
],
[
-0.234359,
-0.129858,
0.0953
],
[
0.388134,
... | [
[
0.00006477489994330633,
-0.0000021004726035504044,
-0.0000011554634793317027
],
[
-0.0000021004726035504044,
0.00006577315862012373,
-5.126160566102304e-7
],
[
-0.0000011554634793317027,
-5.126160566102304e-7,
0.00006383761977602346
]
] | false | null | null | null | null | null | 2.351644 | 0.876078 | null | CO_4207389701177442543447145 | 4207389701177442543447145915401403919212800363523444514609884457901356366998986056438458088233143217879706044300906124346636357488313896236101950566023308 | 366027682249015368292568250852194662738214431802609928556308394691290842114978885077458148430004323580364495660974153457609782675664728438640118252311216 | [
[
8.035659945,
0,
0
],
[
0,
8.035659945,
0
],
[
0,
0,
12.053489918
]
] | [
[
0,
2.00891,
6.02674
],
[
2.00891,
0,
10.04457
],
[
6.02674,
4.01783,
2.00891
],
[
0,
4.01783,
4.01783
],
[
4.01783,
6.02674,
2.00891
],
[
6.02674,
0,
6.02674
],
[
4.01783,
2.00891,
2.00891
],
[
6.02... | [
true,
true,
true
] | Ir6Pd15Ru13Y4Zn10 | Ir6Pd15Ru13Y4Zn10 | A15B13C10D6E4 | [
"Ir",
"Pd",
"Ru",
"Y",
"Zn"
] | [
0.125,
0.3125,
0.2708333333333333,
0.08333333333333333,
0.20833333333333334
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
39,
39,
39,
39,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
77,
77,
77,
77,
77,
77
] | 48 | 5 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3284",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3284",
"fcc_class_1__19810"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1924/MD_1015409876008141093211924.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 3278, "hash": "10154098760081410932119249411002011125611099074472878348506587359013695409894409800382311867002604196773673775885538556347652023822423994706455805121562467", "id": "MD_1015409876008141093211924"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005168638569799092196187 | 10051686385697990921961878193186879750551854516805985063559107017135796868306739674522886755796066528990134304722458569571273911351766870375186608439890272 | 2025-04-17T17:56:16 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -255.551972 | [
[
-1.080942,
-0.270254,
1.740844
],
[
-3.277279,
-2.416915,
-0.448687
],
[
-1.860684,
-0.87608,
0.119371
],
[
1.310092,
-2.628693,
0.127786
],
[
-0.296539,
0.309886,
-0.786333
],
[
1.717313,
-0.411229,
-1.340601
],
[
... | [
[
-0.0003194204857087932,
0.000011082171135465655,
0.000003848884206515368
],
[
0.000011082171135465655,
-0.00032911581161230443,
-0.000008816262234438549
],
[
0.000003848884206515368,
-0.000008816262234438549,
-0.0002993714272784435
]
] | false | null | null | null | null | null | 4.844684 | 2.283881 | null | CO_1310980717775969404198618 | 13109807177759694041986182362036294186694380590191721762779829788291031518768763008599668689712487354448884978058490225648044460235053873470595554777902384 | 12183922208684291220012117380817691600421684269801675481585942524572600140105078898993597995452216620394327767743436955435663372331954059467661474587806034 | [
[
8.423476241,
0,
0
],
[
0,
8.423476241,
0
],
[
0,
0,
5.615650828
]
] | [
[
1.47975,
4.30382,
1.45716
],
[
4.31604,
1.39753,
1.41442
],
[
7.00868,
4.20853,
4.15657
],
[
8.3548,
0.05765,
2.81094
],
[
5.48051,
5.66428,
2.81056
],
[
2.76281,
8.40717,
2.86346
],
[
1.39021,
1.37147,
4.1... | [
true,
true,
true
] | Au3Cu4Fe5LuMo4Ni3PdRu6Sc4V4Zr | Au3Cu4Fe5LuMo4Ni3PdRu6Sc4V4Zr | A6B5C4D4E4F4G3H3IJK | [
"Au",
"Cu",
"Fe",
"Lu",
"Mo",
"Ni",
"Pd",
"Ru",
"Sc",
"V",
"Zr"
] | [
0.08333333333333333,
0.1111111111111111,
0.1388888888888889,
0.027777777777777776,
0.1111111111111111,
0.08333333333333333,
0.027777777777777776,
0.16666666666666666,
0.1111111111111111,
0.1111111111111111,
0.027777777777777776
] | [
21,
21,
21,
21,
23,
23,
23,
23,
26,
26,
26,
26,
26,
28,
28,
28,
29,
29,
29,
29,
40,
42,
42,
42,
42,
44,
44,
44,
44,
44,
44,
46,
71,
79,
79,
79
] | 36 | 11 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1887",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1887",
"bcc_class_4__15518"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/2870/MD_1035925163863101628312870.json | null | {"class": 4, "crystal": "bcc", "hea25s_name": 1834, "hash": "10359251638631016283128707872680282183348268483139600509560250306430284543155663710983144598506839167304753271994146734948864776273479695992537489168263834", "id": "MD_1035925163863101628312870"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005269128182136519427848 | 10052691281821365194278481029464035338935579361460014147810814076220523821911326589794533486860460226461880363041384387873220329046311150304839693133941460 | 2025-04-17T17:56:16 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -280.897235 | [
[
0.926894,
-0.786542,
-0.431984
],
[
-0.985325,
0.127573,
0.226098
],
[
-1.532165,
0.925122,
0.691049
],
[
0.481099,
0.742408,
-0.598516
],
[
1.162476,
-2.930353,
0.090134
],
[
1.155353,
-0.80578,
-2.037319
],
[
-2.... | [
[
0.00008584806464587117,
3.6852399051024173e-7,
9.063331743906306e-7
],
[
3.6852399051024173e-7,
0.00008420292265954523,
7.55178306413296e-7
],
[
9.063331743906306e-7,
7.55178306413296e-7,
0.00007998689741600361
]
] | false | null | null | null | null | null | 4.232021 | 1.424518 | null | CO_4286086745989099989393041 | 4286086745989099989393041815918111161798283097424779411662661314528136314604133855207479307466428181310489380333772068802787350920293949575483284363585535 | 11301688775660294946288543032287207167101279736040009756174137177643702574095655854239447780375587259009463578019321281465915941272755528616324885030799474 | [
[
10.378358389,
0,
0
],
[
0,
10.378358389,
0
],
[
0,
0,
6.918905593
]
] | [
[
7.04632,
3.52945,
0.03658
],
[
10.35013,
3.4154,
3.35237
],
[
1.70947,
1.89052,
1.21608
],
[
8.48134,
8.89086,
1.89359
],
[
3.21613,
0.00752,
6.82154
],
[
4.97988,
5.22376,
2.02892
],
[
3.4774,
6.7431,
3.45... | [
true,
true,
true
] | AgCo5Hf5Ir5Ni5Sc9Ti2W4 | AgCo5Hf5Ir5Ni5Sc9Ti2W4 | A9B5C5D5E5F4G2H | [
"Ag",
"Co",
"Hf",
"Ir",
"Ni",
"Sc",
"Ti",
"W"
] | [
0.027777777777777776,
0.1388888888888889,
0.1388888888888889,
0.1388888888888889,
0.1388888888888889,
0.25,
0.05555555555555555,
0.1111111111111111
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
22,
22,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
47,
72,
72,
72,
72,
72,
74,
74,
74,
74,
77,
77,
77,
77,
77
] | 36 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1586",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1586",
"bcc_class_3__11862"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1631/MD_8731712622915417752931631.json | null | {"class": 3, "crystal": "bcc", "hea25s_name": 1551, "hash": "8731712622915417752931631380895448335432150399998934032912354397688926199196240195223858460113995774979110351373999465930407184597847857515866367780567932", "id": "MD_8731712622915417752931631"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005418863410406466111543 | 10054188634104064661115434344377828749854188050052270341182238877245253523322829938324344437111368885569939303367173027328075501616230542740034130456786789 | 2025-04-16T16:25:16 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -271.910354 | [
[
-1.01405234,
2.86261321,
-0.47577867
],
[
2.22760495,
0.79470512,
0.19179249
],
[
-0.69625798,
0.49604825,
1.15213578
],
[
2.30553979,
0.48407907,
-0.5685033
],
[
-0.5910578,
-1.12179869,
1.65326299
],
[
-0.31751441,
-0.168975... | [
[
0.000025962332862072988,
-3.112087728246789e-7,
-3.128951735725508e-8
],
[
-3.112087728246789e-7,
0.000028228726840851976,
2.3579616741308394e-7
],
[
-3.128951735725508e-8,
2.3579616741308394e-7,
0.000021900207668652613
]
] | false | null | null | null | null | null | 4.064774 | 1.554183 | null | CO_1308579151211369588179331 | 13085791512113695881793318568693189025166720924897957435915397540464277274309353623149156840020860660386516421951098876016777667493193254204653328026227427 | 9112914149332172087591557316119637683881709582114699039654729906118000913851955838603937229235859536966675957694325249189110924313742954092385654144374714 | [
[
12.89131794,
0,
0
],
[
0,
9.11553833,
0
],
[
0,
0,
27.59628195
]
] | [
[
4.29710594,
0,
6.07702554
],
[
0,
0,
3.03851291
],
[
8.594212,
0,
0
],
[
6.44565897,
7.59628191,
4.55776909
],
[
10.74276491,
7.59628191,
4.55776909
],
[
0,
3.03851275,
0
],
[
4.29710594,
6.07702558,
6.0770... | [
true,
true,
true
] | Ag2Au5Co5Cr4Fe2Hf2MnMoNb3Ni2Pd4Ru2Ti3WY5Zn3 | Ag2Au5Co5Cr4Fe2Hf2MnMoNb3Ni2Pd4Ru2Ti3WY5Zn3 | A5B5C5D4E4F3G3H3I2J2K2L2M2NOP | [
"Ag",
"Au",
"Co",
"Cr",
"Fe",
"Hf",
"Mn",
"Mo",
"Nb",
"Ni",
"Pd",
"Ru",
"Ti",
"W",
"Y",
"Zn"
] | [
0.044444444444444446,
0.1111111111111111,
0.1111111111111111,
0.08888888888888889,
0.044444444444444446,
0.044444444444444446,
0.022222222222222223,
0.022222222222222223,
0.06666666666666667,
0.044444444444444446,
0.08888888888888889,
0.044444444444444446,
0.06666666666666667,
0.0222222222... | [
39,
39,
39,
39,
39,
72,
72,
22,
22,
22,
25,
41,
41,
41,
30,
30,
30,
24,
24,
24,
24,
26,
26,
27,
27,
27,
27,
27,
28,
28,
47,
47,
42,
46,
46,
46,
46,
44,
44,
74,
79,
79,
79,
79,
79
] | 45 | 16 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__388",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__388",
"data__dataset_A_surface_random__surface_random_train_step_1.xyz__388",
"data__dataset_A_surface_random__surface_random_train_step_3.xyz__388",
"data__dataset_A_sur... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/9273/MD_8688565504004270280679273.json | null | {"class": 1, "crystal": "fcc", "energy_sigma_towards_zero": -271.89087185, "origin": "basf", "surf": 110, "vacuum, A": 20, "hash": "8688565504004270280679273300291426605846978033377352214785457563378969385768704420190004024075200103226874432719847865905306262442895820294415467007927321", "id": "MD_868856550400427028067... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005731239410789772633506 | 10057312394107897726335067343671436812353944026585249057427798947138026279937797653605639025783244783280172907720176205193986536515145610013185453045685780 | 2025-04-16T21:12:08 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -372.44342 | [
[
-0.514494,
-0.11706,
0.781218
],
[
0.140332,
-0.173376,
-0.738048
],
[
-0.20096,
0.369039,
0.73566
],
[
0.561438,
-0.204429,
0.689024
],
[
-0.761458,
0.590015,
0.694684
],
[
1.330532,
0.746894,
-0.57134
],
[
0.7461... | [
[
-0.00011703798597841793,
8.969758384229608e-7,
-0.0000035116850863282046
],
[
8.969758384229608e-7,
-0.00012077810771079448,
0.0000013251849847869368
],
[
-0.0000035116850863282046,
0.0000013251849847869368,
-0.00012131699988360034
]
] | false | null | null | null | null | null | 4.701457 | 1.838332 | null | CO_1036747495837431367645657 | 1036747495837431367645657075363786774743479584529774351491930704724577692360688626126894198882244477788582096325555562764183170552049635639550848764815615 | 2508259050467659719178528325787337264574590994475523729694283349910769928678962352824587286097545973638956429710765205961713856508442621521931628305596795 | [
[
7.50226081,
0,
0
],
[
0,
7.50226081,
0
],
[
0,
0,
11.253391215
]
] | [
[
3.75113,
3.75113,
3.75113
],
[
1.87557,
1.87557,
0
],
[
3.75113,
0,
0
],
[
0,
3.75113,
3.75113
],
[
1.87557,
0,
9.37783
],
[
5.6267,
5.6267,
7.50226
],
[
3.75113,
5.6267,
5.6267
],
[
0,
1.87557,... | [
true,
true,
true
] | Ag4Co6Cu6Ir9Pd4Ru7W6Y6 | Ag4Co6Cu6Ir9Pd4Ru7W6Y6 | A9B7C6D6E6F6G4H4 | [
"Ag",
"Co",
"Cu",
"Ir",
"Pd",
"Ru",
"W",
"Y"
] | [
0.08333333333333333,
0.125,
0.125,
0.1875,
0.08333333333333333,
0.14583333333333334,
0.125,
0.125
] | [
27,
27,
27,
27,
27,
27,
29,
29,
29,
29,
29,
29,
39,
39,
39,
39,
39,
39,
44,
44,
44,
44,
44,
44,
44,
46,
46,
46,
46,
47,
47,
47,
47,
74,
74,
74,
74,
74,
74,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 48 | 8 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1806",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1806",
"fcc_class_1__2166"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0416/MD_1053700083797263078310416.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 1802, "hash": "10537000837972630783104161143314513175717693918572484803983170481318995782050793183742826401088892404997118074766064594051364719362050286755695839736857935", "id": "MD_1053700083797263078310416"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1005610145234478599392520 | 10056101452344785993925200979776034144267300019297466678422785202458725060955481390810475566213494906572774832978243021732995223091848271584072087532076895 | 2025-04-16T18:14:48 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -397.11835 | [
[
0.919485,
2.082932,
-5.777796
],
[
1.880538,
-6.742729,
7.945895
],
[
-1.660821,
-3.404632,
3.025683
],
[
0.832789,
-4.972941,
3.523871
],
[
-8.018184,
2.328801,
-4.529044
],
[
9.826619,
4.000955,
-1.907376
],
[
-3... | [
[
-0.00008428660108443514,
-0.0000040826929451113755,
-1.1658882216503889e-7
],
[
-0.0000040826929451113755,
-0.00008547745648602591,
3.9739460535470523e-7
],
[
-1.1658882216503889e-7,
3.9739460535470523e-7,
-0.00008566101531760819
]
] | false | null | null | null | null | null | 13.443013 | 5.365543 | null | CO_1174325140806307302323329 | 11743251408063073023233297265941450876836321475491504529285355642076656305200755639222555899117125812878734911231294572638786030499742542897884464722819182 | 12834983127564346698765828711061086132083057013166914689325952781666366694777913697193812318216802243014757186304675038011826591306319270507261031964874742 | [
[
7.093323036,
0,
0
],
[
0,
7.093323036,
0
],
[
0,
0,
10.639984553
]
] | [
[
0.14597,
5.28589,
9.10777
],
[
0.08564,
5.67937,
1.59083
],
[
3.64514,
1.85715,
5.25083
],
[
6.88701,
3.8007,
10.32509
],
[
3.91679,
3.46731,
7.24956
],
[
1.37675,
4.9412,
3.5217
],
[
3.84319,
1.87729,
1.99... | [
true,
true,
true
] | Cr15Cu2Fe28Ti3 | Cr15Cu2Fe28Ti3 | A28B15C3D2 | [
"Cr",
"Cu",
"Fe",
"Ti"
] | [
0.3125,
0.041666666666666664,
0.5833333333333334,
0.0625
] | [
22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
29,
29
] | 48 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__1425",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1425",
"fcc_class_3__1783"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/0337/MD_5485573059666675977630337.json | null | {"class": 3, "crystal": "fcc", "hea25s_name": 1425, "hash": "5485573059666675977630337456491510072063692979257428043821381598759272003482744081677157431610720097837403655659185595664868230717545914962072614856002944", "id": "MD_5485573059666675977630337"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1003349404585014659958608 | 10033494045850146599586082211574946822856056270414808298437427780094547036836008308964620303876498059601609908459196687635508813765266621856115486033421992 | 2025-04-16T19:03:50 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -338.937203 | [
[
0.92759293,
0.0102312,
-1.02166644
],
[
0.53375589,
1.25240587,
0.65889722
],
[
-0.71564909,
-1.06971198,
1.07309616
],
[
0.12827338,
-0.39872072,
1.47936943
],
[
-0.25203396,
-0.03298562,
2.35853516
],
[
-1.44466704,
-0.88657... | [
[
0.00002717055978390595,
-8.520885887080272e-7,
-4.0744889144364734e-7
],
[
-8.520885887080272e-7,
0.000027316286123146573,
-0.0000012187382915787564
],
[
-4.0744889144364734e-7,
-0.0000012187382915787564,
0.00001842314513834301
]
] | false | null | null | null | null | null | 3.332123 | 1.401143 | null | CO_1228981058943155685538712 | 12289810589431556855387121174821114510339259999715941603673153391091176509705020191959733153782920467500205841703269440683098390181737310438133646055189245 | 11726525676235199135684941222275727181990546286131907372730913812460867830142697427984877830891199551600056824001979741859512295568780608137471787273454932 | [
[
12.38024618,
0,
0
],
[
0,
8.75415602,
0
],
[
0,
0,
27.29513002
]
] | [
[
2.0633744,
7.29512999,
4.37707789
],
[
4.12674869,
2.91805198,
2.91805193
],
[
0,
5.83610404,
5.83610413
],
[
0,
5.83610404,
0
],
[
4.12674869,
5.83610404,
0
],
[
2.0633744,
1.45902603,
1.45902596
],
[
10.31687178,... | [
true,
true,
true
] | AgCoCu2FeHf4IrLuMnMo3Nb4Ni3Pd2PtRh3Ru2TaTi4V4W2Y2Zn2 | AgCoCu2FeHf4IrLuMnMo3Nb4Ni3Pd2PtRh3Ru2TaTi4V4W2Y2Zn2 | A4B4C4D4E3F3G3H2I2J2K2L2M2NOPQRSTU | [
"Ag",
"Co",
"Cu",
"Fe",
"Hf",
"Ir",
"Lu",
"Mn",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Rh",
"Ru",
"Ta",
"Ti",
"V",
"W",
"Y",
"Zn"
] | [
0.022222222222222223,
0.022222222222222223,
0.044444444444444446,
0.022222222222222223,
0.08888888888888889,
0.022222222222222223,
0.022222222222222223,
0.022222222222222223,
0.06666666666666667,
0.08888888888888889,
0.06666666666666667,
0.044444444444444446,
0.022222222222222223,
0.066666... | [
39,
39,
71,
72,
72,
72,
72,
73,
22,
22,
22,
22,
25,
41,
41,
41,
41,
23,
23,
23,
23,
30,
30,
26,
27,
29,
29,
28,
28,
28,
47,
42,
42,
42,
77,
46,
46,
44,
44,
78,
45,
45,
45,
74,
74
] | 45 | 21 | 3 | [
1,
1,
1
] | [
"data__dataset_A_surface_random__surface_random_train_step_5.xyz__1086",
"data__dataset_A_surface_random__surface_random_train_step_4.xyz__1086",
"data__dataset_A_surface_random__surface_random_train_step_3.xyz__1086",
"data__data__dataset_A_surface_random__surface_random_train_step_5.xyz__1086",
"data__dat... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8867/MD_1249921449491294106058867.json | null | {"class": 1, "crystal": "fcc", "energy_sigma_towards_zero": -338.92444787, "origin": "basf", "surf": 110, "vacuum, A": 20, "hash": "12499214494912941060588675188462173914888809552036627318408094332303817356225582395694144292725052448350899968303508492552335969982240667384975317646966818", "id": "MD_12499214494912941060... | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1003333626008926363591115 | 10033336260089263635911151821436907998200573149865204296139241998140066136840672414549943206896262942083732756673281286092008698119791167110388763466533896 | 2025-04-16T15:43:58 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -380.608501 | [
[
0.75431381,
0.3443897,
0.011519
],
[
1.73464816,
-1.47421907,
0.24155559
],
[
0.24357784,
0.26819115,
1.59879112
],
[
-0.55081789,
-0.92779387,
2.46643407
],
[
1.36457032,
0.75671117,
1.35631664
],
[
-2.55845665,
-0.55755061,
... | [
[
-0.000006959852350160537,
-7.26901695411886e-7,
-0.0000010865023480272365
],
[
-7.26901695411886e-7,
-0.000005410828685155894,
-0.0000017975000160430407
],
[
-0.0000010865023480272365,
-0.0000017975000160430407,
-0.0000053672229074087224
]
] | false | null | null | null | null | null | 3.24465 | 1.685318 | null | CO_6255589197900453201314412 | 6255589197900453201314412416750741221955291169748126097730589261277677705909645729339458629189303045951025748844594871775149648204076360068037702877157432 | 3181428009527048194601507392873525945502959658468774827360294832043255719364075636151158093755976359893429035729991315055525939843637787545522127169047415 | [
[
7.62371972,
0,
0
],
[
0,
7.62371972,
0
],
[
0,
0,
28.98463985
]
] | [
[
5.09657114,
5.40453854,
6.68382375
],
[
1.03071669,
7.18103753,
3.82540552
],
[
5.26924733,
2.85396227,
7.23613505
],
[
3.34787608,
1.29071389,
1.39980796
],
[
7.45821479,
5.67781695,
5.88205354
],
[
5.36135909,
0.48301616,
... | [
true,
true,
true
] | Cr14Fe12Mo4Rh15 | Cr14Fe12Mo4Rh15 | A15B14C12D4 | [
"Cr",
"Fe",
"Mo",
"Rh"
] | [
0.3111111111111111,
0.26666666666666666,
0.08888888888888889,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42,
42,
42,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 45 | 4 | 3 | [
1,
1,
1
] | [
"data__dataset_C_surface_md__surface_md_train_step_5.xyz__783",
"data__data__dataset_C_surface_md__surface_md_train_step_5.xyz__783"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1003357518467324528156165 | 10033575184673245281561655675239570442438214812693850853960078647322290640886290129956383428894047028249518234568945127031250015979893126293833660089832316 | 2025-04-16T21:37:22 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -353.033296 | [
[
0.3615742,
-0.29878628,
-0.50200853
],
[
-0.3431398,
1.25887662,
0.40145757
],
[
-0.4216138,
0.26219031,
-0.65650333
],
[
0.14003767,
0.33704006,
0.32062136
],
[
-0.17993909,
-0.68234856,
-0.97935761
],
[
-0.19987184,
-0.88786... | [
[
0.000017227850008069644,
0.0000012428600272544785,
8.00991453224864e-7
],
[
0.0000012428600272544785,
0.000013992714912957524,
0.0000012745408152653227
],
[
8.00991453224864e-7,
0.0000012745408152653227,
0.000006483431774113866
]
] | false | null | null | null | null | null | 2.546916 | 1.103734 | null | CO_3746310440979792930949501 | 3746310440979792930949501098238614777520772560770414425481819847340892052028544877934604634001139020380690944879416292620844685658395850562791678467776542 | 1256524203973515551162348870855612616646149661854941471683788284847220809863133828414490463777785606220851105100750113497262236981895606094766470050452768 | [
[
8.51079945,
0,
0
],
[
0,
8.51079945,
0
],
[
0,
0,
28.02405867
]
] | [
[
5.66084693,
7.45007341,
9.3770972
],
[
5.20775606,
3.90012951,
9.41211298
],
[
0.36902912,
3.26639623,
18.07006156
],
[
3.37475999,
5.27560202,
18.20218266
],
[
7.7652124,
4.66320455,
15.90838628
],
[
2.21512237,
4.40616981,
... | [
true,
true,
true
] | Ag2Au2Co2Cr2Cu2Fe2Hf2IrLuMn2Mo2Nb2Ni2Pd2PtRhRu2Sc2TaTi2V2W2Y2Zn2Zr2 | Ag2Au2Co2Cr2Cu2Fe2Hf2IrLuMn2Mo2Nb2Ni2Pd2PtRhRu2Sc2TaTi2V2W2Y2Zn2Zr2 | A2B2C2D2E2F2G2H2I2J2K2L2M2N2O2P2Q2R2S2T2UVWXY | [
"Ag",
"Au",
"Co",
"Cr",
"Cu",
"Fe",
"Hf",
"Ir",
"Lu",
"Mn",
"Mo",
"Nb",
"Ni",
"Pd",
"Pt",
"Rh",
"Ru",
"Sc",
"Ta",
"Ti",
"V",
"W",
"Y",
"Zn",
"Zr"
] | [
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.022222222222222223,
0.022222222222222223,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.044444444444444446,
0.04... | [
47,
47,
79,
79,
27,
27,
24,
24,
29,
29,
26,
26,
72,
72,
77,
71,
25,
25,
42,
42,
41,
41,
28,
28,
46,
46,
78,
45,
44,
44,
21,
21,
73,
22,
22,
23,
23,
74,
74,
39,
39,
30,
30,
40,
40
] | 45 | 25 | 3 | [
1,
1,
1
] | [
"data__dataset_D_cantor__cantor_train.xyz__339",
"data__data__dataset_D_cantor__cantor_train.xyz__339"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1003545631462718745515349 | 10035456314627187455153491654507577689374219716793471663421846166676035938341557234199598634038674844711408959186244466033627241033870326323816147914123079 | 2025-04-16T16:46:49 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -204.538678 | [
[
-0.381611,
-0.420452,
0.820322
],
[
-0.21054,
0.094562,
-0.238569
],
[
0.133811,
-0.185071,
-1.259688
],
[
1.078002,
-1.116333,
0.285206
],
[
-0.007462,
0.727514,
0.904225
],
[
0.05765,
0.044475,
-0.31743
],
[
-0.2... | [
[
-0.000262506698515372,
0.0000010351737957306578,
0.0000019161112693830536
],
[
0.0000010351737957306578,
-0.00026058805507763805,
2.586551535842663e-7
],
[
0.0000019161112693830536,
2.586551535842663e-7,
-0.00026522325546999616
]
] | false | null | null | null | null | null | 1.979854 | 0.647155 | null | CO_7901980546935694524605845 | 7901980546935694524605845854632064519926760539317697449875980263443765057030310169709967314924017599426121023711447017476056966324770888447001736887872827 | 1392310037170024689485073514328352575323603992137457087559709247477188520683625438667406957038963581042032053740700373309419987960132983895786610535419156 | [
[
7.481993626,
0,
0
],
[
0,
7.481993626,
0
],
[
0,
0,
11.222990438
]
] | [
[
1.8705,
5.6115,
0
],
[
0,
1.8705,
1.8705
],
[
1.8705,
1.8705,
7.48199
],
[
5.6115,
3.741,
5.6115
],
[
0,
1.8705,
5.6115
],
[
0,
3.741,
3.741
],
[
1.8705,
0,
5.6115
],
[
5.6115,
0,
9.35249
... | [
true,
true,
true
] | Ag37Hf6Mo5 | Ag37Hf6Mo5 | A37B6C5 | [
"Ag",
"Hf",
"Mo"
] | [
0.7708333333333334,
0.125,
0.10416666666666667
] | [
42,
42,
42,
42,
42,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
72,
72,
72,
72,
72,
72
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2102",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2102",
"fcc_class_1__8364"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1271/MD_5577244796579374373321271.json | null | {"class": 1, "crystal": "fcc", "hea25s_name": 2097, "hash": "5577244796579374373321271080996828572356117043381383383621774346575046466510001558708195458234739696608001712181885979081170299169312946820127834350396526", "id": "MD_5577244796579374373321271"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1003460959877694762361896 | 10034609598776947623618966558505361798032743047241832755664172313074928474595172237915847732898886206654736458816871716455315590489096904497435073148659158 | 2025-04-16T20:58:52 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -251.17029 | [
[
-0.095976,
-4.29817,
-0.801498
],
[
2.542155,
1.191977,
3.285632
],
[
-0.382294,
1.535549,
0.585917
],
[
-1.958062,
3.472754,
-1.799945
],
[
-3.879871,
1.706661,
-0.697848
],
[
-0.501737,
0.479089,
2.309003
],
[
2.... | [
[
-0.00032856014869372794,
-0.000004060815010559155,
-0.000007234786751742772
],
[
-0.000004060815010559155,
-0.00033899130324180766,
0.000005475436181501698
],
[
-0.000007234786751742772,
0.000005475436181501698,
-0.0003398926967400921
]
] | false | null | null | null | null | null | 14.590152 | 6.187642 | null | CO_2707597410076160051121658 | 2707597410076160051121658984664059085812994249596377015478835552602210353420550038539487805578903946776554199589743335528513679048083216924081352781603421 | 9922848920893004929339370559946067258857400613416773835173166377755766839537093126670221389719951572885151677625237356464364509785819138320543207658676635 | [
[
7.399651583,
0,
0
],
[
0,
7.399651583,
0
],
[
0,
0,
11.099477374
]
] | [
[
0.06349,
1.89428,
9.20495
],
[
7.11006,
5.2991,
1.68536
],
[
0.01667,
3.59366,
3.70932
],
[
3.8227,
3.46235,
3.77755
],
[
3.92571,
7.33646,
7.51832
],
[
1.97834,
3.93754,
1.74913
],
[
7.33699,
0.05744,
7.42... | [
true,
true,
true
] | Ag3Ir8Lu5Nb14Ni3ScZn14 | Ag3Ir8Lu5Nb14Ni3ScZn14 | A14B14C8D5E3F3G | [
"Ag",
"Ir",
"Lu",
"Nb",
"Ni",
"Sc",
"Zn"
] | [
0.0625,
0.16666666666666666,
0.10416666666666667,
0.2916666666666667,
0.0625,
0.020833333333333332,
0.2916666666666667
] | [
21,
28,
28,
28,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
47,
47,
47,
71,
71,
71,
71,
71,
77,
77,
77,
77,
77,
77,
77,
77
] | 48 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__2255",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__2255",
"fcc_class_3__22818"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1584/MD_1282480888400481632721584.json | null | {"class": 3, "crystal": "fcc", "hea25s_name": 2193, "hash": "12824808884004816327215844815773032284256429035186512158821275976468362220319659623163986317075947496158601938135069341430517142636258746158708851099366761", "id": "MD_1282480888400481632721584"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1003664923238028027783869 | 10036649232380280277838692878983701706623897610376519318912402435292427022225773706974889105947147075228059826821163679334740669480504494985782145206880467 | 2025-04-16T19:56:42 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -283.022374 | [
[
-0.04262,
1.827393,
0.079947
],
[
0.100513,
-0.608446,
1.218585
],
[
-0.212682,
-0.208331,
0.890989
],
[
0.723317,
-0.45502,
-0.174024
],
[
0.215345,
-1.440977,
0.750529
],
[
0.441849,
0.225031,
0.286515
],
[
0.643... | [
[
0.0000694052074072817,
-5.584872601986202e-7,
0.000001139265393172847
],
[
-5.584872601986202e-7,
0.00006916217768024462,
0.000005711999140134817
],
[
0.000001139265393172847,
0.000005711999140134817,
0.00007080133206233145
]
] | false | null | null | null | null | null | 2.397796 | 1.188401 | null | CO_7379009956155788605135481 | 7379009956155788605135481231691212400925491841571551114164499137407247869364508654934762861937243519993628727753243989619426907434912644884539920190826997 | 10075832978645169317517405648463327188663781865887294259882545540424631446296434646085896371646873174035464317291851914385967583869942581714318541637919262 | [
[
9.966728345,
0,
0
],
[
0,
9.966728345,
0
],
[
0,
0,
6.644485563
]
] | [
[
8.4804,
8.3313,
1.77412
],
[
8.33573,
5.01716,
4.9703
],
[
4.96771,
4.9692,
1.63496
],
[
3.2791,
3.3598,
3.46031
],
[
9.81387,
0.1887,
6.54136
],
[
3.25437,
9.94859,
6.51212
],
[
8.14059,
8.32521,
5.01954
... | [
true,
true,
true
] | Ag11Nb5PdPt4Ru7Ta8 | Ag11Nb5PdPt4Ru7Ta8 | A11B8C7D5E4F | [
"Ag",
"Nb",
"Pd",
"Pt",
"Ru",
"Ta"
] | [
0.3055555555555556,
0.1388888888888889,
0.027777777777777776,
0.1111111111111111,
0.19444444444444445,
0.2222222222222222
] | [
41,
41,
41,
41,
41,
44,
44,
44,
44,
44,
44,
44,
46,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
73,
73,
73,
73,
73,
73,
73,
73,
78,
78,
78,
78
] | 36 | 6 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__37",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__37",
"bcc_class_2__20532"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1263/MD_9898287584100994499081263.json | null | {"class": 2, "crystal": "bcc", "hea25s_name": 37, "hash": "989828758410099449908126320505212620889448762286745940541441268303248511606823811107991349998246956423852103075233790985816883557914723923994395068247252", "id": "MD_9898287584100994499081263"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |
PO_1003627405177634211752969 | 10036274051776342117529698746216060722548187165288614035002153643522165596954784600441775238911859769215779291356360841873009565786851959474363346314679618 | 2025-04-16T16:56:41 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -258.288365 | [
[
0.062904,
-0.148562,
2.760211
],
[
0.225674,
-1.172789,
0.210775
],
[
-0.578928,
0.333731,
0.270361
],
[
-0.093627,
-0.955099,
-0.306575
],
[
-0.148577,
0.176765,
-0.236689
],
[
-0.08508,
-0.248987,
-0.732769
],
[
... | [
[
0.00007603967547766815,
-0.000002179526899467109,
-0.000006820079906154793
],
[
-0.000002179526899467109,
0.00008094353114077499,
0.000002770063619701541
],
[
-0.000006820079906154793,
0.000002770063619701541,
0.00007716095857990562
]
] | false | null | null | null | null | null | 2.764922 | 0.975424 | null | CO_2736456111461231280782507 | 2736456111461231280782507943712343334162673427405804553357622511775346706643257256542994222204324463725797189855117501948768187665851665255367343698920573 | 8394726318760784659802294264503114263446024717642486274703367418056103614593194995311397193650831619219521268076656698011946820128295047806349840908620574 | [
[
9.631032444,
0,
0
],
[
0,
9.631032444,
0
],
[
0,
0,
6.420688296
]
] | [
[
6.42069,
6.42069,
3.21034
],
[
4.81552,
1.60517,
1.60517
],
[
1.60517,
8.02586,
1.60517
],
[
8.02586,
1.60517,
4.81552
],
[
3.21034,
6.42069,
0
],
[
0,
6.42069,
3.21034
],
[
0,
0,
0
],
[
3.21034,
... | [
true,
true,
true
] | Ag8Au2Cr3Cu7Fe5Hf3W8 | Ag8Au2Cr3Cu7Fe5Hf3W8 | A8B8C7D5E3F3G2 | [
"Ag",
"Au",
"Cr",
"Cu",
"Fe",
"Hf",
"W"
] | [
0.2222222222222222,
0.05555555555555555,
0.08333333333333333,
0.19444444444444445,
0.1388888888888889,
0.08333333333333333,
0.2222222222222222
] | [
24,
24,
24,
26,
26,
26,
26,
26,
29,
29,
29,
29,
29,
29,
29,
47,
47,
47,
47,
47,
47,
47,
47,
72,
72,
72,
74,
74,
74,
74,
74,
74,
74,
74,
79,
79
] | 36 | 7 | 3 | [
1,
1,
1
] | [
"data__dataset_O_bulk_random__bulk_random_train.xyz__3372",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__3372",
"bcc_class_1__9720"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/3340/MD_6852855704502705423553340.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 3372, "hash": "6852855704502705423553340488214715531440413662151166337692102367778360814094971781500181184901422834021900039141927234316924843643668582977264338054534926", "id": "MD_6852855704502705423553340"} | {"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "20284... |