SAIT Semiconductors -- ColabFit
Collection
Datasets from SAIT Semiconductors (https://github.com/SAITPublic/MLFF-Framework) in ColabFit format
•
10 items
•
Updated
Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000855502964232743488943
|
10008555029642327434889432729461419798236349651714147482319361117823058281429296485417959001849474069584957432804666131780104848316069143281655764734183589
| 2025-04-17T18:16:17
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -341.334864
|
[
[
-3.14656275,
2.55889867,
1.20529848
],
[
2.04771461,
-0.16099187,
2.30938562
],
[
-3.44074336,
-0.55467608,
1.36585786
],
[
0.96371921,
2.92046554,
0.64472325
],
[
1.3688233,
1.17556883,
-0.44224366
],
[
-1.30247888,
0.22415004,
-0.00664984
],
[
1.98639319,
-1.37200186,
-2.48687913
],
[
0.015709,
-0.33671551,
2.69198293
],
[
-1.46540546,
6.03426207,
3.95260335
],
[
3.10825492,
-1.11148939,
-2.47976611
],
[
-0.38405447,
-0.56858466,
0.52403508
],
[
0.27487767,
-0.54254451,
0.88624902
],
[
0.21449587,
0.42699845,
0.51454832
],
[
1.97183666,
1.51486363,
-0.66997022
],
[
-0.53876669,
-1.71083403,
-0.16899862
],
[
0.28846716,
2.37126493,
-3.64152393
],
[
-0.52161435,
-0.52454927,
3.29209766
],
[
-1.65910411,
-0.75670091,
-1.22336157
],
[
-2.65275919,
-1.08217033,
3.11521278
],
[
-0.58783969,
1.01716948,
-2.84595164
],
[
0.19776804,
-0.132298,
0.22492529
],
[
-4.88481825,
0.64012018,
-0.91877944
],
[
1.40699623,
2.03905468,
-2.85319066
],
[
1.86571827,
-0.37794318,
1.88497409
],
[
-0.60023197,
-1.76099696,
1.94210784
],
[
1.18529616,
-1.11573384,
-1.96463772
],
[
-0.86089266,
-1.7726261,
-3.36841207
],
[
1.40227404,
-2.03657546,
-2.92925738
],
[
1.65593089,
-2.19465458,
2.31337447
],
[
1.20664908,
3.64889064,
0.05068443
],
[
1.2431272,
0.01323002,
1.32056898
],
[
-1.37315968,
0.75604529,
1.12098955
],
[
5.25245273,
-2.22629039,
0.00816197
],
[
-3.14484164,
-0.40693216,
-1.21393713
],
[
-1.71039805,
-3.95044996,
1.01511941
],
[
-1.06807113,
2.70567035,
0.15736961
],
[
-1.94388631,
-3.18856009,
-5.55551354
],
[
1.23201158,
-1.48751934,
-1.86743651
],
[
3.45883674,
3.92602203,
-0.07113852
],
[
-2.14956915,
-0.60224835,
2.25993396
],
[
0.63904566,
-2.14960903,
0.52511499
],
[
0.47911927,
-0.08829095,
-0.76044003
],
[
-2.22911108,
-1.24447347,
2.04064545
],
[
-1.12281815,
-0.04706961,
-1.47636647
],
[
2.73237884,
0.66766771,
1.24088809
],
[
0.5706797,
1.89448185,
1.90691818
],
[
-1.393541,
-0.00652766,
-1.60162639
],
[
1.40951041,
-1.03192175,
0.01815497
]
] |
[] | null | null | null | null | null | null | 7.360897
| 3.073084
| null |
CO_3993199533080526223183615
|
3993199533080526223183615420968591801295094945304780663150870698608740882532295200473281064656380983246924929507340369784232648552000699664601358802281396
|
7979208032340453019658728739111711339800649186175775900363239859640012316756940379684656447393579348112292091909370724939064281596142429732454743417546531
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
8.43426878,
5.06044453,
5.56810044
],
[
5.16578193,
5.22538819,
7.52633588
],
[
5.96567983,
2.34018519,
7.07190663
],
[
0.9216957,
7.00266239,
7.18475788
],
[
1.33188694,
0.66247396,
1.33231562
],
[
7.75008786,
8.12687398,
3.49652227
],
[
3.42042109,
6.47363514,
6.16784758
],
[
8.47494588,
1.49867809,
7.26191089
],
[
7.41117421,
3.45469524,
0.67356568
],
[
6.04440334,
2.43143594,
3.29204852
],
[
5.6423388,
5.11274335,
1.77035504
],
[
2.28470998,
0.74198359,
6.97616023
],
[
5.02907234,
8.13563312,
2.5896672
],
[
2.04718608,
5.07138514,
3.75734843
],
[
4.68990531,
4.18383814,
4.96045808
],
[
1.99317391,
7.94969004,
4.46429468
],
[
3.31267458,
2.13542049,
3.0179219
],
[
1.46345642,
4.22979853,
7.58790008
],
[
7.06611626,
0.85912202,
1.01475541
],
[
4.07773568,
1.41211457,
5.40964316
],
[
3.38009784,
6.5392225,
1.39641642
],
[
8.21037848,
4.66636588,
3.00480577
],
[
4.65995449,
8.0119379,
7.97704392
],
[
1.01756549,
2.48255757,
4.75115171
],
[
2.04899538,
6.63029998,
2.59356892
],
[
6.76758006,
3.83504397,
2.4128665
],
[
2.85030365,
1.67239249,
1.51379025
],
[
0.22431361,
5.49483534,
7.31255509
],
[
4.60911699,
3.79540677,
6.64286684
],
[
4.11848071,
4.91891961,
0.79252246
],
[
2.103873,
7.56529785,
6.07634466
],
[
6.87356295,
5.02926869,
8.42782517
],
[
0.53633921,
4.19890308,
4.33187961
],
[
4.25655354,
8.21490131,
1.07238346
],
[
5.24062716,
6.52264645,
3.01695393
],
[
3.58297278,
5.43379076,
4.56112956
],
[
7.32679711,
2.09205534,
8.43890905
],
[
7.21897748,
7.68759668,
0.44840342
],
[
6.41843725,
0.50660485,
2.71686274
],
[
5.26145571,
6.87814118,
6.47018485
],
[
0.24802059,
8.05406807,
2.07036783
],
[
4.46287835,
1.15945866,
7.10521033
],
[
4.64522201,
2.59662616,
4.11595587
],
[
0.86800397,
0.11526317,
8.15977705
],
[
7.19900475,
5.98759498,
4.14890248
],
[
2.41006358,
1.11531141,
4.26365772
],
[
1.2956546,
2.27378522,
6.56670558
],
[
2.6837928,
3.46842651,
8.39275418
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_2227",
"sait_semiconductors__SiN_raw__SiN_compound__4_1146"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1000824818856261545075864
|
10008248188562615450758646743785602965793143868989494791813350183978056425463219292464629128103072233554150864900825595462945464091812407852918727230353971
| 2025-04-16T17:12:08
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -339.057904
|
[
[
3.65923245,
1.75764198,
0.08045663
],
[
0.8855403,
2.30714768,
-1.25963855
],
[
1.05208642,
-0.2624863,
-1.72956312
],
[
0.47692056,
3.29019171,
0.76451015
],
[
2.31979895,
1.29618611,
-4.46645993
],
[
3.22613104,
-0.91555021,
2.2919983
],
[
0.30542314,
2.53540112,
1.96810838
],
[
-2.91847343,
3.49881054,
0.2558498
],
[
0.0968056,
1.40096148,
-0.93126993
],
[
-1.34883292,
1.64603276,
-0.16348201
],
[
-1.22880146,
-2.4570316,
0.64323441
],
[
2.91472045,
-0.72586515,
0.27294809
],
[
-0.09765731,
3.22641977,
2.50344138
],
[
-0.01031535,
-0.62943007,
1.25684265
],
[
3.67519373,
-0.30519941,
-0.03990599
],
[
-2.29909715,
-1.22745175,
3.22982315
],
[
1.384744,
1.0801808,
-0.59375256
],
[
1.83227357,
1.05675851,
-2.79403643
],
[
-1.87804012,
-0.5407748,
-1.5445812
],
[
-0.33142182,
1.57439386,
-0.96195434
],
[
-1.16917401,
1.10799977,
1.30669656
],
[
-2.16908203,
-0.59621507,
3.03986078
],
[
-1.95933233,
-1.23481881,
-1.20687918
],
[
1.39094814,
-0.04792257,
-1.73605869
],
[
-1.1081561,
-0.67444421,
1.83116364
],
[
0.60559349,
0.29160415,
0.65899622
],
[
-0.68393369,
-1.93700074,
1.85621967
],
[
-0.32629214,
0.16221717,
-1.01884181
],
[
-3.64509609,
-3.41702593,
3.66649323
],
[
0.310297,
1.88371635,
1.88363628
],
[
0.82172153,
-2.10686177,
-1.13379621
],
[
-0.61112328,
0.05633071,
-0.74906122
],
[
1.82367905,
-0.2590666,
-0.01321769
],
[
0.16302873,
-0.55155109,
0.34594391
],
[
-0.05868058,
0.71250302,
-2.20569121
],
[
-0.4639809,
-1.3752862,
-0.96850181
],
[
3.19122044,
-1.95729317,
5.56838839
],
[
-1.66392021,
0.56699304,
-0.47652006
],
[
-1.21289391,
1.67971925,
-4.40894576
],
[
0.09252457,
1.21154591,
-0.30953504
],
[
1.98474815,
-3.6100855,
0.68660866
],
[
-1.20747739,
-1.465276,
-3.67415979
],
[
-5.44694349,
-5.24027304,
-2.91900854
],
[
2.95627954,
1.60096432,
-2.73519054
],
[
0.20783011,
-0.50005401,
3.08525941
],
[
-0.42971364,
-0.84422486,
-0.17310806
],
[
-5.16563596,
0.28358262,
0.93539855
],
[
2.05601134,
-1.34940662,
0.07957306
]
] |
[] | null | null | null | null | null | null | 8.102485
| 3.040506
| null |
CO_4008869755746472795756258
|
4008869755746472795756258966017047855738695871488373010561204090570154947911966805527843978265112472228908697707193055334237500183678838997182685485546202
|
854171179921778661588219109792342707642567093292363424015729519363789692922985633239963146981611380836739511718523382361136655157001401494996904003568762
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
1.3230194,
0.44072747,
5.64101663
],
[
0.55003682,
4.90647804,
7.88831376
],
[
7.14806899,
8.1472817,
5.60832884
],
[
1.36962979,
0.72295403,
2.75033314
],
[
0.86086417,
2.46139801,
1.00989909
],
[
3.87283642,
6.64849264,
1.23240536
],
[
5.4778279,
6.32152823,
3.58664124
],
[
5.73380175,
2.6960578,
2.40934556
],
[
3.57545867,
1.72861886,
4.2062539
],
[
2.95464317,
0.42535428,
0.07978686
],
[
7.25472464,
5.42925463,
1.72123353
],
[
2.70109172,
6.97293673,
4.02588394
],
[
6.98559895,
3.06206557,
8.5115988
],
[
2.95596823,
3.28391288,
6.39776739
],
[
5.08029428,
6.79441153,
6.71346835
],
[
8.43106061,
7.07949862,
3.69491656
],
[
4.56484608,
4.43171223,
0.1573936
],
[
7.91605132,
2.18109248,
6.68570616
],
[
2.74256643,
6.74023666,
7.55148281
],
[
7.31275119,
7.24856542,
8.48594692
],
[
3.57458538,
4.4241066,
3.3644613
],
[
0.77087414,
2.98524561,
3.72385842
],
[
1.24350483,
6.8934058,
1.60251104
],
[
6.7709603,
4.58608396,
5.04771319
],
[
1.86679141,
1.61868713,
4.16649338
],
[
6.19753294,
8.19210792,
4.05889124
],
[
2.86381249,
0.25564421,
6.73033084
],
[
6.41689751,
1.67159087,
7.72815856
],
[
0.29641974,
3.26964922,
7.86910259
],
[
1.44122083,
5.61561949,
6.44371064
],
[
4.01873084,
2.87784614,
2.88575824
],
[
2.65791355,
1.95470231,
1.01886218
],
[
0.06573463,
1.93571571,
2.39173217
],
[
4.63570309,
1.12941213,
5.44692606
],
[
3.1930926,
4.54748334,
5.32850696
],
[
6.50097666,
1.19846316,
2.20572185
],
[
8.33262123,
6.14042509,
0.39868602
],
[
4.34986986,
6.08332637,
8.14667822
],
[
2.51268072,
7.38697711,
0.72881206
],
[
8.03221224,
3.19738405,
5.26210486
],
[
6.10574903,
4.22378377,
1.02240936
],
[
0.31311059,
7.62877277,
5.76472685
],
[
1.51103922,
7.72793758,
3.26497477
],
[
7.12382885,
5.62446573,
3.57880857
],
[
5.19189862,
5.68845591,
5.22853781
],
[
3.89725238,
3.06245956,
7.81636886
],
[
6.69764006,
7.80814058,
7.12998389
],
[
3.56516073,
6.12634645,
2.86745879
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_5264",
"sait_semiconductors__SiN_raw__SiN_compound__17_849"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1000997085041931708701849
|
10009970850419317087018498978413655954245904360716452868657028175076874853038396948153685685213074247366299717022833155123984608442264705180722286123839537
| 2025-04-16T17:24:20
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -223.550523
|
[
[
1.76596918,
-3.05104742,
-3.63510118
],
[
1.07686651,
-1.1181568,
-1.84614108
],
[
-2.58436992,
0.54950595,
-1.11260099
],
[
0.34701293,
1.13279653,
0.09002166
],
[
-0.7002735,
1.8593942,
3.96423854
],
[
1.63658882,
1.43765667,
1.88693903
],
[
-1.52212521,
1.54757062,
0.00098459
],
[
0.58549345,
-1.75459133,
-0.52293194
],
[
-0.80151155,
-0.94913042,
0.52725069
],
[
4.43369022,
-1.58052185,
0.16727402
],
[
-5.15106573,
-5.17601641,
-0.66198233
],
[
0.87734458,
-2.11323572,
2.84715197
],
[
-1.73610138,
0.53496246,
-1.487047
],
[
-4.3002208,
-0.7212384,
1.05451284
],
[
1.41178622,
-2.08298679,
-0.72221121
],
[
-0.68562869,
0.82651949,
-0.39232445
],
[
0.11154785,
-1.63152845,
0.35788696
],
[
2.44916287,
1.76297386,
-3.24441141
],
[
1.26598491,
2.14069135,
-1.07150375
],
[
0.04787728,
1.31531401,
3.82898161
],
[
-0.97722419,
-0.27771306,
-0.53103729
],
[
-2.25308101,
2.58765148,
0.7103238
],
[
2.40367239,
-0.88811225,
0.21926848
],
[
-1.95431343,
-0.79551975,
2.12329676
],
[
6.10204369,
4.83613139,
-1.11813662
],
[
-0.79472374,
0.23546382,
1.55073458
],
[
0.1304015,
-1.45028339,
-2.09203303
],
[
-1.1856315,
2.82531373,
-0.89332688
]
] |
[] | null | null | null | null | null | null | 7.86596
| 3.179336
| null |
CO_1938021032737138353276924
|
1938021032737138353276924657310359978858690019079401998937546982028404966291390414916917529112088473852347473378567653811683601147254163557019881388010706
|
12627332380791550729300839533198051795404981493994701081001558069056080778510820813111055092692715894260256535428914145045382878736906065841862361586876571
|
[
[
7.660308,
0,
0
],
[
-3.830154,
6.634021,
0
],
[
0,
0,
5.85017
]
] |
[
[
-1.58433799,
5.40903164,
2.36439874
],
[
-1.65571939,
5.3926742,
5.24810005
],
[
2.31463346,
1.40457602,
0.77141927
],
[
2.14320159,
1.40000691,
3.63886699
],
[
3.90259554,
3.79578395,
0.53997619
],
[
3.90861225,
3.68146464,
3.44509766
],
[
-0.0619686,
2.79213008,
2.20124206
],
[
-0.12982544,
2.88675324,
5.1476734
],
[
1.73920644,
5.23382715,
2.16167303
],
[
1.5296627,
5.25833203,
5.05958528
],
[
5.43952718,
1.31811576,
0.78933828
],
[
5.37030657,
1.32249859,
3.61658949
],
[
0.10679389,
4.52984262,
2.36355778
],
[
0.03876219,
4.59735698,
5.09357102
],
[
3.82219165,
2.15295569,
0.88454641
],
[
3.81471779,
1.97851211,
3.66707563
],
[
4.72570276,
4.38831958,
2.0895605
],
[
4.7768036,
4.12588421,
5.07304687
],
[
-1.74512564,
6.27444499,
0.85502873
],
[
-1.74013138,
6.32018464,
3.68890379
],
[
2.47089252,
4.74361525,
0.66657861
],
[
2.45740593,
4.47875886,
3.58300735
],
[
1.34467832,
1.91330705,
2.15051612
],
[
1.56931578,
2.14291742,
5.07599039
],
[
-1.02723999,
2.30487709,
0.78535859
],
[
-0.88395561,
2.31538803,
3.63064545
],
[
5.46733322,
0.3440189,
2.26774188
],
[
5.57353186,
0.27910852,
5.16104367
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_15797",
"sait_semiconductors__SiN_raw__SiN_compound__51_870"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1000915409792695750010169
|
10009154097926957500101690508815202080046719974140758874760441214513835132473833877458076071563098998136419421616596549775349324623809625189798564321455196
| 2025-04-16T22:04:30
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -343.473462
|
[
[
-1.94692183,
1.88258191,
0.38166264
],
[
-1.0531976,
0.48808918,
-0.03422312
],
[
-2.32354658,
0.35501599,
-1.96688325
],
[
-1.5007688,
0.1507947,
-0.67442515
],
[
1.70584799,
-0.55868177,
1.33184176
],
[
-1.99093851,
-0.4525565,
-0.06766384
],
[
-1.0923261,
-1.09917289,
-0.5474493
],
[
0.02475943,
0.94757713,
-1.10647652
],
[
0.98487971,
-2.31502571,
-1.42833691
],
[
-1.15199957,
0.95242752,
1.5552366
],
[
1.8104117,
-1.30594812,
-0.17138076
],
[
1.5043947,
2.49474508,
0.93628113
],
[
4.4830759,
-3.32821274,
2.88586682
],
[
1.48691313,
1.25520582,
-1.97958786
],
[
-2.94649934,
2.42639866,
1.04861706
],
[
-3.73315212,
-0.67393531,
0.19308592
],
[
1.81060781,
4.24389017,
-2.39996648
],
[
0.6541014,
-0.15724512,
-1.003199
],
[
1.67112881,
-1.33209746,
1.43610732
],
[
0.95207857,
1.33572572,
-0.17189805
],
[
0.25476295,
-3.22520669,
-0.76056007
],
[
-0.55036139,
3.19498607,
-1.57299131
],
[
0.36143773,
0.93149001,
2.32358932
],
[
3.73340696,
-2.2600291,
2.53636917
],
[
0.58161375,
1.21394129,
-0.19047079
],
[
2.0783048,
0.57518291,
-1.1329535
],
[
-2.66275643,
0.5176534,
0.2000721
],
[
0.07552977,
0.40374936,
0.36655021
],
[
0.71931923,
0.14766395,
-0.1469585
],
[
-1.11466632,
2.98188887,
-0.76877377
],
[
-0.98932583,
-0.85224498,
0.41017224
],
[
-2.20696354,
2.05707714,
3.64724152
],
[
-1.54652638,
-4.28523042,
-1.78700729
],
[
-2.8045978,
0.96238177,
-1.47737331
],
[
0.92503162,
-0.20114597,
-2.45996348
],
[
-0.63808454,
0.72622576,
-0.0605838
],
[
0.65739423,
0.7224576,
1.9128281
],
[
-0.74469876,
-0.32225477,
1.41029305
],
[
0.0076734,
1.72403386,
-3.63030867
],
[
1.61201967,
0.98458133,
0.35241565
],
[
-2.60516005,
-1.35843376,
-0.44779948
],
[
0.25592648,
0.09530019,
-0.06948301
],
[
-0.09380364,
-4.76709188,
-3.27911264
],
[
1.15818053,
-1.60875768,
1.26231498
],
[
-0.79259264,
1.66995959,
0.58393586
],
[
3.766084,
-3.06103214,
3.12199136
],
[
0.9637281,
-2.03515853,
-0.72554756
],
[
0.25272812,
-0.23393045,
2.14918421
]
] |
[] | null | null | null | null | null | null | 6.285157
| 2.721991
| null |
CO_1302225735259866199242136
|
13022257352598661992421363135561313271663725353212000791941206273263150844749105489772913570088308108777673349978886128654101075216413119312384029343464534
|
3214600698443599348388978642746656766613181321663116837578161688192246472051768765643138499640611165002464313545386807775757368472269431082432618725531159
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
7.02424261,
2.85888459,
1.92945976
],
[
4.69922097,
4.01030229,
2.45142435
],
[
5.09425361,
8.0235586,
2.52103351
],
[
1.14010099,
5.79188004,
2.1554147
],
[
1.06235397,
7.16730641,
4.48263273
],
[
7.31439397,
6.67247123,
7.61189751
],
[
3.030308,
4.28110637,
0.14997963
],
[
7.83462109,
0.24766836,
2.79385041
],
[
5.73625347,
1.95867178,
4.29934429
],
[
5.84755663,
0.68399964,
6.92191992
],
[
4.06678007,
2.95512349,
6.08628134
],
[
1.91075721,
0.01672936,
2.14184049
],
[
4.74617575,
6.79176507,
7.22430687
],
[
1.783531,
2.55265626,
6.71920784
],
[
5.32108984,
2.61130052,
0.17368661
],
[
1.78190066,
6.95258526,
8.21361042
],
[
0.29265694,
0.336341,
6.66345864
],
[
0.89542902,
2.77444758,
2.82817706
],
[
6.04929324,
7.53029547,
4.81015783
],
[
3.56755177,
0.23552004,
0.10076778
],
[
2.62679635,
5.52329237,
6.25403884
],
[
7.28813283,
2.93988776,
6.5170717
],
[
3.67070233,
6.35193117,
1.29317237
],
[
8.02714346,
2.15356679,
0.08426605
],
[
1.31278648,
5.42721582,
5.1262089
],
[
5.64186435,
2.16705006,
6.03102089
],
[
2.11470725,
8.14841364,
5.56236871
],
[
0.43644821,
4.49346673,
3.12187416
],
[
3.85149286,
3.16526326,
1.2071127
],
[
2.94794985,
1.7189249,
5.3011783
],
[
2.20948951,
5.72979529,
0.81291738
],
[
6.12199909,
3.27440403,
3.19476001
],
[
0.24279594,
2.18552157,
7.13201682
],
[
3.15692972,
6.96523862,
7.17224156
],
[
5.87022703,
5.92161618,
0.17392447
],
[
2.89987259,
3.8812833,
6.96635719
],
[
6.17086187,
0.18990472,
3.57472481
],
[
6.85030101,
5.59429451,
3.93636477
],
[
6.07845591,
7.52137781,
6.57111174
],
[
4.95566508,
5.73812209,
2.30303363
],
[
7.85656488,
4.82169203,
6.12726158
],
[
3.58945849,
8.03965058,
1.64584738
],
[
4.95128458,
1.10729218,
8.42701529
],
[
0.62231545,
7.62384453,
2.82164039
],
[
6.86599413,
3.36428702,
0.19091164
],
[
0.17198904,
7.56716801,
7.51171359
],
[
8.26039646,
1.835556,
1.90128066
],
[
2.38060245,
1.81965143,
2.59985231
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_11340",
"sait_semiconductors__SiN_raw__SiN_compound__22_837"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001052237052088035111804
|
10010522370520880351118042493569412848521532656595848172421159840652765554157890788654961625240401836264765200255319065690187092699239614891677176771354059
| 2025-04-16T21:17:32
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -329.966937
|
[
[
-0.73460359,
-4.53098096,
1.77316672
],
[
0.15714852,
-1.13310417,
0.18688963
],
[
-0.34508025,
2.52780955,
-1.06372186
],
[
1.42687947,
2.14555332,
-0.36831435
],
[
-0.19390033,
-2.80832277,
-0.36727388
],
[
-0.1175545,
0.5043969,
3.19571068
],
[
0.75395316,
-0.72972938,
-6.41895161
],
[
-1.08338842,
-1.70753685,
-1.42322276
],
[
0.84590285,
2.71493932,
-2.60765687
],
[
3.91763258,
0.80189297,
0.54157122
],
[
-2.92187352,
1.13264613,
1.84427253
],
[
-0.79253931,
0.19522809,
1.24466573
],
[
-4.22252613,
0.41072462,
0.69118479
],
[
-2.9873045,
-0.71643897,
-2.83524853
],
[
1.26228283,
-2.66807239,
-3.73270694
],
[
-5.70217138,
0.81442364,
1.6926692
],
[
-0.73719534,
-0.80013325,
-3.02546781
],
[
1.00966364,
-0.76900941,
0.17134272
],
[
3.75694533,
-0.88634243,
2.48502117
],
[
-1.16350939,
0.97481765,
-0.90834497
],
[
0.30170205,
-0.04805798,
1.16962662
],
[
-1.19467602,
0.97533127,
2.58073108
],
[
-0.45349376,
-2.07292534,
2.93315601
],
[
0.07955032,
2.70894217,
1.75923508
],
[
-1.50565948,
2.34918892,
2.77676107
],
[
-2.14499757,
4.06363744,
-1.36228041
],
[
-0.50440921,
0.39294443,
-1.74748272
],
[
2.8470658,
-0.49921645,
1.45704199
],
[
-0.85151482,
-0.03648935,
-1.48210593
],
[
0.58632904,
2.84023804,
-2.28317715
],
[
1.08630043,
1.02678029,
-0.42188562
],
[
-0.23451581,
-1.27714009,
0.48354193
],
[
-2.64964916,
-1.2592713,
1.99836927
],
[
-1.28999862,
-1.10733525,
-3.7511243
],
[
-1.5553912,
-2.19467304,
0.28093099
],
[
3.22612133,
0.89954585,
0.35116104
],
[
-0.33988484,
1.16612535,
-1.90155482
],
[
3.25703127,
0.23882661,
-0.26956753
],
[
0.50532633,
-1.5124461,
1.40652463
],
[
0.45269652,
2.36165178,
-2.15461708
],
[
1.56567829,
-2.41295331,
3.8012931
],
[
-0.65808635,
2.52188077,
0.16202157
],
[
2.02733347,
0.22867447,
-0.71490395
],
[
-0.36554546,
-0.08867334,
0.71759832
],
[
4.23828885,
-0.77316894,
7.21610912
],
[
-0.49208936,
-4.05834299,
1.27434767
],
[
1.42896656,
0.05666465,
-4.99046141
],
[
0.50892206,
0.0435896,
-0.36457811
]
] |
[] | null | null | null | null | null | null | 8.404351
| 3.256919
| null |
CO_1516208345442024024549436
|
1516208345442024024549436750333798015923499779669149170453051289014957074680016287744048032661161233885878425077682794846873822764886198607816145715123838
|
7287590609652101262913169220704657810930458203026621870324405812131969108420541116257382083437165929606085267595701523995736839530244193670371183751911843
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
0.43991929,
4.39229891,
3.76103803
],
[
6.35180887,
1.00912748,
0.68989594
],
[
4.47127171,
5.06563568,
0.02141233
],
[
4.73099004,
4.77510832,
2.77418986
],
[
0.15166008,
4.62317399,
7.57299272
],
[
6.53207435,
3.03179379,
4.50628441
],
[
6.46234135,
3.45444476,
7.57714687
],
[
2.02875019,
6.98296459,
3.4160976
],
[
7.52745112,
1.02741644,
6.39088777
],
[
5.68725638,
8.21198392,
4.42440462
],
[
7.54322487,
6.74176055,
2.63853815
],
[
3.94746101,
3.07658857,
4.73575466
],
[
4.7664073,
2.68318243,
1.29168445
],
[
0.54659786,
0.2707083,
1.46994571
],
[
7.78258279,
1.38252825,
3.40253013
],
[
2.0096914,
1.25936662,
4.89601697
],
[
2.85693092,
0.66618402,
0.81335185
],
[
6.8710376,
5.91602294,
0.1411772
],
[
1.78483884,
6.81532163,
8.02796894
],
[
3.83596039,
0.62679132,
3.14880797
],
[
7.48345685,
3.44461658,
1.51456578
],
[
0.0788626,
7.15308655,
5.1629259
],
[
6.07977211,
5.62450996,
5.32710792
],
[
4.61596584,
7.28844994,
1.32828538
],
[
6.08444979,
5.07530544,
7.19330975
],
[
1.44626404,
8.32067028,
8.4978423
],
[
0.66428719,
0.07455377,
6.17310931
],
[
7.39115887,
0.2438378,
1.96850585
],
[
4.28277489,
7.48434386,
3.55673541
],
[
0.70009801,
5.77606836,
2.90795812
],
[
3.66830004,
1.39273969,
4.88749561
],
[
6.80366531,
0.00950136,
7.6458963
],
[
6.76032317,
1.2629559,
4.67058676
],
[
4.80871823,
4.56098084,
4.63749851
],
[
5.72605746,
5.97423383,
1.44301565
],
[
6.88383558,
6.86630725,
4.4399798
],
[
4.65830703,
8.17029078,
6.61493812
],
[
3.39010798,
4.01931761,
1.59792548
],
[
4.48200941,
1.01102115,
1.34166425
],
[
7.75698938,
3.11326791,
3.27620498
],
[
6.16363309,
2.92128142,
0.51332876
],
[
8.31374098,
4.76406901,
0.73904839
],
[
1.33450008,
3.0859032,
5.22920878
],
[
7.72362312,
3.03894288,
6.31579556
],
[
1.96044129,
0.41912415,
2.19428028
],
[
3.79181075,
7.0395368,
8.3161616
],
[
1.08577221,
5.78355844,
6.98048901
],
[
2.85794448,
6.21650411,
4.91946147
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_9962",
"sait_semiconductors__SiN_raw__SiN_compound__21_960"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001190933397682261824667
|
10011909333976822618246675869380631165875577151987526956724097383286325735352620666799739208959581974914116030766795369632779570746217589418308297680778527
| 2025-04-16T17:31:22
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -336.712323
|
[
[
3.30653172,
0.98578596,
2.47508663
],
[
3.73032486,
-0.41366095,
-0.54809183
],
[
3.79538662,
4.8984038,
-0.95950851
],
[
-2.28328466,
-0.18714089,
0.4911739
],
[
-1.43917723,
-1.30008392,
5.56238418
],
[
1.45110489,
-0.18472691,
0.57882237
],
[
0.99634496,
0.93501133,
2.539587
],
[
0.18520246,
2.59370074,
-1.07714741
],
[
-2.30803694,
-1.3793338,
2.28342528
],
[
-0.57000681,
-2.36634295,
0.27834467
],
[
-0.63041286,
0.45618115,
0.49845446
],
[
-0.45009207,
0.15372441,
0.94390297
],
[
-2.79589835,
0.38806443,
-2.10559436
],
[
1.08693762,
0.43472042,
-2.41791002
],
[
-2.77016489,
-0.38206754,
3.31607438
],
[
0.86427306,
-1.01499874,
0.01027606
],
[
-0.90454613,
0.43463163,
-0.08232955
],
[
2.154657,
4.37073225,
0.96404033
],
[
-0.8435084,
-0.4171536,
-2.97227766
],
[
-2.33361486,
2.27357241,
-0.49248785
],
[
-0.61129129,
3.81197339,
-6.88220141
],
[
0.87526087,
5.49284653,
-0.90443322
],
[
-0.5185665,
2.55758903,
0.61154325
],
[
1.62175485,
-3.47235544,
0.70465313
],
[
1.92487903,
-2.99571913,
-4.10846892
],
[
1.3874977,
1.73148512,
2.77918846
],
[
-4.5017758,
-1.92774343,
-1.45570916
],
[
-1.89723599,
-0.79621683,
0.90345342
],
[
1.51151354,
-0.22914003,
-0.90961792
],
[
-2.06616945,
-0.36014972,
1.46589247
],
[
-0.23029616,
-1.56042103,
1.99544147
],
[
2.31749536,
-0.44014006,
-4.99136617
],
[
5.02722035,
-0.32694491,
-0.51870942
],
[
3.20034783,
0.21844955,
-5.31045492
],
[
-2.23219591,
0.74275024,
2.55197066
],
[
1.46331214,
-0.821636,
0.39441552
],
[
0.6563208,
-2.86138325,
-1.36552524
],
[
-2.84166753,
-1.83630702,
0.80592062
],
[
-3.00656125,
1.50824304,
0.28932317
],
[
-3.18575883,
-1.80234795,
2.65090442
],
[
-1.36861935,
0.09323412,
-0.76847877
],
[
-0.0293309,
-1.40875137,
0.70078254
],
[
0.30969297,
-3.96223821,
0.08989974
],
[
1.58655639,
-2.33767532,
-3.32057344
],
[
-1.15546915,
0.91168046,
2.97647065
],
[
2.74892989,
-0.96557353,
5.11398318
],
[
-1.79182653,
0.3054538,
-1.83541392
],
[
0.56297993,
0.44626092,
-0.95336041
]
] |
[] | null | null | null | null | null | null | 7.891103
| 3.467356
| null |
CO_3360807940857407550349475
|
3360807940857407550349475327456559532774498829221908882071167931189732444152410341584523570362714447143841456901610340042036964361679631697728877678347470
|
10783842785642165479543508894821676789197291502260312684479515415274857651682371627585032508773513335745517364011583006006360208517689051978283099699569647
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
6.37629233,
4.7625522,
8.12487097
],
[
5.68483449,
3.44707665,
5.40435059
],
[
7.43268523,
3.96706736,
2.45922821
],
[
1.63125228,
7.90473222,
7.56739572
],
[
3.40502335,
6.22347935,
3.35639511
],
[
3.50985375,
6.15673158,
0.53500579
],
[
3.02341322,
3.49650122,
4.68154349
],
[
6.04138156,
6.05701708,
2.24189555
],
[
4.40177683,
3.46634773,
1.81616032
],
[
2.22616953,
1.77854753,
0.60175442
],
[
4.19397953,
8.36726175,
5.36339148
],
[
0.36531516,
5.68035802,
0.39216545
],
[
1.96640901,
5.3994163,
6.64813095
],
[
6.9560053,
1.52414358,
6.46114259
],
[
4.14339983,
3.52523982,
7.563888
],
[
6.49351753,
2.27849878,
0.39526223
],
[
0.08758118,
3.17406646,
4.62587329
],
[
1.31858102,
7.50500758,
4.865804
],
[
6.14955939,
1.89770134,
3.41869173
],
[
0.38572628,
2.97290826,
7.64910719
],
[
4.58738644,
5.61875658,
6.38566457
],
[
4.16910182,
8.31805127,
2.2475349
],
[
1.5785471,
7.68943275,
2.13012366
],
[
1.6969316,
1.50857727,
6.18218556
],
[
1.66012093,
6.64410651,
3.56280608
],
[
6.80718642,
2.34379826,
4.84426733
],
[
6.21388348,
3.0516386,
2.00933593
],
[
5.82975114,
0.82147514,
7.49417281
],
[
0.96132676,
1.21036246,
7.92757921
],
[
7.28920094,
6.09269265,
5.34890427
],
[
1.18637415,
4.53270466,
7.80626216
],
[
3.21381309,
2.93492577,
3.17998713
],
[
2.79156906,
3.41368031,
0.42788381
],
[
1.51245965,
6.88830387,
0.70473802
],
[
2.58965365,
0.05087133,
5.63533015
],
[
2.61885825,
0.78291593,
1.9865342
],
[
8.28318959,
4.81392788,
3.84867085
],
[
7.32305203,
5.37433985,
1.05118248
],
[
1.60683274,
2.8895795,
5.35379485
],
[
4.79435588,
5.36159897,
7.95891603
],
[
4.28076394,
3.98110322,
5.97748138
],
[
4.51871371,
6.7862977,
4.85429477
],
[
6.5640437,
7.27570343,
3.64136784
],
[
4.27522789,
6.66490898,
2.04908435
],
[
7.13455786,
3.09390572,
7.29801062
],
[
0.74176857,
6.66108464,
6.13501338
],
[
5.81542995,
0.43269836,
2.67347764
],
[
7.29301223,
0.61852904,
0.79878991
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_10750",
"sait_semiconductors__SiN_raw__SiN_compound__21_1671"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001299796604323874063223
|
10012997966043238740632239607176581738100077012148197843132157696795243120621032658186217079542330570160368717065728410760180300500045112596523768352204815
| 2025-04-16T21:23:51
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -355.848783
|
[
[
-0.29955623,
-0.32065786,
-0.32324134
],
[
-2.00951141,
0.77487672,
-1.79740426
],
[
-0.90235715,
0.32620435,
2.54019118
],
[
1.14054559,
-0.331596,
-0.55551108
],
[
-0.18962585,
0.82619941,
-1.15526465
],
[
0.2643257,
-1.67726067,
1.59890279
],
[
0.85320233,
0.44357878,
1.10685361
],
[
-1.72919873,
2.28300213,
-2.16288583
],
[
-0.95797071,
-0.90825173,
0.42126435
],
[
-0.78915544,
1.0598093,
0.83683399
],
[
0.30130267,
-1.36560068,
1.08943148
],
[
1.42442564,
0.1190067,
-1.53683393
],
[
1.20400059,
1.93521326,
0.68385443
],
[
-1.02290704,
1.05752571,
0.43665671
],
[
-0.81421552,
0.24585112,
-1.08761752
],
[
1.18243484,
-0.59470872,
0.57941987
],
[
1.40739356,
-0.48171375,
-0.72976617
],
[
1.51391182,
0.93694491,
0.87528346
],
[
-1.4079099,
1.67330037,
-0.27764186
],
[
1.38590674,
-0.24601221,
0.66623846
],
[
0.32408947,
0.29277088,
0.49567958
],
[
1.57770441,
-0.1527696,
-0.20043505
],
[
1.09407676,
-1.1718965,
0.21471842
],
[
0.58865245,
0.35729277,
-0.67769459
],
[
-0.58565332,
0.73014956,
-0.62080819
],
[
-0.19571555,
-1.03846374,
2.34440476
],
[
-0.47316488,
0.53607139,
-0.33812292
],
[
0.11389764,
0.01518389,
1.06883081
],
[
0.14563762,
-0.07133113,
-0.89418474
],
[
0.96048502,
0.87688157,
-1.77040946
],
[
1.05114372,
0.76634994,
1.536412
],
[
0.73462986,
0.54525902,
-0.23850667
],
[
-0.71233502,
0.66646714,
0.2048379
],
[
1.0007746,
-0.21500818,
-0.09853606
],
[
1.10436752,
-0.12626279,
-2.89164673
],
[
0.87057084,
0.21377454,
0.08850929
],
[
-1.47387321,
-0.68939432,
-1.63640699
],
[
-1.55164372,
1.76732771,
-0.01349177
],
[
0.48078317,
-3.80118876,
-2.78158069
],
[
1.10467255,
-2.22425273,
1.94219359
],
[
-1.98404811,
0.0739807,
0.80407703
],
[
-1.43605841,
-1.74289634,
0.56292105
],
[
-0.22601978,
-0.14611881,
0.06038432
],
[
-1.02607836,
-0.03514539,
-0.48713199
],
[
-1.002046,
1.87488007,
0.85897453
],
[
-2.03597781,
0.11046157,
0.07657497
],
[
0.33820616,
-2.47117555,
0.31685777
],
[
0.65963742,
-0.69874685,
0.8689238
]
] |
[] | null | null | null | null | null | null | 4.7347
| 1.796315
| null |
CO_1062445312074925633095910
|
10624453120749256330959105763313041579502305957654218392161599789245499858831798771740165339481367129646732142911666352628078561818470626810796243081782145
|
12949201429544198653013366962735883671341607708825813349896059819881560569062193631359164370770138541673205573971083980909741343196526106840609861585009221
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
3.34214048,
0.0085246,
5.58916429
],
[
4.75886669,
8.18727735,
8.35595928
],
[
6.88333583,
6.82969276,
3.49256098
],
[
0.29561216,
4.55166468,
7.39614447
],
[
3.76021561,
0.11032726,
2.44625714
],
[
4.8596764,
1.92285704,
6.68665854
],
[
7.30318294,
1.44738542,
3.45969669
],
[
2.04142426,
0.23120362,
8.2874316
],
[
0.03944962,
5.29813368,
1.6975793
],
[
4.3842046,
4.21901132,
8.17176004
],
[
6.26883857,
5.32284008,
6.27183069
],
[
6.17621205,
7.8488372,
6.01375002
],
[
6.0733527,
4.0335269,
2.62378317
],
[
0.34943454,
8.14199756,
1.91085505
],
[
6.84959791,
3.52181842,
8.25813879
],
[
0.38946454,
0.9357925,
5.83467333
],
[
2.57693143,
6.53949027,
1.13521059
],
[
4.20499003,
6.19184347,
4.35508002
],
[
0.82672885,
2.4086763,
0.98700293
],
[
6.11661175,
6.25712173,
0.73121614
],
[
1.86364656,
6.7106973,
3.72267279
],
[
7.48491,
0.40766248,
8.11994068
],
[
0.7225868,
7.17357787,
6.57191813
],
[
7.53572585,
3.1682489,
5.14044291
],
[
0.14200199,
1.98750712,
4.56578167
],
[
6.32174334,
8.04334699,
0.53463243
],
[
2.26435741,
3.10119791,
4.1057596
],
[
5.14163485,
2.61699671,
8.29528337
],
[
2.58138438,
5.44559247,
4.75020692
],
[
4.27874184,
2.56275282,
5.22663902
],
[
7.43168368,
4.06976418,
6.48527084
],
[
8.45597999,
3.91428574,
0.51947877
],
[
5.88095186,
6.40509391,
4.9626081
],
[
2.84670652,
4.99687791,
0.30073079
],
[
7.21892558,
8.41486364,
2.79702986
],
[
2.32492824,
3.036018,
1.72264799
],
[
6.30824796,
2.95978131,
3.93128654
],
[
5.89555353,
5.03754274,
8.06413293
],
[
6.78433278,
5.62649065,
2.31957081
],
[
3.26372658,
8.14253541,
0.73017343
],
[
7.88557313,
8.22519226,
6.53175433
],
[
3.38792215,
7.72088317,
3.85673993
],
[
1.16286548,
6.60484898,
2.12616748
],
[
4.46419463,
1.84535427,
2.20642605
],
[
4.81828495,
0.11178876,
6.64034004
],
[
1.64981788,
5.62056622,
6.91114532
],
[
0.49130069,
0.79082088,
0.55939039
],
[
1.78195827,
0.06641276,
6.46005982
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_7800",
"sait_semiconductors__SiN_raw__SiN_compound__19_4566"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001353879727267678979878
|
10013538797272676789798785543221800062991912736538840241869712111103480608999585908827375376843523422552014259889668212338400111882689219755294718643089010
| 2025-04-16T20:20:45
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -74.877154
|
[
[
0.0927593,
-0.29819656,
0.34845223
],
[
0.87502028,
0.52960589,
1.28691287
],
[
-0.05292623,
-0.49457454,
0.70446621
],
[
-1.46939121,
0.17577619,
0.20733833
],
[
-0.07884587,
0.28978196,
-0.41656378
],
[
0.40092641,
1.92872666,
0.48976608
],
[
-0.06914847,
0.48670703,
0.37840697
],
[
0.91605496,
0.36440093,
0.41599348
],
[
-1.76436558,
-2.88417669,
0.8734211
],
[
-0.73304494,
0.1307905,
0.15226809
],
[
1.06835402,
-1.78129075,
-0.79585066
],
[
1.18370122,
2.56965166,
-2.40685176
],
[
-0.26485791,
0.49243876,
-0.52671459
],
[
0.76569702,
1.24623791,
-0.49205309
],
[
-0.47337686,
-2.15639447,
-0.11398729
],
[
-0.39656593,
-0.59947956,
-0.10500625
]
] |
[] | null | null | null | null | null | null | 3.714457
| 1.508855
| null |
CO_4439508049765885172411235
|
4439508049765885172411235667120111435111284485216424961627528142692954807245168726183244145960410479330864911839394155737639234095579211088382636611006744
|
12169580190553663514933108431876272803045682865064847436253887296214269937180218286301166460805217592522521269889605605667399671269277899544505303757285701
|
[
[
6.634,
0,
0
],
[
0,
6.634,
0
],
[
0,
0,
6.634
]
] |
[
[
5.22653063,
2.66181946,
1.88483012
],
[
5.60010603,
0.04712389,
0.60574265
],
[
1.4662697,
4.66054461,
1.89718124
],
[
1.90126751,
1.09693057,
4.92812634
],
[
1.35324618,
6.62932276,
0.45249983
],
[
3.86979391,
0.49778093,
3.37684916
],
[
4.1608507,
3.12946206,
4.74127913
],
[
1.94135518,
2.17946702,
2.67737778
],
[
0.87976857,
2.7060297,
0.68539523
],
[
0.91751252,
0.03162959,
3.01748326
],
[
3.71974065,
5.1576516,
2.37282398
],
[
1.51890969,
4.25050444,
6.0452999
],
[
6.52896593,
2.4075064,
4.36400919
],
[
3.87277556,
0.85671443,
5.95806207
],
[
4.0300131,
5.22703972,
6.37797444
],
[
6.08489413,
4.89847283,
3.68706575
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_21259",
"sait_semiconductors__SiN_raw__Si_Only__100_111"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001300023187351761929747
|
10013000231873517619297475148765718583968069435107269184750092039376895106801936588607107382857291603495310499675390099999678959054335431821765452767257327
| 2025-04-16T18:16:44
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -140.884487
|
[
[
3.18389882,
-1.09819054,
0.26662399
],
[
-0.65501717,
1.98682787,
0.44780803
],
[
-1.6192642,
-0.64629181,
-0.76795774
],
[
4.08637819,
0.04148147,
-4.47659717
],
[
-1.25181666,
-0.2732769,
1.39919984
],
[
-0.78410236,
0.13917973,
0.24900399
],
[
-0.84051294,
0.9040895,
0.95323616
],
[
-2.65386147,
-0.89132715,
-0.29577952
],
[
0.46669368,
1.76728396,
-1.503802
],
[
-0.26774146,
0.65694753,
-1.66908006
],
[
1.11582441,
-0.59525332,
-1.54544531
],
[
-0.44404851,
-1.37602359,
-1.11434186
],
[
3.74441861,
2.89817415,
-2.40521339
],
[
1.03675497,
0.44769872,
-0.73300657
],
[
-0.67041417,
-0.75207473,
-0.29610772
],
[
-0.13983262,
-2.07767154,
0.75969743
],
[
0.91390663,
-3.23575373,
0.40694842
],
[
0.13069504,
0.11116482,
-0.4276843
],
[
-0.26457837,
-0.10871194,
1.30473436
],
[
2.0337802,
1.33133149,
0.81876371
],
[
-2.18481473,
-1.45773704,
1.82789015
],
[
0.60347581,
0.81879407,
-0.69325869
],
[
-1.80464133,
2.45944429,
2.13124558
],
[
0.50020371,
0.00425694,
4.19589231
],
[
-1.73555341,
-0.48858127,
1.16124729
],
[
1.06176042,
0.2229591,
-1.85266499
],
[
0.38202582,
-0.08431345,
-0.08857821
],
[
-1.47079126,
-0.40050344,
1.27927915
],
[
1.32810834,
-0.28664937,
-0.61831403
],
[
-3.09731701,
-1.29029346,
0.65394208
],
[
-0.93208812,
0.15888021,
-0.41793995
],
[
0.22843293,
1.11408185,
1.05029898
]
] |
[] | null | null | null | null | null | null | 6.061364
| 2.275612
| null |
CO_1594758168409116154718815
|
1594758168409116154718815025425464153354659982383048973745461994118885007346641847877942656239987086005044354308276200485728505612986842097413712421506890
|
9326292219852765874300890449582529435888983437157100913857046347228539318634864005937487560075453865797033928443887605463089997181472265946967183261662710
|
[
[
7.254,
0,
0
],
[
0,
7.254,
0
],
[
0,
0,
7.254
]
] |
[
[
6.74020535,
6.91965516,
7.08549654
],
[
1.7508884,
7.14769626,
4.29782707
],
[
7.05499195,
4.79365197,
0.49418629
],
[
6.18727572,
3.85674085,
3.64355247
],
[
4.7989566,
0.65703664,
6.33392803
],
[
3.78029581,
0.03671822,
3.18152526
],
[
3.90814727,
3.23460249,
6.50912627
],
[
4.19428224,
4.01153926,
4.1872571
],
[
1.22889354,
1.91944445,
7.05531214
],
[
2.62930392,
2.52964803,
3.27240366
],
[
1.94738432,
4.37192552,
0.08584725
],
[
2.24868705,
5.00995319,
3.44076342
],
[
6.36382742,
2.09785441,
0.96113998
],
[
5.15307563,
1.61143076,
3.94229047
],
[
4.84594526,
5.62959988,
0.11264802
],
[
5.29047829,
5.69976579,
2.58982867
],
[
1.34754388,
0.92067478,
1.73299591
],
[
2.14384948,
7.02908248,
6.88891532
],
[
0.98323777,
3.55199096,
1.9310354
],
[
0.9053013,
2.94171854,
4.94558417
],
[
5.56385412,
0.35029225,
1.57211256
],
[
5.44240069,
5.91877697,
5.0722747
],
[
4.83987301,
3.50999472,
1.30014088
],
[
6.02450235,
3.43964811,
5.70497627
],
[
0.10443214,
1.76146329,
3.21148268
],
[
6.84718197,
1.10207019,
5.48827354
],
[
0.29817567,
6.15308334,
2.50327357
],
[
0.61478267,
5.32987991,
5.08314656
],
[
3.41243524,
1.63761661,
1.21596285
],
[
3.2526006,
1.65002132,
5.17506526
],
[
3.06144965,
5.86201594,
1.49957212
],
[
3.09974069,
5.37840779,
5.54605564
]
] |
[
true,
true,
true
] |
Si32
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_20985",
"sait_semiconductors__SiN_raw__Si_Only__98_93"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001342502135122403952889
|
10013425021351224039528890962307707865471531217560344874293177445929334070670663721408126076660926294339547090435295960492955360617756248721141782452097696
| 2025-04-16T20:32:45
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -326.452529
|
[
[
0.51557396,
0.83364173,
-2.31077012
],
[
0.3566635,
-0.78932468,
-2.73843526
],
[
-0.97207823,
-7.31013438,
-0.53380731
],
[
0.74645473,
-4.38240123,
-0.77497225
],
[
2.284571,
-1.8437798,
0.06798834
],
[
-0.89070455,
1.44281648,
-0.60455461
],
[
-5.27943471,
1.93657131,
2.14540071
],
[
-1.61981557,
0.3348076,
1.93683744
],
[
2.1626295,
4.68339728,
-2.12240286
],
[
0.67739595,
-0.15852795,
-3.24795352
],
[
-2.25392302,
-0.0269235,
1.22075332
],
[
-0.73520175,
0.06684173,
-0.46192001
],
[
-4.63989244,
2.07810925,
-2.6461248
],
[
0.78590005,
3.84494843,
0.12580112
],
[
1.07150816,
3.62951505,
1.30868252
],
[
2.9554121,
1.53510673,
-3.13790153
],
[
-3.06381616,
-2.86368742,
1.0584912
],
[
1.64735052,
0.76437201,
2.34498992
],
[
4.67153522,
2.58371824,
1.60213933
],
[
-0.10231261,
0.3870516,
2.03948523
],
[
0.51915945,
0.83097272,
-1.41060668
],
[
2.55027915,
-0.11051841,
-3.00346938
],
[
-0.85849125,
-2.5058977,
-1.74599404
],
[
-0.5856445,
-1.26709858,
3.2130755
],
[
3.44228166,
-0.99426566,
1.51596651
],
[
0.85633993,
-1.49815712,
-3.2917216
],
[
0.04368235,
-0.41015563,
-2.54306113
],
[
1.07202123,
-1.41894674,
-2.72987705
],
[
-2.48870196,
-2.0879011,
3.32149234
],
[
5.32697656,
-1.66750004,
-2.54798709
],
[
0.38231972,
-4.09378951,
0.28340846
],
[
-0.07305338,
-0.28887392,
-0.00557024
],
[
2.3880594,
2.1575231,
3.82650525
],
[
-1.26995365,
0.87312029,
2.21863752
],
[
-0.30278908,
0.65088018,
-0.44029984
],
[
-2.81321416,
0.9091086,
-0.36628922
],
[
-2.1382838,
-5.1426154,
3.03255243
],
[
0.69537163,
1.42162772,
-2.22333997
],
[
-0.03352667,
-2.0733513,
3.23518314
],
[
0.22402352,
-1.8225348,
-0.92269777
],
[
-1.51026456,
1.6100961,
-3.14479246
],
[
2.65275367,
-0.44885812,
1.71990592
],
[
3.06543004,
3.21551725,
-0.51008756
],
[
0.63607972,
0.23563343,
1.76469721
],
[
-4.69047474,
2.44046171,
-0.75848178
],
[
-1.14675164,
-2.53729145,
2.25808226
],
[
-2.18812592,
0.10554642,
1.13436128
],
[
-2.07417745,
7.16800465,
2.81646181
]
] |
[] | null | null | null | null | null | null | 7.975899
| 3.673792
| null |
CO_1297444272040888960728025
|
12974442720408889607280252933898596806180494218365652517878165810365997466712083980636054700571190377164839514594381215811546912320162722235752537282760299
|
11601264105491650468171311237805262453536745555273038014276323509065288318826356404115224611451793545087109789518500607553933767250891314797254329301058218
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
6.89382561,
2.43778486,
4.43124333
],
[
1.72543515,
1.42393854,
5.50409722
],
[
1.0759407,
5.55019098,
8.24020147
],
[
7.33883072,
0.04126251,
5.16427917
],
[
7.76048518,
6.40092169,
3.66931889
],
[
5.7421969,
4.45381914,
3.75056213
],
[
2.66475063,
7.89703352,
4.10843784
],
[
3.57183947,
5.90099209,
2.55602558
],
[
0.40315166,
7.18525592,
1.44606811
],
[
3.85149193,
5.27812848,
0.36014045
],
[
3.82433721,
0.5943661,
2.19854463
],
[
4.10139017,
2.36038061,
4.34911887
],
[
8.48962629,
8.10618938,
7.66291252
],
[
0.10581849,
4.05180478,
5.15220227
],
[
5.14960967,
3.47153122,
7.04817229
],
[
8.15853304,
4.10010627,
2.3390022
],
[
5.08833072,
7.23762046,
4.10128236
],
[
5.3086267,
2.62166698,
1.2265959
],
[
7.86910242,
2.8884225,
7.87244959
],
[
2.81321993,
7.94600436,
7.1134883
],
[
3.36819027,
5.49252066,
5.7415169
],
[
6.46598672,
0.26932008,
2.4174801
],
[
6.02390589,
1.13580954,
7.60922591
],
[
5.52529999,
6.98839242,
6.79538504
],
[
2.66781716,
1.58101595,
3.49764373
],
[
4.88029547,
8.32048603,
7.89946803
],
[
4.19696091,
2.37495798,
6.2983389
],
[
3.86294678,
7.64532248,
3.06824268
],
[
7.50360897,
4.21053708,
3.82840401
],
[
0.01370988,
5.7155364,
5.67286914
],
[
2.39683734,
7.19775469,
5.6262412
],
[
2.39480876,
1.18300397,
7.24706847
],
[
4.22246135,
5.27119023,
3.99623259
],
[
0.96219383,
2.84103837,
5.99044751
],
[
1.29595323,
2.2783037,
1.69468697
],
[
7.60193816,
1.5778071,
5.82691796
],
[
0.17027135,
5.82026854,
2.1639843
],
[
3.2171588,
4.45253907,
1.69057458
],
[
5.19206574,
0.92859858,
1.22330745
],
[
4.39208526,
5.37256464,
7.2710941
],
[
0.91967939,
3.66263043,
8.41359909
],
[
1.03493975,
7.12326774,
8.25815055
],
[
6.55052344,
7.63280693,
3.75211014
],
[
0.58791108,
8.49559503,
3.99267356
],
[
6.36393623,
2.63841194,
8.28901225
],
[
5.57913259,
2.84031447,
3.21443087
],
[
8.33818524,
0.31721693,
1.549365
],
[
7.2469627,
6.98325453,
6.59608984
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_9044",
"sait_semiconductors__SiN_raw__SiN_compound__20_282"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001314243700402589059266
|
10013142437004025890592664847829440363802691103622966014658324176815733293428835794190307640650675630880917057913075892669128725974482497345290697457200439
| 2025-04-17T17:56:16
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -322.21193
|
[
[
1.25780279,
-0.62091819,
0.49478429
],
[
-1.13378199,
1.02183321,
2.11366337
],
[
-3.88118035,
0.06944659,
-3.08737741
],
[
2.31950206,
1.21761087,
-2.2714934
],
[
-0.79766411,
-1.20162288,
2.40191109
],
[
1.51456338,
0.48651164,
0.00436741
],
[
2.46065039,
-0.69719862,
3.44399905
],
[
-0.93131659,
1.96418014,
0.66314755
],
[
2.07750905,
-1.9795948,
-1.08391778
],
[
2.52805779,
0.33711272,
2.13604904
],
[
4.03526652,
3.10319937,
1.44932532
],
[
1.38996799,
0.13914975,
-0.75327915
],
[
0.6594586,
2.40932736,
-0.86461561
],
[
-0.12628813,
-1.82732848,
-0.8651873
],
[
0.65440418,
-3.75474463,
1.40125442
],
[
-1.90650706,
1.50960131,
-3.94532939
],
[
0.25371191,
3.57870645,
1.41950913
],
[
-0.49276411,
-0.26333751,
-0.04584603
],
[
-2.65086131,
-0.650092,
1.80731034
],
[
-5.27926559,
9.56346166,
-6.51656165
],
[
-1.13951473,
1.9133848,
-0.05568354
],
[
2.81618765,
-1.51984074,
-1.51773712
],
[
1.33404241,
-0.04146189,
-0.85629805
],
[
2.09872143,
-0.13504987,
-1.56463192
],
[
0.66652425,
0.35982392,
-1.48806331
],
[
-1.00331251,
0.3838416,
0.45229215
],
[
1.65656108,
-0.54826395,
-1.26594528
],
[
-1.24664216,
-2.0133303,
0.39916424
],
[
-7.15042125,
-2.34792044,
2.37641093
],
[
3.6862513,
1.34896404,
-1.63681344
],
[
0.19072756,
-0.12273,
3.41356141
],
[
-0.2903601,
1.25361407,
1.09298207
],
[
-1.6947621,
4.80116626,
2.02309889
],
[
-1.26495285,
-2.57520336,
-2.89670059
],
[
-0.87404899,
-1.9737378,
-1.23333031
],
[
-1.2189512,
-0.54122448,
0.75967417
],
[
-0.78065448,
-6.634659,
1.15175248
],
[
-1.68005068,
1.13814988,
-1.86788601
],
[
2.90049736,
-0.26399739,
-2.22481236
],
[
0.38246446,
1.77107029,
0.70257723
],
[
-0.14394584,
0.0352708,
0.02183713
],
[
-2.47739804,
1.27420063,
-3.48460614
],
[
0.05786183,
-2.40000662,
0.44601291
],
[
-2.22953989,
-3.26302045,
-0.00288464
],
[
0.51567938,
1.71480982,
1.6598143
],
[
5.24092649,
-6.89225035,
7.71491781
],
[
2.20817079,
0.00692934,
0.45130914
],
[
-2.50972067,
0.86736746,
-0.47583411
]
] |
[] | null | null | null | null | null | null | 12.719906
| 3.413928
| null |
CO_6165830429611652341088282
|
6165830429611652341088282565117934140732849083248840300830358556092849489044186964103797988975848940580978388767406004378291161671244473261082113338491709
|
143914322902627368863268678883784799400547010531198898134084763596471292372233845012939507897711463002261265921402858230313309484864314717320784061708603
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
6.86296792,
4.95807649,
1.5381532
],
[
7.10046813,
2.17040822,
8.40610714
],
[
0.81538155,
0.03434505,
3.91866394
],
[
3.47881402,
0.62909356,
4.72954575
],
[
8.28788269,
4.91308987,
7.29982571
],
[
5.0172794,
0.54414589,
8.27143525
],
[
2.09038214,
3.86851395,
4.68534839
],
[
4.17289181,
5.34538129,
3.41358648
],
[
6.60090755,
1.45600266,
4.32638241
],
[
2.21395345,
5.40377686,
7.25664004
],
[
2.13984523,
0.8104787,
1.58613169
],
[
0.41385382,
6.55943522,
5.72373366
],
[
3.86516917,
6.99070557,
6.67855255
],
[
5.26859397,
5.03241891,
8.07056818
],
[
4.3558138,
2.899245,
4.0427731
],
[
1.97504483,
2.43230011,
8.06729133
],
[
6.79104373,
4.1917724,
5.05475898
],
[
3.7681307,
6.87170746,
1.12570097
],
[
6.72554901,
6.95564872,
6.39176226
],
[
7.21460976,
6.75884121,
3.49803525
],
[
7.82191063,
0.18170218,
1.94268251
],
[
1.02790699,
3.89066236,
1.85300883
],
[
0.01008795,
0.02941187,
7.73546191
],
[
4.19149806,
3.01679166,
1.42247337
],
[
2.87774779,
6.33202074,
2.73907234
],
[
5.13259319,
1.53861221,
5.20805902
],
[
6.09464555,
5.16605447,
6.5759868
],
[
7.66379749,
3.23316862,
3.98052447
],
[
2.64249041,
2.77191788,
1.01197549
],
[
4.62161243,
3.91124836,
2.8028504
],
[
1.86151707,
0.57256157,
4.98660902
],
[
3.79441928,
5.87777676,
8.00027621
],
[
7.14193074,
0.23492407,
0.14489824
],
[
8.28274787,
6.83883226,
7.46087175
],
[
3.70559452,
4.66058924,
5.12454448
],
[
5.29633852,
8.08337231,
6.56585667
],
[
7.44234425,
7.01031302,
1.52724565
],
[
1.28177581,
4.04581704,
7.64471211
],
[
5.15391612,
2.57610101,
8.32279236
],
[
7.4959349,
8.50437317,
3.72267645
],
[
3.58175178,
1.2921075,
3.0678198
],
[
1.29978685,
4.61683154,
3.5338124
],
[
2.11316044,
7.01685021,
6.10584644
],
[
4.42021732,
0.0228821,
1.26104007
],
[
0.72438528,
1.30401617,
6.81436747
],
[
7.9301055,
5.74771361,
4.30959374
],
[
0.97207009,
8.20105081,
2.16807385
],
[
8.03248768,
3.7526093,
0.95736002
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_5848",
"sait_semiconductors__SiN_raw__SiN_compound__18_285"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001430743558106564085313
|
10014307435581065640853136689906299066895204092909351785120308017248957715840008087159176843449298621723164237749922739137637583539213848376548209128640110
| 2025-04-16T18:06:12
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -351.692792
|
[
[
-2.11626339,
0.81522098,
1.21416517
],
[
-0.1011599,
-0.43657635,
1.72939471
],
[
-0.56627712,
0.09909067,
0.64190252
],
[
0.16937665,
0.48455927,
0.06995529
],
[
0.44140991,
0.63701054,
-1.54917937
],
[
-0.37731439,
-0.10301774,
0.94037027
],
[
-0.86343709,
0.90009767,
-0.39669722
],
[
-0.95366209,
0.4057209,
-1.380239
],
[
-0.08095551,
-0.87719469,
-1.86102372
],
[
-0.02122919,
1.31454877,
1.04673142
],
[
-0.31079499,
0.6244262,
0.71488151
],
[
-0.69979974,
-0.12513003,
0.23917679
],
[
-0.95040823,
-1.15481575,
0.13212328
],
[
0.10878395,
3.24481694,
-0.24321226
],
[
2.88061445,
1.25546595,
0.47719873
],
[
0.65199808,
-2.42503716,
0.47001786
],
[
-0.10932596,
5.90338631,
3.0512941
],
[
1.52186904,
0.09082247,
-0.69824917
],
[
-0.09929875,
-0.81658643,
0.67551056
],
[
0.30644146,
-2.60633508,
0.98604637
],
[
1.58173892,
0.18984814,
0.53429889
],
[
1.96286568,
-0.25795937,
-1.71992149
],
[
-0.9982295,
-0.55842073,
0.14951147
],
[
-2.00732212,
-1.14847069,
-2.83792717
],
[
2.62614303,
1.56073377,
1.04924896
],
[
-2.67346096,
-0.3809645,
0.10433526
],
[
-0.56159601,
-0.87089528,
0.42989191
],
[
0.24309919,
1.36026537,
-2.071712
],
[
-0.43213218,
2.24228904,
1.41262266
],
[
0.75493865,
-0.72666738,
0.02926364
],
[
-2.19112456,
0.74173404,
2.15904911
],
[
-0.79533568,
1.60140535,
-0.79901665
],
[
-1.91697739,
0.82725775,
-0.64307169
],
[
0.04756861,
-5.9667181,
-5.89299638
],
[
0.66296458,
-0.59401653,
0.43759768
],
[
-1.74590428,
-0.30217376,
-0.71416873
],
[
0.55829681,
1.23362051,
-1.38741226
],
[
0.37501449,
-3.19717122,
-2.27329228
],
[
-1.24002416,
-0.25695036,
1.78467373
],
[
0.88447629,
2.77062576,
0.288982
],
[
-0.83457893,
2.14498818,
-1.40433205
],
[
-1.00350821,
-2.69847933,
1.86825447
],
[
2.87554967,
-0.20445175,
2.33048074
],
[
0.09562175,
-1.89483861,
1.48154472
],
[
0.24256914,
-0.28042368,
-1.84064863
],
[
2.33345788,
-3.81637147,
0.33008401
],
[
0.37755447,
0.54411229,
1.85802679
],
[
1.94209569,
0.71054773,
-0.90963433
]
] |
[] | null | null | null | null | null | null | 8.386381
| 2.385687
| null |
CO_4993128321837315767904196
|
4993128321837315767904196450309190920378948627518345506037464040665788516297595253694884398705069802883615564723212909956268258784597855616232779525548357
|
8707729667164204675211428266099754855745540205651735732544665361415331963724633114232027910234927156360058668820586598722387329369416364095924365239704117
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
4.03348199,
7.03400791,
0.05867008
],
[
5.32206489,
6.39890905,
2.78402802
],
[
7.56765089,
5.1285569,
6.57197123
],
[
1.04899828,
2.91444298,
2.04517215
],
[
4.25490037,
7.01001755,
5.43952641
],
[
5.46948567,
0.38719179,
1.3407654
],
[
8.08298556,
8.13208577,
6.74403177
],
[
2.72654613,
7.0216547,
2.94322538
],
[
0.7518093,
3.3837582,
4.98963115
],
[
5.00230155,
2.79434488,
2.72440616
],
[
7.03649653,
3.73109947,
0.84457388
],
[
6.89958913,
6.42777616,
0.48244865
],
[
6.93072014,
2.51331495,
5.88350159
],
[
0.75099073,
6.17598152,
4.75994136
],
[
7.34176498,
1.96686393,
2.75479504
],
[
1.07921509,
8.19113987,
0.76974808
],
[
3.29940744,
4.56820015,
4.47767662
],
[
4.77472975,
4.74861281,
7.6487374
],
[
1.49814323,
0.71627035,
3.93990548
],
[
7.0582916,
4.82658218,
3.80009971
],
[
2.33000503,
5.17231331,
6.778599
],
[
8.01591897,
7.46012076,
2.84013857
],
[
1.27299826,
5.74298036,
1.08492577
],
[
8.44333421,
1.723471,
8.2007002
],
[
0.72586008,
0.29291849,
7.74174564
],
[
6.95448149,
6.53567667,
3.7728481
],
[
2.89812183,
1.6321421,
6.95403134
],
[
5.77853329,
1.1187063,
2.97620089
],
[
3.19490983,
3.80868542,
7.65253541
],
[
4.94399231,
1.12895217,
8.29462118
],
[
8.24784571,
2.48751453,
1.08339234
],
[
0.57984515,
2.12002932,
3.59604706
],
[
6.63691131,
4.85584755,
8.08884402
],
[
3.5209078,
3.49157042,
3.38899367
],
[
7.86623907,
6.70298181,
5.83996906
],
[
3.0818687,
1.47737527,
4.64820731
],
[
6.97263162,
1.26798897,
7.05525976
],
[
6.42059222,
3.83364127,
2.6067384
],
[
7.63864136,
3.88622799,
5.27023334
],
[
3.88724062,
6.10792957,
3.89447877
],
[
8.42014471,
6.73838441,
1.27997119
],
[
3.92085045,
6.21374669,
6.9154014
],
[
1.64475558,
4.81863693,
5.18042126
],
[
5.01734476,
0.34949957,
5.05816615
],
[
5.41153573,
7.17594726,
1.24050222
],
[
2.04993037,
4.28133469,
1.41494298
],
[
1.14359875,
7.51908793,
3.58263376
],
[
2.39470777,
7.06762003,
1.15847074
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_8145",
"sait_semiconductors__SiN_raw__SiN_compound__19_3405"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001487639173823187900067
|
10014876391738231879000679368886856568760513906251330549894278815296758810936243573186913851950166425549259690586205782767035989956735477040904813606201334
| 2025-04-16T15:23:10
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -354.9955
|
[
[
0.43318548,
0.41017347,
-0.99845949
],
[
1.38101485,
-2.11645038,
0.13329624
],
[
-0.55782898,
-0.00895135,
0.45495485
],
[
-0.41035134,
0.91608828,
-1.47381029
],
[
0.40204319,
0.31302871,
-0.74922568
],
[
0.09989754,
-0.37933573,
-0.86379105
],
[
-1.60333274,
-1.17451721,
-0.70486163
],
[
0.57474679,
-2.4501234,
-2.05269277
],
[
-0.01237693,
0.55908004,
-0.9992221
],
[
0.31570372,
-0.46131129,
0.97502514
],
[
-0.2591421,
-0.67460553,
-0.3488887
],
[
-0.18920785,
0.35322851,
-0.20562261
],
[
1.54803739,
0.30331487,
1.54138593
],
[
-0.02336813,
0.48918636,
0.21236212
],
[
0.16127173,
0.19663497,
0.4465465
],
[
-1.45316711,
0.71638793,
1.96052451
],
[
0.00887253,
0.05043758,
0.17491157
],
[
0.90200838,
-0.10718865,
0.69217004
],
[
0.15115475,
-0.17459208,
0.40938136
],
[
-0.6685733,
0.3619445,
0.01374955
],
[
-0.25152919,
0.56382276,
1.17374875
],
[
-1.26731623,
0.46667146,
-0.79005645
],
[
-0.00953021,
0.6235361,
-1.28696431
],
[
-0.60973058,
1.54988928,
1.18272371
],
[
-1.03368614,
0.9132976,
0.25520683
],
[
0.96877773,
1.43351331,
-0.08258661
],
[
0.30081615,
-0.10735648,
0.70719487
],
[
-1.15231253,
1.77954821,
2.95265306
],
[
-0.17469573,
-0.5161945,
0.03690223
],
[
0.32910523,
1.1708592,
0.18189828
],
[
1.68842948,
-0.09288629,
0.00661117
],
[
1.68608255,
-2.31466214,
-0.67370404
],
[
0.53203699,
-0.19734278,
1.34899858
],
[
-0.08552488,
0.72240342,
0.15936661
],
[
-0.89104136,
0.30049727,
-0.28049
],
[
0.46445221,
-0.79466116,
1.41601146
],
[
-0.92662722,
2.39770047,
-0.60883858
],
[
0.02162854,
0.35536771,
-0.82372093
],
[
-0.37635564,
0.22796488,
-0.13674838
],
[
-0.07430811,
-1.95324468,
-1.25098415
],
[
-0.49679345,
-1.27445972,
-0.04411887
],
[
-0.70934929,
1.51602403,
0.55085722
],
[
0.97921024,
-1.24446394,
0.73809235
],
[
-0.09271914,
-0.75532536,
0.49986968
],
[
-0.09087851,
1.01032753,
-1.04341219
],
[
0.10903852,
0.17448122,
-0.45596956
],
[
0.70521272,
-2.06646896,
-1.10562123
],
[
-0.33843967,
-1.00003092,
-1.25588729
]
] |
[] | null | null | null | null | null | null | 3.634938
| 1.429793
| null |
CO_8011816276054384736603801
|
8011816276054384736603801393783792563740606960284559214441186619249958705591171916685097207719377685242762111176650723605786998846727156682794167164417311
|
10839513855760589807554593191816121034861311027638317835314441081782690306193627723213839107311105870469627745541650730221289369073091188471284331352633048
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
3.71019363,
5.94965978,
7.45441596
],
[
0.28810479,
4.01087457,
0.36708415
],
[
4.54972941,
0.59759055,
2.81299809
],
[
1.84003094,
1.65713102,
7.6073959
],
[
3.31531158,
2.03282253,
4.92270398
],
[
1.62130239,
6.83397544,
5.78658806
],
[
4.26545168,
1.52792684,
0.38977757
],
[
6.08763819,
1.45868073,
5.27627409
],
[
4.01327899,
5.02850048,
4.85736735
],
[
7.4839474,
8.39678211,
3.3078965
],
[
7.15518502,
3.85826356,
6.43148545
],
[
7.60149874,
6.1290379,
7.07552387
],
[
1.88256038,
2.03629873,
1.88193688
],
[
2.44233616,
7.76869667,
0.60689163
],
[
5.80594385,
6.18935289,
2.77074613
],
[
4.37414648,
7.64399938,
5.00361673
],
[
0.53804974,
1.7920752,
4.81002105
],
[
8.14964197,
5.63900561,
4.30309073
],
[
1.6673924,
4.31888212,
3.39419284
],
[
4.33688149,
3.40776628,
2.60205918
],
[
0.11815158,
6.43516081,
1.50083622
],
[
2.0361045,
4.02800934,
6.06029666
],
[
6.12680223,
4.06446249,
0.64472958
],
[
8.39510976,
0.7730638,
0.61553606
],
[
7.05121469,
5.37427329,
5.59084056
],
[
7.02501849,
0.75649593,
1.7266922
],
[
7.41362482,
4.63683163,
8.00791397
],
[
5.92490182,
2.65712224,
6.39000545
],
[
3.23838177,
7.31067915,
6.3723111
],
[
3.06518101,
0.47171104,
8.0157682
],
[
5.77286957,
2.32966336,
0.2169633
],
[
5.15125194,
6.27399606,
4.4981999
],
[
0.13964632,
7.48639111,
6.63391876
],
[
1.32171326,
5.05417,
1.38968058
],
[
3.5329767,
6.29249245,
0.66176107
],
[
3.73874934,
4.48902989,
6.48702926
],
[
4.62695333,
0.73917597,
4.54363778
],
[
7.73166323,
0.59205091,
4.95744848
],
[
0.60312209,
2.5605675,
3.14897868
],
[
0.71433943,
7.8455087,
0.49244303
],
[
5.19160093,
7.97694148,
1.56455607
],
[
3.66748939,
1.8304285,
1.97801965
],
[
1.8016674,
2.30935716,
5.89864051
],
[
5.02881573,
4.83744814,
1.72639682
],
[
7.61851863,
6.62540217,
2.97720755
],
[
1.28447229,
5.28407966,
4.94430414
],
[
3.28855793,
3.75409185,
3.98312703
],
[
0.88993617,
2.2789503,
0.5021467
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_9667",
"sait_semiconductors__SiN_raw__SiN_compound__20_4857"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001550466232352310166902
|
10015504662323523101669022459727694189070823999143312447565688146706655477061297301395629606463009031615723315692887723982094279961998646197435310462813266
| 2025-04-17T17:56:16
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -340.070263
|
[
[
-1.6915769,
-0.65031396,
-1.26331664
],
[
0.19753138,
0.45183996,
-0.15724415
],
[
-0.33161568,
1.81225111,
2.27851169
],
[
1.45785586,
1.15678206,
-0.63567584
],
[
1.19491728,
-1.0299227,
-1.09967658
],
[
-0.35689962,
-1.04223684,
0.38879649
],
[
1.60557978,
0.17502517,
0.95663853
],
[
0.35611039,
1.44318046,
-0.37831793
],
[
1.42818814,
-1.98355926,
0.21561017
],
[
0.34788907,
0.30110197,
1.44169457
],
[
-0.34924524,
0.64087337,
-0.1425858
],
[
1.79236839,
-1.88494067,
-1.91092594
],
[
-3.74354107,
-2.84277998,
2.06059162
],
[
-0.05329224,
-1.59670437,
2.5538694
],
[
0.88018732,
0.32439547,
0.47602534
],
[
0.30804263,
-0.02040404,
-0.3545032
],
[
-1.79603637,
-0.12532556,
-0.58070695
],
[
0.30076238,
-0.81682945,
0.52604714
],
[
-2.92499006,
0.57261423,
-0.78525589
],
[
-2.28631348,
0.80133675,
-0.73446371
],
[
-1.58906005,
0.5798719,
0.13273938
],
[
-0.86617879,
0.4731325,
5.34837572
],
[
1.19638798,
0.8478727,
0.56349446
],
[
-1.72127668,
-1.21162691,
0.42416019
],
[
-0.4520325,
-0.11137586,
-2.29768529
],
[
-1.31522453,
-0.34275093,
-0.18577054
],
[
0.66504425,
1.19187579,
-0.64806361
],
[
0.83233072,
2.79869052,
0.47913018
],
[
-2.28953649,
-1.12358991,
-0.05140625
],
[
0.96176445,
-0.49085093,
0.82301561
],
[
2.19070884,
-0.56333607,
0.63157615
],
[
-2.36258836,
0.59049315,
0.85758803
],
[
-1.10651899,
0.1590037,
-8.32310726
],
[
3.50921952,
0.36048012,
1.26350788
],
[
0.86621884,
-1.32774435,
1.13406062
],
[
-0.04648661,
-1.19902656,
-0.2600685
],
[
-0.52151582,
1.68203144,
-1.42187579
],
[
0.14905962,
2.29574291,
1.8205964
],
[
0.07560122,
-1.51835206,
-1.83897791
],
[
0.63700372,
2.04509453,
1.59292257
],
[
-0.09364235,
0.52789893,
-1.72130462
],
[
1.77239641,
-0.39576059,
2.43742355
],
[
-0.13349098,
-2.61705109,
-1.41968006
],
[
1.52218319,
-1.11885055,
-3.26442982
],
[
-0.19568132,
-0.34254529,
0.73843174
],
[
0.55043536,
1.41116313,
0.04964605
],
[
-0.10665468,
1.56718549,
-0.32565861
],
[
1.5353929,
0.14516955,
0.60658041
]
] |
[] | null | null | null | null | null | null | 8.397844
| 2.310729
| null |
CO_4769431861012715666855254
|
4769431861012715666855254752951930985919159659477801948813647558528535598304490681881411862116752969664381971127515472149725679074780429125409150640138155
|
5364091749443243961839718741479135387108599029736028040092138099605523113194235570996712367965970393099322349269084245055085464580524479784614600109536222
|
[
[
9.118955,
0,
0
],
[
0,
9.118955,
0
],
[
0,
0,
9.118955
]
] |
[
[
2.53538008,
6.9317627,
6.42292027
],
[
8.43793867,
4.52271079,
2.07594351
],
[
0.61703108,
7.88043276,
8.69330698
],
[
7.66337081,
4.25907231,
4.80397702
],
[
1.39892311,
5.86036008,
3.54812831
],
[
1.7403501,
5.04257256,
0.56051809
],
[
7.27805283,
4.4172073,
8.8558209
],
[
5.42647984,
2.62683663,
7.89091126
],
[
3.4416449,
8.12347206,
4.01229597
],
[
8.22229846,
8.06053704,
1.63527393
],
[
5.21987122,
6.06366354,
5.1502583
],
[
2.97441801,
3.18629984,
7.88723048
],
[
0.13404645,
5.62719716,
7.5485918
],
[
4.73154425,
1.34033337,
3.48657399
],
[
4.66100995,
0.41241413,
8.92026738
],
[
3.55505844,
3.11703308,
1.56480967
],
[
3.96976736,
6.03067143,
2.2621761
],
[
8.18662693,
0.27091923,
4.375017
],
[
6.83569943,
7.41707969,
8.46122657
],
[
7.86233738,
0.85986238,
8.49434889
],
[
0.59973561,
2.82535911,
8.88062363
],
[
4.41032778,
0.7144321,
6.30755683
],
[
6.35217031,
2.18549171,
1.28189865
],
[
8.11862725,
6.78218567,
4.34787105
],
[
6.94036826,
5.69055848,
5.66113134
],
[
6.93737879,
3.96172243,
1.4258637
],
[
0.92971604,
7.05084312,
7.24288275
],
[
6.21230797,
1.40030509,
8.85708378
],
[
8.87509709,
5.2983815,
3.60674066
],
[
8.71997628,
2.10184289,
7.52299717
],
[
4.09830194,
6.31238732,
6.61707842
],
[
4.85741245,
2.01129459,
2.03745131
],
[
4.39700973,
0.29268034,
4.83529005
],
[
8.03589909,
8.38657835,
9.04351908
],
[
2.12233647,
6.09964319,
1.85997501
],
[
7.43187683,
8.28077084,
3.26689964
],
[
0.94878286,
7.9804801,
1.41251765
],
[
2.03715111,
7.13885745,
4.56301073
],
[
4.60232364,
4.64887691,
1.4738046
],
[
4.78348007,
6.88315776,
3.51770337
],
[
4.03327048,
1.66324532,
7.71186814
],
[
2.14386568,
3.39909002,
0.18528832
],
[
5.21054882,
8.27365623,
7.86730785
],
[
7.37765717,
5.88532906,
8.00199472
],
[
7.34101082,
2.56374906,
5.06192472
],
[
0.01186531,
4.4865316,
0.00367922
],
[
9.10874861,
8.02740022,
5.19044481
],
[
4.42402965,
4.1960462,
8.06968545
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_3888",
"sait_semiconductors__SiN_raw__SiN_compound__12_753"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001502081781588854107674
|
10015020817815888541076744764096688317938101817901258758967506080349965693828634015455153061530608295503941342707940435420106849885695002780441542335126971
| 2025-04-16T20:16:22
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -329.088806
|
[
[
-0.75959969,
-5.5595497,
-1.28358669
],
[
-2.01962875,
-1.40318801,
-0.41687226
],
[
-1.66934605,
-0.11425566,
1.96123751
],
[
-0.14887741,
-0.29360741,
2.60290023
],
[
-0.07614866,
3.07031589,
0.31189288
],
[
0.8545141,
3.41735161,
0.18548777
],
[
-1.94761926,
-0.2636608,
1.94108631
],
[
-3.67302303,
1.28699252,
-0.9663689
],
[
0.33301827,
1.38292864,
-2.33576449
],
[
0.6819812,
-1.82575446,
1.43690727
],
[
-1.10501166,
-0.38252491,
-1.71206569
],
[
2.17867916,
-1.37913128,
0.68471756
],
[
2.62375051,
-2.30700082,
4.86324423
],
[
0.70351715,
-0.53027401,
-1.18944419
],
[
-2.47001107,
-1.00260878,
-3.56708187
],
[
0.08483376,
0.01484477,
3.8585924
],
[
0.59495754,
-3.27845245,
2.15837967
],
[
1.33602817,
0.76825006,
1.45491416
],
[
-0.51618336,
-5.40440785,
1.09732617
],
[
1.21623676,
1.78355938,
-0.9845948
],
[
-1.60081269,
1.86114403,
-3.79211318
],
[
0.69214084,
1.39476387,
-0.19875429
],
[
-1.01625325,
0.13154367,
1.76826211
],
[
3.56784644,
-3.47311958,
-2.08177713
],
[
1.68501778,
-0.89642724,
-0.53999486
],
[
-1.43787289,
-1.5245296,
-0.40718696
],
[
0.8516094,
-0.49660904,
-1.91725689
],
[
3.14217033,
1.82838324,
-0.86035433
],
[
-0.30150412,
3.05421436,
0.20558839
],
[
3.165783,
-0.68079673,
-0.51397545
],
[
3.6934506,
1.43500492,
-0.73130558
],
[
-0.32211492,
0.22745685,
-0.18664747
],
[
-0.14897403,
0.13184606,
-0.10387205
],
[
1.55871671,
4.12548889,
1.17295547
],
[
2.02749372,
-1.05241664,
-0.24364253
],
[
2.36767598,
1.63523151,
-0.80041421
],
[
-1.39996769,
-0.19018134,
0.80590478
],
[
2.09962239,
-1.9747817,
3.57505509
],
[
-2.74872401,
-0.99817678,
-3.22593478
],
[
-0.43392572,
-0.47287887,
1.10811694
],
[
-0.72179361,
3.6288024,
1.52597314
],
[
-2.91920883,
1.52271582,
0.87799536
],
[
-2.88428151,
0.63689991,
-2.04234679
],
[
0.01047949,
0.60200652,
-1.82224254
],
[
0.776638,
0.42906907,
3.19735402
],
[
0.79385889,
2.33780663,
-0.92530588
],
[
-0.39472233,
0.71042502,
-3.54774493
],
[
-6.32333935,
-1.90792634,
-0.41463264
]
] |
[] | null | null | null | null | null | null | 6.617909
| 3.165293
| null |
CO_1459841085793334317574738
|
1459841085793334317574738770901036405670121137403399115467837528950516442677220238102413769478747701258199690256759305860363693278014457744060875466660833
|
3939216877707391234730613761556882566045955837340356140941477858754395888185888382503209181017959688198809209274812821729965212277230943348618149838171873
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
8.25283079,
1.26206889,
0.70889712
],
[
5.00161584,
6.89125279,
5.57588488
],
[
5.19687364,
5.02281094,
3.39711517
],
[
7.72125134,
5.25923222,
2.02030698
],
[
2.75125756,
4.09553802,
1.9668549
],
[
7.03138105,
3.25041683,
0.00696151
],
[
5.8775735,
0.7737098,
4.34196492
],
[
5.51646798,
3.8820896,
6.02456561
],
[
2.57608175,
5.78317143,
4.73940778
],
[
5.81934318,
0.3034491,
1.23384701
],
[
3.26907805,
0.12143687,
8.35824515
],
[
3.04957942,
4.56066508,
6.58722843
],
[
5.79664746,
2.55282645,
2.44158286
],
[
8.12992943,
0.0834462,
3.14271267
],
[
4.2749521,
2.81091692,
0.21498048
],
[
2.06771847,
1.60471416,
1.54571793
],
[
7.11900722,
6.62616373,
7.98117029
],
[
0.8976341,
7.05851966,
1.54908648
],
[
3.80710068,
6.62809652,
1.32795982
],
[
1.42144139,
2.40323024,
7.4326352
],
[
1.57410165,
0.248505,
6.13150275
],
[
6.64111481,
0.37042263,
7.1848425
],
[
1.41474816,
2.7624207,
4.27464146
],
[
7.79273926,
2.82103641,
6.28912875
],
[
2.66036348,
7.68027263,
4.78096933
],
[
8.26543438,
6.58229661,
6.51639452
],
[
7.0657417,
5.09321498,
0.49485094
],
[
2.29088403,
2.63715054,
2.87548603
],
[
0.96320033,
1.79669655,
5.73785559
],
[
4.05188754,
3.24964197,
7.0291273
],
[
2.53195597,
1.6547162,
8.48956706
],
[
1.1284808,
4.81737826,
4.70962842
],
[
6.17814425,
8.05410779,
5.6660007
],
[
4.23004278,
5.01764807,
5.10398004
],
[
1.81911699,
5.6613923,
1.06676891
],
[
6.49138454,
0.79021579,
2.79450749
],
[
1.50068324,
4.42469643,
7.25401839
],
[
2.12939994,
7.59268924,
7.08294508
],
[
5.73006306,
3.25358912,
0.99004244
],
[
4.30449624,
1.71690117,
4.38934727
],
[
7.68894893,
1.71807982,
7.58989372
],
[
4.46233965,
5.0110624,
1.84917776
],
[
4.4223267,
8.03954055,
0.92980671
],
[
8.47483603,
6.54283344,
3.10096252
],
[
7.17010141,
4.15766827,
5.48187007
],
[
7.10548109,
8.16881453,
0.22294696
],
[
6.43649823,
3.83548041,
3.5063894
],
[
1.08189785,
0.30750805,
1.88766043
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_1006",
"sait_semiconductors__SiN_raw__SiN_compound__1_2712"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001693491466717316014135
|
10016934914667173160141357469063939531165215059359793106029108050878951104231002892231238027748225880166039610676723092333261972413355094685175711639572378
| 2025-04-16T16:09:52
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -360.524153
|
[
[
0.00003748,
-0.00010066,
-0.00018908
],
[
-0.00003777,
-0.00004721,
0.00005929
],
[
0.0000631,
-0.00011891,
-0.00009121
],
[
-0.00066384,
-0.00037565,
0.00016783
],
[
0.00004935,
-0.00022868,
0.00003942
],
[
-0.00001744,
4.8e-7,
0.00011022
],
[
-0.00014627,
-0.00009439,
-0.00018002
],
[
-0.00020865,
-0.00004643,
-0.00012075
],
[
0.00003102,
-0.0000988,
0.00003171
],
[
0.00010863,
0.00004204,
0.00005432
],
[
-0.00018441,
0.00001633,
0.00010996
],
[
-0.00000632,
0.00011373,
-0.00000995
],
[
0.00002634,
0.00021046,
-0.00002854
],
[
0.0000826,
0.00012547,
-0.00010469
],
[
0.00003968,
0.00018645,
-0.00006052
],
[
0.0001525,
-0.00041961,
0.00000939
],
[
0.00009468,
-0.00013251,
0.00007737
],
[
-0.0003911,
0.00022348,
0.00003843
],
[
-0.00015138,
0.0001645,
-0.0001273
],
[
-0.00019711,
-0.00050598,
-0.0000464
],
[
-0.00003733,
0.00015189,
0.00017016
],
[
-0.00011256,
-0.00006798,
0.0000308
],
[
0.00011498,
-0.00013701,
-0.00003203
],
[
-0.00033005,
-0.00026408,
-0.00011629
],
[
-0.00017157,
0.00046339,
-0.00009713
],
[
-0.00006869,
0.00031142,
-0.00026734
],
[
-0.00004867,
-0.00002016,
0.00011037
],
[
-0.00001958,
-0.00007995,
0.0000548
],
[
0.00008367,
-0.00017292,
-0.00011598
],
[
-0.00034013,
0.0000031,
-0.00011135
],
[
0.00008189,
0.00000914,
0.00017064
],
[
0.00009865,
-0.00010792,
0.00010798
],
[
0.00035369,
-0.00002822,
-0.00009119
],
[
-0.00002576,
0.00023312,
0.00002757
],
[
-0.00003538,
0.00026483,
0.00027775
],
[
0.0001829,
-0.00008656,
-0.00000796
],
[
-0.00000828,
-0.00009979,
0.00025696
],
[
0.00040195,
0.00019308,
0.00023309
],
[
0.00007146,
0.00007276,
0.00017954
],
[
0.00011382,
-0.00009234,
-0.0002311
],
[
-0.00004718,
-0.00001026,
-0.00000651
],
[
0.00034442,
-0.00009089,
-0.00020015
],
[
-0.00000469,
0.00001161,
-0.00013288
],
[
-0.00010632,
0.00026029,
-0.00020458
],
[
0.00001005,
-0.00002964,
0.00024518
],
[
0.00017358,
0.00025205,
0.00002866
],
[
0.00033354,
0.00002332,
-0.00009864
],
[
0.0003105,
0.00012356,
0.00008018
]
] |
[
[
-4.236673979558297e-7,
4.791793801214354e-7,
-7.961793871159202e-7
],
[
4.791793801214354e-7,
-0.000002174398224747832,
-0.0000021564601275200434
],
[
-7.961793871159202e-7,
-0.0000021564601275200434,
-6.152879696295716e-8
]
] | true
| null | null | null | null | null | 0.000781
| 0.000268
| null |
CO_1333620075220283790543429
|
13336200752202837905434299130340609951681096235017163250662696209915802075237630397781527353714288390169596294549343838577620518411279984543918239071102770
|
5335075566964029634982984951724115688172126005912655080239247982232026883641717276573777206098481031409861439339745405595725113118089381170808392439629875
|
[
[
8.45354123,
-0.14308735,
-0.10852611
],
[
-0.14337568,
8.55108995,
0.10765679
],
[
-0.10770624,
0.10584808,
8.26716358
]
] |
[
[
3.00420738,
7.01488862,
0.0572561
],
[
4.38382389,
6.6554596,
2.67297784
],
[
6.59057734,
5.23707303,
6.29308161
],
[
0.18764111,
2.89317208,
1.70717899
],
[
3.28568402,
7.23210523,
5.26641559
],
[
4.59416104,
0.45113645,
1.1135617
],
[
6.99268658,
8.41051272,
6.24580262
],
[
1.76954582,
7.46593067,
2.69696069
],
[
8.29015382,
3.59879277,
4.49394313
],
[
4.09476488,
2.85259507,
2.59779852
],
[
6.05268083,
3.82358583,
0.66562787
],
[
5.87149825,
6.49993405,
0.2834676
],
[
5.80581032,
2.5226843,
5.28068931
],
[
0.10068591,
6.70081704,
4.85196583
],
[
6.50100994,
2.06783984,
2.48257803
],
[
0.19737901,
7.98267987,
0.37437217
],
[
2.37996017,
5.00715882,
4.04379586
],
[
3.88778583,
4.87243787,
7.21034258
],
[
0.48242363,
0.97452597,
3.86262612
],
[
6.03002874,
4.75047484,
3.55593723
],
[
1.49707897,
5.26986232,
6.59133305
],
[
7.19711395,
7.3124633,
2.51854337
],
[
0.43314215,
5.66020423,
1.10929977
],
[
7.23155804,
1.78132798,
7.63657886
],
[
-0.08422804,
0.69152215,
7.34203451
],
[
5.95176728,
6.48964179,
3.48146904
],
[
2.00156613,
1.79047453,
6.81397689
],
[
4.85690795,
1.2219011,
2.71236115
],
[
2.31814589,
4.00468538,
7.5062951
],
[
4.1409699,
1.29018929,
7.79186874
],
[
7.1633593,
2.50275222,
0.79383549
],
[
8.15901818,
2.30176843,
3.2384319
],
[
5.5305005,
5.07693292,
7.68246619
],
[
2.5869127,
3.52953294,
3.12726658
],
[
6.97506662,
6.82938044,
5.53175456
],
[
2.0347349,
1.64064557,
4.49386192
],
[
6.01201219,
1.29293657,
6.39707408
],
[
5.56847265,
3.66280184,
2.34656392
],
[
6.60824026,
3.95528265,
5.03610275
],
[
2.95342351,
6.5798455,
3.65488641
],
[
7.50735535,
6.68099355,
0.94457891
],
[
2.92636219,
6.27469824,
6.71646386
],
[
0.89345227,
5.11136704,
4.98741076
],
[
3.99838678,
0.38089493,
4.9093784
],
[
4.46927552,
7.27487059,
1.04862943
],
[
1.30377186,
4.14152604,
1.29610441
],
[
0.23697718,
7.83371167,
3.51973603
],
[
1.51953326,
7.06164863,
0.99085373
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_12375",
"sait_semiconductors__SiN_raw__SiN_compound__32_75"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001633577153133046194890
|
1001633577153133046194890684348598655118115524219117347349472122001213267462965283402933671797052495902171394005843498328364420507037935075027740070345013
| 2025-04-16T21:56:50
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -332.685665
|
[
[
1.58494578,
0.93535584,
1.46726448
],
[
-0.59364032,
0.01804016,
1.06662244
],
[
1.08397585,
-1.30573842,
-0.45968228
],
[
-5.77815846,
-3.73318689,
-1.68127438
],
[
0.28580545,
-2.57803261,
-0.63120108
],
[
-0.20840544,
-1.87862061,
2.6382423
],
[
-2.25308117,
-0.20979843,
-4.04447197
],
[
1.11964735,
1.19874768,
1.30719399
],
[
-2.16262854,
-3.17537244,
0.683736
],
[
-5.70499692,
-1.00229556,
2.2534236
],
[
3.31372916,
3.43017062,
-6.28412479
],
[
6.21713707,
-4.40220259,
-5.29204075
],
[
-0.91964207,
-2.0701647,
-0.24401739
],
[
-1.58825739,
2.86417172,
-1.69762789
],
[
1.05309246,
-2.48415786,
-1.51077208
],
[
-2.19809432,
-1.81673907,
1.68757296
],
[
0.36642097,
2.8534601,
2.36795356
],
[
-2.233076,
2.5534005,
-0.88910985
],
[
0.60606946,
-0.11235951,
2.67611361
],
[
-1.67826239,
-1.22163892,
-0.52559088
],
[
5.64223416,
-0.79755683,
7.13449528
],
[
0.01556762,
0.43315584,
1.64570544
],
[
1.19882395,
-5.91546597,
-0.87879549
],
[
-1.69229525,
-2.5873238,
-2.89927984
],
[
5.99641109,
2.45064508,
7.00098783
],
[
1.60803883,
-0.15219285,
3.02399672
],
[
-1.86013741,
1.21870503,
-0.74594449
],
[
2.76012976,
2.80504597,
-1.99422181
],
[
0.39795007,
0.09527,
1.1062486
],
[
0.74505875,
1.21235647,
-0.79710187
],
[
2.70990886,
3.54546867,
4.49264384
],
[
1.09353407,
4.06460758,
2.50394277
],
[
-2.46209535,
-3.38925177,
1.96667398
],
[
1.6080379,
-3.40310807,
-2.82577827
],
[
1.36314166,
-2.0530821,
-5.51617792
],
[
-1.1971814,
0.63335317,
-1.04363237
],
[
-1.24674932,
4.87383271,
1.82372872
],
[
1.73991745,
0.28375202,
3.48329393
],
[
2.18479702,
1.27360926,
-1.6085719
],
[
1.71612246,
1.46115875,
1.8994952
],
[
-3.63933604,
2.38828403,
-2.48318442
],
[
-0.04065498,
-2.86398682,
-4.22371857
],
[
-4.34120555,
-1.65774899,
-5.35837363
],
[
-0.93013064,
0.34582014,
0.8673939
],
[
-7.36095296,
2.12596611,
2.4373492
],
[
1.02632707,
3.12198945,
1.95543813
],
[
0.50788229,
0.68064852,
0.87857078
],
[
2.13931161,
1.94629772,
-4.74018957
]
] |
[] | null | null | null | null | null | null | 9.538157
| 4.192124
| null |
CO_1033486272608884289331612
|
10334862726088842893316122096235509721905404195727303852443137061572506080861718521649717968700863745959738532717551603335801001505784142010158953142155295
|
6797423036379420383045431832871712635640669158870713789503373336605560003522737124316907619317233796798136184527071314030104451958267078240272831579689019
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
5.8584773,
1.95252484,
1.19127043
],
[
7.3741377,
1.61344091,
3.44540669
],
[
1.21957661,
0.51361221,
7.57250822
],
[
3.70915364,
6.59541666,
1.31562639
],
[
6.37842514,
2.29432912,
6.26271131
],
[
7.55321643,
4.07958487,
1.88262149
],
[
1.30780779,
3.5435523,
6.93761594
],
[
4.58446172,
2.05464555,
3.82642281
],
[
3.09455607,
7.56818601,
5.81758884
],
[
7.37328001,
6.19942661,
3.74511275
],
[
0.11353483,
7.47041265,
1.72050427
],
[
0.40596968,
1.92096797,
1.40265958
],
[
0.10886277,
6.6403616,
6.80426051
],
[
3.14132182,
1.7704118,
6.2367297
],
[
1.2843315,
5.72831844,
2.96134585
],
[
3.44471893,
3.39735201,
1.01894408
],
[
5.59139554,
8.31935886,
4.93767441
],
[
7.36869087,
8.5107884,
8.34425378
],
[
2.92010295,
4.51716042,
4.40218659
],
[
0.85601544,
8.26976103,
4.49898004
],
[
5.05894254,
0.19861077,
7.41256762
],
[
1.54310667,
2.47485503,
3.45359628
],
[
3.30563551,
0.97564003,
2.00147147
],
[
1.56453238,
5.1465463,
0.09606359
],
[
2.05028942,
3.51196347,
8.33744754
],
[
0.35797039,
1.38093857,
4.28234732
],
[
5.68290127,
5.26105004,
7.37612274
],
[
7.11322385,
4.37110603,
3.95082684
],
[
6.77278827,
7.40396487,
7.13191506
],
[
7.07705406,
5.08139963,
0.62589451
],
[
1.86459246,
6.10951661,
1.32058174
],
[
0.85416821,
4.0503524,
3.3784554
],
[
0.37772376,
0.36979614,
0.4976445
],
[
5.5913571,
6.89698861,
4.21596286
],
[
1.25153411,
1.91418032,
6.67456621
],
[
3.90073591,
5.71149235,
5.55658661
],
[
0.22117311,
4.80580928,
7.33510465
],
[
0.20747038,
7.02175638,
3.25382212
],
[
1.28088863,
7.69015374,
6.21292232
],
[
5.998242,
1.35533365,
4.52420955
],
[
2.15383192,
2.03767697,
1.96266307
],
[
6.10105976,
1.29345319,
8.2153535
],
[
4.04908205,
0.36032189,
6.31539305
],
[
5.81468995,
3.77659888,
5.6896141
],
[
7.52089689,
2.34588181,
1.86567225
],
[
4.45413088,
7.75045092,
2.00282517
],
[
3.5679496,
2.99893453,
4.95373135
],
[
4.40458232,
2.18269393,
2.19439261
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_7569",
"sait_semiconductors__SiN_raw__SiN_compound__19_1167"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001674690443199003568704
|
10016746904431990035687042721311876578348899447049586535865013598309281419506206279137679738340504135019072436950645050698433613451236028769962989736066138
| 2025-04-16T21:13:01
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -354.760777
|
[
[
-0.89147705,
0.95461588,
0.27441599
],
[
0.51228563,
-1.90537275,
-0.61672099
],
[
1.17289324,
-1.04928172,
1.27116637
],
[
0.13563039,
0.88192449,
-0.42084264
],
[
0.51464949,
1.65353327,
-0.20880977
],
[
0.78774789,
0.06021636,
-0.19868131
],
[
-0.95494237,
-1.40442434,
0.68509413
],
[
-1.5793932,
0.10434006,
1.59280165
],
[
0.36636908,
-1.24504707,
-0.67108758
],
[
0.21732368,
0.78529154,
-1.20142914
],
[
0.11826614,
1.47461995,
0.3294884
],
[
0.38537477,
-0.66602455,
2.16619835
],
[
-0.39441748,
-0.05077169,
-0.14536175
],
[
-0.99217978,
0.67677273,
0.65151324
],
[
-0.15719872,
-1.20488348,
0.12173513
],
[
1.36273566,
-0.08680993,
-1.0805656
],
[
0.44301989,
-0.20411199,
0.57943226
],
[
1.12917008,
0.98127434,
0.90170906
],
[
0.14186801,
-0.14835501,
0.01727623
],
[
-2.11009576,
-2.87694822,
-0.34150401
],
[
0.12075008,
-0.98043386,
0.93108177
],
[
0.2405119,
0.24445076,
-0.42110984
],
[
-0.18300389,
-0.83775733,
-0.80331052
],
[
-0.60530295,
-0.74441102,
1.64730734
],
[
-1.24821694,
-1.41694035,
1.0852601
],
[
0.47632791,
-0.01568736,
-0.65439328
],
[
0.19160187,
1.90014127,
-0.56860733
],
[
-0.00787346,
0.14449271,
0.56168328
],
[
0.79218821,
0.4795025,
-1.25363876
],
[
-0.57119283,
-0.09336903,
0.47116599
],
[
2.32150909,
1.9522988,
0.62455366
],
[
0.67509619,
1.83155425,
-0.37341681
],
[
-1.66207696,
-0.09236401,
0.18830892
],
[
-0.52909857,
0.31772501,
0.54955964
],
[
-0.81615755,
-1.48987606,
-0.1333068
],
[
1.15012696,
-0.05363227,
-0.81198084
],
[
-0.16564731,
-0.11826825,
-0.00444363
],
[
-0.64989795,
-0.53163357,
-1.79166063
],
[
-0.39378087,
-0.45573646,
-0.63632893
],
[
0.08140573,
0.70870955,
0.1257222
],
[
-0.51920121,
1.75343938,
-0.17169399
],
[
0.87275517,
-0.12448355,
-1.19104435
],
[
0.69546187,
-0.25114609,
0.88064728
],
[
0.3603925,
-0.93284739,
0.52297313
],
[
0.31059308,
0.37305688,
-0.07649849
],
[
-0.25108948,
0.4893562,
-1.43725506
],
[
-1.70876639,
-0.45901579,
0.60030133
],
[
0.81346736,
1.69178314,
-1.5844211
]
] |
[] | null | null | null | null | null | null | 3.584126
| 1.46045
| null |
CO_6585787610058420516082844
|
6585787610058420516082844972371500571746253912553571186393910936714660993283444073756042182193596643071466327735186490715805750384322236093830963948913056
|
5211172331819173169964198804999043781269517203202121210858066954113559247519297890998614713456966373274642720921523776707325709085808700092470304824410929
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
4.60691464,
2.94848046,
4.87549251
],
[
3.95624111,
0.9690437,
2.77818439
],
[
6.42203369,
3.23860361,
6.99028592
],
[
8.28647991,
5.77486296,
2.18241422
],
[
2.66485844,
4.29582761,
8.26478361
],
[
2.09813129,
4.68312984,
5.44017675
],
[
1.64989134,
1.90739658,
1.103287
],
[
4.76038853,
5.49925685,
5.81067744
],
[
2.3920002,
1.75068,
6.90771889
],
[
0.22110578,
0.27741243,
6.45881939
],
[
2.77084781,
6.60640261,
1.94283787
],
[
7.21966046,
4.28569747,
4.52206966
],
[
8.24043072,
2.87500835,
2.73418568
],
[
5.61083298,
7.18083715,
3.41119782
],
[
2.08264083,
2.10397569,
4.22530766
],
[
4.19250353,
0.00180283,
5.42531516
],
[
7.01466975,
1.2802959,
0.61415492
],
[
0.45333566,
6.88130588,
0.12696535
],
[
4.80931548,
0.85298795,
8.07990165
],
[
6.51090584,
1.29330805,
4.03439576
],
[
2.91560986,
3.79339037,
2.64087942
],
[
2.72984506,
7.21727871,
7.18539569
],
[
0.14155866,
6.41674845,
6.01428863
],
[
0.08864025,
0.00987421,
2.33526453
],
[
7.53245129,
6.01381556,
0.422667
],
[
5.96003017,
8.27128006,
0.48134355
],
[
5.78351327,
2.27430755,
8.42921824
],
[
4.33739845,
7.75197046,
2.19617225
],
[
7.13768659,
8.15627162,
3.48660093
],
[
5.65907984,
4.51277881,
1.0874968
],
[
7.70681612,
2.37664064,
4.3273959
],
[
1.69487762,
2.73603453,
8.1413069
],
[
1.15327157,
1.58839285,
5.62180913
],
[
0.3266888,
4.7530776,
5.66406748
],
[
0.98947869,
7.07550597,
1.78530246
],
[
0.9761189,
7.4005756,
7.17542731
],
[
8.08437854,
3.84770841,
7.62064804
],
[
5.740252,
4.04478276,
5.68641309
],
[
8.46599822,
1.59334896,
1.60688268
],
[
2.99150215,
3.56893572,
4.3910093
],
[
2.61422957,
1.99118972,
2.54583605
],
[
3.241563,
4.9407175,
1.42645085
],
[
7.58234118,
7.69041112,
5.57518493
],
[
3.05349895,
5.50731383,
6.74044291
],
[
4.77102984,
1.2801217,
4.31713963
],
[
7.40993753,
4.41215199,
2.75796144
],
[
3.60473862,
0.41510542,
6.9547958
],
[
5.25775316,
7.06408154,
5.29053026
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_10044",
"sait_semiconductors__SiN_raw__SiN_compound__21_4881"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001881045873002278510706
|
10018810458730022785107064024536253403152453914982328043584552302124165710039866813523658195323508643547787053966233925178256367184544712886943425867300599
| 2025-04-16T20:03:29
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -224.308909
|
[
[
-2.5891928,
1.77238208,
-1.51784994
],
[
-0.10900745,
-2.45328883,
4.06069386
],
[
0.56045275,
-1.20434898,
1.98357063
],
[
-4.28219876,
1.61159789,
-1.15989672
],
[
5.14023447,
1.83157007,
0.9803132
],
[
-0.34176164,
1.71055079,
-2.81750106
],
[
-1.12783054,
0.40119845,
1.61035877
],
[
-0.26892398,
-1.14038647,
1.62431329
],
[
-1.83580419,
-0.75982793,
0.07504582
],
[
-1.68364884,
4.27579725,
2.08908736
],
[
2.00163399,
-4.14513642,
0.31129723
],
[
-0.26895983,
-4.31140762,
1.51067324
],
[
4.29825533,
-1.3272198,
0.21499488
],
[
0.63707105,
0.16080232,
0.58222235
],
[
-4.3488549,
-0.24807682,
0.10880971
],
[
-0.41057466,
0.3288159,
-1.26971195
],
[
-1.20480896,
-0.42815493,
-0.36699558
],
[
-0.15658274,
1.2867966,
2.67144805
],
[
-0.19164316,
-1.16702247,
-0.59174463
],
[
0.87393588,
3.03216578,
-3.47172721
],
[
-1.99417896,
1.15981219,
1.52236713
],
[
2.99713284,
-2.40818444,
-3.47703904
],
[
1.41664429,
-0.08446259,
0.64775539
],
[
1.20760318,
0.03888657,
-1.52786293
],
[
2.74900578,
1.95549127,
-0.0897178
],
[
-0.38232012,
-1.04079457,
-1.49671239
],
[
1.18624175,
2.13806083,
-0.03368979
],
[
-1.87446863,
-0.98681231,
-2.17198899
]
] |
[] | null | null | null | null | null | null | 5.544157
| 3.143965
| null |
CO_1076247255265353665798148
|
10762472552653536657981488887586052624503320125455005548179864747447896551220430799097930432821950112142335283147888815753710471939907952220510934063641049
|
10637643499002498077871421907229521440707613652538309572148457878518919084543940965215802393568701511816283176482813714849045645002015164012512320725037397
|
[
[
7.660308,
0,
0
],
[
-3.830154,
6.634021,
0
],
[
0,
0,
5.85017
]
] |
[
[
-1.43363522,
5.36976673,
2.26812319
],
[
-1.47505481,
5.48686171,
5.14634757
],
[
2.19154077,
1.55853433,
0.69576048
],
[
2.38992456,
1.36195867,
3.74349208
],
[
3.89023307,
3.84190041,
0.71818986
],
[
3.98889538,
3.8517104,
3.76273258
],
[
-0.12093007,
2.73398461,
2.03422053
],
[
-0.20503588,
2.80477611,
5.0291923
],
[
1.64259992,
5.17668832,
2.17184238
],
[
1.5976215,
5.03133109,
5.09015271
],
[
5.21511486,
1.27328357,
0.7055859
],
[
5.40106753,
1.3410164,
3.62159688
],
[
-0.07944532,
4.48410708,
2.0597323
],
[
-0.0419303,
4.50203307,
5.03523734
],
[
3.88046342,
2.18994944,
0.77112273
],
[
3.88574271,
2.12409796,
3.88301752
],
[
4.7890252,
4.36965337,
2.23746158
],
[
4.88514671,
4.26615275,
5.09917402
],
[
-1.47640333,
6.45668632,
0.79008757
],
[
-1.63560782,
6.28586532,
3.76187852
],
[
2.40580954,
4.53174731,
0.67518111
],
[
2.37366394,
4.72370238,
3.70818384
],
[
1.39836502,
1.95462579,
2.19813656
],
[
1.33744822,
1.98101652,
5.13944981
],
[
-1.08043619,
2.23810441,
0.67952264
],
[
-0.96097675,
2.41013625,
3.57845158
],
[
5.15437639,
0.2244485,
2.21154936
],
[
5.60255397,
0.27430476,
5.20141522
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_15853",
"sait_semiconductors__SiN_raw__SiN_compound__51_1257"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001879123409284288196154
|
10018791234092842881961542724033714335124799066641553385748216768692944544243415008230407158653283186221970125203469287582885715668750064783566620499841983
| 2025-04-16T17:34:29
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -338.019455
|
[
[
1.36184077,
-0.15592264,
-0.99856548
],
[
1.12198407,
1.04195321,
1.10986984
],
[
0.44937344,
-1.03932035,
-1.14687392
],
[
3.14926761,
-2.30932875,
-1.18289833
],
[
-1.23306587,
0.47850249,
1.44298117
],
[
-0.96129546,
-0.68968011,
0.18648258
],
[
0.26167354,
0.41047444,
0.1390999
],
[
-2.11422584,
0.86738532,
1.58359861
],
[
0.12448092,
-0.46765911,
1.01558458
],
[
0.17454235,
0.03147802,
2.51472245
],
[
-1.69659087,
1.90821877,
0.51551168
],
[
-1.47455786,
0.45527589,
0.22396096
],
[
2.68953751,
-0.16459404,
0.50413084
],
[
-1.14524137,
2.24549214,
-2.17767539
],
[
1.07202436,
-1.8432619,
1.93800349
],
[
0.8110592,
-0.10626656,
1.19655873
],
[
-0.50479256,
0.52450556,
-2.48010933
],
[
-0.48816153,
0.82696027,
-0.28201663
],
[
-1.04632027,
0.4698906,
-0.15274674
],
[
0.36342748,
0.06856243,
0.82950514
],
[
-0.93895537,
-2.70225723,
-1.41345492
],
[
0.37738764,
0.12684865,
-1.7367412
],
[
-0.31587083,
-0.97577976,
0.71148667
],
[
1.38770008,
0.65991969,
-1.4386939
],
[
-2.06841096,
-0.19085753,
2.02751989
],
[
0.13502118,
-1.99479416,
-1.64686987
],
[
-1.84088975,
0.08421402,
1.51412507
],
[
0.0675258,
-1.06853832,
1.27566259
],
[
-0.26049601,
0.69406603,
-1.37178123
],
[
-1.05787953,
0.33529668,
1.0514938
],
[
-0.70540571,
-0.01220236,
-1.06545231
],
[
1.2448227,
0.14476974,
-1.19489566
],
[
-0.16473969,
0.71670685,
0.33870335
],
[
0.28362051,
1.23888612,
-0.07951037
],
[
-2.50892811,
2.97834125,
0.28270366
],
[
-0.27307162,
-0.92093779,
-1.48599666
],
[
-1.85622508,
-0.60097915,
-2.075717
],
[
1.61560676,
-1.91859256,
-0.44008828
],
[
0.29082242,
-2.16791386,
-0.08925436
],
[
-0.23963042,
-0.64220904,
2.27952858
],
[
0.82394926,
0.26433949,
-1.25572839
],
[
2.63232716,
0.78428713,
0.1278935
],
[
1.71579763,
-0.29084578,
-0.91772678
],
[
-0.72973386,
2.85935953,
-0.25381086
],
[
1.05021676,
0.83702279,
-0.66443225
],
[
-0.26757662,
2.11360946,
0.81042944
],
[
0.6269085,
-1.15677246,
0.18302302
],
[
0.05875763,
-1.74554667,
1.74947279
]
] |
[] | null | null | null | null | null | null | 4.080458
| 2.042838
| null |
CO_2017949313045331695452265
|
201794931304533169545226565137939955416276792062234638963165349303071566335379496690824484110175249647607709273144920247279672069220898967336989852272758
|
3535069671468811522292750422257515999744611600211297688502069793700113215406834830178900689264058166527756989064089347864109237242351161806286342219268311
|
[
[
9.118955,
0,
0
],
[
0,
9.118955,
0
],
[
0,
0,
9.118955
]
] |
[
[
9.07485601,
8.00935308,
3.56632664
],
[
6.09573052,
5.61853479,
8.09781798
],
[
7.30677243,
0.35111542,
6.31644188
],
[
5.25068034,
5.29202978,
1.83012594
],
[
8.51633406,
7.09937156,
0.46361597
],
[
0.02476334,
6.08454111,
6.95073788
],
[
4.52564964,
5.32818006,
5.90673434
],
[
3.90733616,
3.75074146,
3.58273994
],
[
1.10984367,
0.42859736,
1.12892253
],
[
5.62453415,
1.1182642,
7.98664168
],
[
3.03266998,
7.06542196,
2.08355291
],
[
1.48094528,
3.84914373,
4.97314759
],
[
6.65455458,
6.95160308,
5.29742009
],
[
3.09172233,
1.90759073,
0.4114467
],
[
1.82131976,
1.40551092,
6.24278835
],
[
1.01117621,
3.65249693,
7.88281992
],
[
2.10050304,
7.72678621,
8.29183304
],
[
5.56980282,
1.57993327,
1.87828515
],
[
4.33663769,
8.39606398,
6.03806462
],
[
5.54853504,
2.25502647,
5.19300851
],
[
7.77468452,
4.31848851,
5.85896661
],
[
1.54385358,
3.82723891,
1.90189065
],
[
3.71262176,
3.47506788,
7.0269624
],
[
5.93661506,
7.72664541,
1.86411693
],
[
4.72474689,
6.75528894,
2.53806452
],
[
4.31823755,
5.18229593,
7.78519922
],
[
7.6921867,
8.37465167,
4.59234231
],
[
4.32605551,
3.65162799,
5.34932418
],
[
6.63579197,
6.31214904,
0.79046394
],
[
7.19574715,
2.93588522,
4.65050628
],
[
1.84590702,
7.19047138,
3.79432824
],
[
2.36276538,
2.56460205,
7.68735183
],
[
1.86609867,
1.90964934,
1.73529127
],
[
5.52531326,
0.60293044,
6.29475928
],
[
0.80029344,
6.49650148,
8.47898008
],
[
4.68501861,
1.16296605,
0.42241909
],
[
7.53902647,
0.92098619,
8.08998415
],
[
8.70911077,
8.70656421,
1.74705718
],
[
1.76487462,
4.71522734,
0.26040991
],
[
2.79447458,
8.55775463,
0.50979928
],
[
0.98204033,
2.12619971,
4.83826019
],
[
0.28041954,
4.40268601,
6.37441445
],
[
2.40096468,
8.66391559,
6.43890808
],
[
4.99046576,
6.70016203,
5.03400394
],
[
5.40151095,
3.54576996,
2.75357187
],
[
7.24884655,
5.76662497,
6.57971186
],
[
6.53668954,
0.23259992,
2.44690023
],
[
2.19683824,
4.65110987,
3.36363434
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_3991",
"sait_semiconductors__SiN_raw__SiN_compound__12_6"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001757023193150692386730
|
1001757023193150692386730069068100178162356016152412693139037956299427150731845281222475961113768219684066139131347899264864951569496138543546085578248605
| 2025-04-16T21:17:28
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -336.093495
|
[
[
-2.05464661,
1.92567413,
2.5364245
],
[
2.25880091,
0.28996247,
-2.14029689
],
[
-2.68588855,
1.65877767,
1.43874325
],
[
2.78693953,
4.6500841,
-0.09718853
],
[
1.0016901,
-5.86121966,
-0.02650237
],
[
0.16550954,
-0.16657315,
-2.20276596
],
[
1.14805348,
-0.88161128,
-0.23163639
],
[
-1.67662929,
-1.043061,
-0.0326195
],
[
1.99586362,
-3.67718733,
-1.91330231
],
[
-6.54593302,
-1.33965716,
0.21244057
],
[
2.22803959,
-7.0860841,
4.28011945
],
[
9.35850939,
-2.16699955,
-4.97077582
],
[
1.3032242,
-2.42565601,
1.97616476
],
[
-2.05641465,
-3.21710779,
1.90324224
],
[
0.97082032,
1.3310806,
-2.58916777
],
[
2.54707341,
-2.40617155,
0.08045448
],
[
-1.6335282,
-0.45968596,
0.72594443
],
[
4.8157258,
2.47155019,
1.73055385
],
[
10.15296383,
1.59258924,
5.43845546
],
[
1.11999071,
-1.12968007,
-1.54258521
],
[
-4.13482031,
1.36977138,
-1.41559309
],
[
0.64905554,
-0.16927196,
-0.31295461
],
[
-3.94365222,
-1.17415483,
0.02003636
],
[
1.70468984,
1.73942092,
1.86057993
],
[
-0.77948283,
-0.47366782,
-0.04907225
],
[
-2.18477368,
-0.87232202,
0.35444028
],
[
-0.34489245,
2.28192435,
0.04846554
],
[
-0.78821807,
-0.35393714,
0.10695474
],
[
0.4230555,
-5.100983,
-1.23725111
],
[
-0.9657627,
-0.45529546,
1.3087411
],
[
-3.08829122,
-0.87697572,
1.12903984
],
[
-9.00246225,
-0.43040952,
-7.18219712
],
[
-2.44190032,
3.60594181,
-2.87547772
],
[
2.54225644,
-0.89355512,
-0.06745023
],
[
0.91438954,
0.67852956,
1.21348668
],
[
-0.4257915,
-2.42467976,
0.4883701
],
[
-1.12128174,
-0.61215867,
-3.92694813
],
[
4.90446807,
2.71899382,
-0.48776677
],
[
-3.72975998,
1.13238046,
0.88959403
],
[
-2.01133755,
2.32583795,
0.11043789
],
[
0.03501945,
0.71045446,
0.14964874
],
[
1.71428473,
-1.10395144,
3.40396682
],
[
1.5147529,
6.1843832,
2.09252491
],
[
-0.55879603,
5.82426782,
-2.81762962
],
[
-7.65024017,
4.72691296,
3.09480561
],
[
-0.01051517,
-5.02430878,
0.16604027
],
[
1.76694162,
0.31762964,
-1.79409397
],
[
1.81191211,
4.29105935,
1.14475276
]
] |
[] | null | null | null | null | null | null | 11.627373
| 4.233812
| null |
CO_2661408832908102270417038
|
2661408832908102270417038589624131991732661210742908288597285482306253586811915684499531024077740872170467804192003558182870532405850961831970840264168754
|
7915253663858092524641743183315063801748786673145924197227960567001755249624089684814214981537724019806697291636995672745407695086322660895322618798931194
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
6.15343256,
1.99894331,
0.44674922
],
[
7.59710349,
1.83014974,
3.49824737
],
[
1.64761279,
0.4250415,
6.95113254
],
[
3.3725026,
6.60273108,
1.708877
],
[
6.3977552,
2.61257964,
6.01251206
],
[
7.31588019,
4.06634815,
2.03825794
],
[
0.7416542,
3.58139733,
6.88080886
],
[
5.1479755,
2.56671232,
3.29191345
],
[
2.88004798,
7.51312132,
5.42666306
],
[
7.20920571,
6.55120114,
3.4702278
],
[
0.48665956,
7.87416276,
1.04998892
],
[
0.1392127,
1.62529164,
0.97069295
],
[
8.50291891,
6.69144846,
6.20453732
],
[
3.50470274,
1.90129668,
5.49019763
],
[
1.04907643,
5.8082535,
2.78056316
],
[
3.43747243,
3.89819257,
1.21453221
],
[
5.68344432,
8.43425343,
4.73514326
],
[
7.30435195,
0.31303798,
7.34050222
],
[
2.49703259,
4.69338748,
4.72873502
],
[
0.5913479,
8.42795897,
4.16805434
],
[
5.022502,
0.04967087,
7.23195265
],
[
1.66705432,
2.77722826,
3.06516533
],
[
3.5393719,
1.23008633,
1.27798624
],
[
1.70559324,
5.38516593,
8.28509153
],
[
2.55129907,
3.88316121,
8.28896129
],
[
0.7739382,
1.62302357,
4.04307701
],
[
5.65217065,
5.19331231,
7.14499463
],
[
7.48775656,
4.77004985,
3.68458317
],
[
6.38147224,
7.62752731,
6.85580604
],
[
7.13147019,
5.02367766,
0.48113322
],
[
1.85591752,
6.44115052,
1.13736479
],
[
1.31817118,
4.44151485,
3.85196884
],
[
0.37123225,
0.22033161,
8.22739001
],
[
5.33601535,
7.21426341,
3.50066994
],
[
1.37657315,
2.10278708,
6.18690296
],
[
3.77140048,
6.05903381,
5.00183742
],
[
0.29284426,
5.27579275,
7.41280131
],
[
8.5030453,
7.18615504,
2.79403765
],
[
1.25642187,
7.71068809,
5.63659155
],
[
6.23981071,
1.46868551,
4.31306397
],
[
1.90871729,
2.22472754,
1.33497878
],
[
6.02178791,
1.52636708,
7.2581999
],
[
4.08279636,
0.03849512,
5.72140866
],
[
5.68900186,
3.78632071,
5.2133983
],
[
7.57151656,
2.29928216,
1.75229303
],
[
4.0310128,
8.25911742,
1.7880776
],
[
3.57303499,
3.23585974,
4.54629591
],
[
4.67920273,
2.40564387,
1.45318882
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_7655",
"sait_semiconductors__SiN_raw__SiN_compound__19_1152"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001776124271280564197498
|
10017761242712805641974983983389758059056117001421442633592241779390378221332668988145459457005986842760803132238882072315724499322734546457742400509207098
| 2025-04-16T20:09:21
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -75.897696
|
[
[
-1.02847334,
-1.34819544,
1.28919979
],
[
-1.68611691,
-1.86894537,
1.40845317
],
[
0.38447584,
1.92230251,
0.49390187
],
[
-0.76193185,
0.46528476,
-1.4612991
],
[
0.41084654,
0.14911693,
0.82198677
],
[
-0.00431242,
-0.31434559,
-0.25726906
],
[
1.61888353,
1.22228032,
-1.4992506
],
[
-0.31410119,
0.36076707,
-0.1644126
],
[
-0.33957458,
0.77204606,
-0.65046834
],
[
1.07473053,
0.58429459,
0.12642544
],
[
-0.52178873,
1.04155057,
0.6405268
],
[
-0.22487892,
-0.71411187,
-0.85183591
],
[
0.36860038,
-1.05132533,
-1.3645009
],
[
0.49591944,
-0.67461708,
-0.14080769
],
[
0.30152252,
-0.82766185,
1.33081873
],
[
0.2261966,
0.28141456,
0.27836173
]
] |
[] | null | null | null | null | null | null | 2.884387
| 1.408427
| null |
CO_4129382670461738232265511
|
412938267046173823226551158471067542457881748373085706945027670888083717623385890960138990422200561375782936065737018625152735854886548402870334705514883
|
11545679823958639157215096179973251976896251534105712646448897417860381775345717881384951623852595665934573289001013505237244171283373490924632272261714483
|
[
[
6.634,
0,
0
],
[
0,
6.634,
0
],
[
0,
0,
6.634
]
] |
[
[
0.56265349,
3.27845633,
1.98093124
],
[
3.94114516,
0.54416791,
6.26791067
],
[
1.40474054,
5.32461385,
2.31094335
],
[
2.96834648,
6.05662421,
4.41889579
],
[
6.35175594,
0.49745135,
0.52688601
],
[
4.27125022,
0.11630112,
2.37437136
],
[
5.15397085,
2.2577804,
5.81509028
],
[
4.00997855,
2.65408594,
3.5693423
],
[
0.9726802,
3.08919454,
6.395555
],
[
6.08670455,
1.22180859,
3.4820317
],
[
4.82371839,
3.68266555,
0.92342129
],
[
0.03494824,
5.30064004,
5.78945856
],
[
1.75120597,
1.59177403,
4.87961568
],
[
2.25335121,
1.54807176,
1.64675457
],
[
2.94213342,
4.4524087,
5.96746351
],
[
5.54341677,
4.82195561,
3.35732868
]
] |
[
true,
true,
true
] |
Si16
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 16
| 1
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_21301",
"sait_semiconductors__SiN_raw__Si_Only__100_210"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001921140413100455053409
|
10019211404131004550534098160554502818493764781460406039143937798173727056615289841559575866549244506032312307031919114468342156585809460910415684328907156
| 2025-04-16T21:14:40
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -1,004.098546
|
[
[
-0.07961935,
0.11902607,
0.35452009
],
[
0.75508415,
-0.00107334,
-0.4141715
],
[
0.62745333,
0.18821945,
0.08678366
],
[
-1.29740831,
0.08873635,
0.21582501
],
[
-1.87313629,
0.05755272,
0.46053604
],
[
-0.19830135,
0.23511505,
-0.16312119
],
[
-0.52574512,
0.1766275,
0.59795756
],
[
-0.16605908,
0.127357,
-0.00124583
],
[
0.07191756,
-1.95771567,
-0.16835114
],
[
1.83093677,
-0.28100051,
-0.75156921
],
[
0.08807037,
0.55019022,
-0.64724813
],
[
0.92534607,
-2.46871405,
0.3551669
],
[
0.26507074,
-0.35302857,
0.15783036
],
[
0.46546421,
1.625582,
0.23286289
],
[
0.58033418,
-0.43501462,
-0.81981751
],
[
0.10495248,
0.14704414,
-0.50073405
],
[
0.00252105,
0.55308339,
0.11418762
],
[
0.36436113,
-1.55485283,
0.32959933
],
[
0.42384383,
-2.4621004,
1.96005285
],
[
-0.80897677,
0.66733471,
-0.04477864
],
[
0.4441922,
-0.09881491,
-0.25853465
],
[
-1.13332163,
0.99916219,
0.43623102
],
[
-0.13783316,
-0.5465348,
0.00276613
],
[
-0.62792761,
2.70992448,
1.38238375
],
[
0.2393439,
-0.34701845,
-1.17161651
],
[
-0.32740693,
-1.11458682,
0.46674658
],
[
0.0032156,
-0.16352719,
3.80248722
],
[
-0.00851526,
0.8578786,
-0.83944149
],
[
0.2875783,
-0.01799123,
-0.02144216
],
[
0.24895881,
1.42393436,
-0.64862124
],
[
-0.9301112,
0.53896831,
0.85407822
],
[
-0.26266384,
0.96129117,
0.00377688
],
[
-0.33859947,
0.01909334,
0.76548252
],
[
-0.18573887,
-0.47506973,
-0.32801317
],
[
0.46025052,
-0.56676047,
-0.59547837
],
[
-0.54008171,
-0.38412971,
-0.50153511
],
[
0.98516929,
-0.41984138,
-0.48309071
],
[
-1.14556517,
-1.12356686,
0.01651666
],
[
-1.04437713,
-0.17981819,
-0.78689287
],
[
0.55004643,
-0.37669733,
0.06504502
],
[
-2.6396741,
0.11676167,
1.5431824
],
[
-0.29069991,
4.02714436,
-0.04938229
],
[
0.28709834,
-1.37230889,
-1.00236132
],
[
-2.5535098,
1.10477313,
-0.40375069
],
[
-1.07669996,
0.65258632,
0.2885938
],
[
-0.11584488,
-0.84679023,
-0.35873613
],
[
0.07955002,
1.09447908,
0.47719143
],
[
0.10126195,
0.92681561,
-0.16601693
],
[
-0.00624267,
0.06821287,
1.4835127
],
[
-0.59625273,
0.98416472,
0.53801039
],
[
0.30452939,
0.39018864,
0.41583223
],
[
1.06109661,
0.36185097,
0.80043949
],
[
-1.71748383,
-0.67250107,
1.24408146
],
[
-0.5951338,
-0.01589865,
-0.28866693
],
[
-0.34290635,
-0.36609465,
0.1719509
],
[
-0.07529822,
-0.4794254,
0.35528768
],
[
-0.18790652,
0.51046299,
0.08180496
],
[
1.12137246,
-0.07827287,
0.56896067
],
[
-0.14109039,
1.97961477,
2.22665157
],
[
0.73618155,
-0.38593015,
2.22634883
],
[
-0.23568242,
-0.30502647,
0.28794591
],
[
0.3853163,
-0.04297599,
0.84969373
],
[
0.7489049,
-1.13632636,
0.68264077
],
[
-1.55208141,
3.52560997,
-0.31696204
],
[
-0.27224366,
-0.1667876,
0.15423052
],
[
-0.74906895,
-1.36565565,
1.18608065
],
[
0.26670296,
0.65817183,
-0.46532604
],
[
-1.20377733,
-0.06563422,
0.30168231
],
[
2.48019867,
0.40002748,
0.82451248
],
[
-0.52818648,
-0.57182716,
0.03757175
],
[
-0.24848167,
0.75620635,
1.05473083
],
[
1.05215796,
-1.65525203,
-0.78025485
],
[
0.47283219,
0.32413581,
-0.42945103
],
[
0.49323058,
0.51748855,
0.07164073
],
[
1.42896585,
-0.64615024,
0.21292487
],
[
0.26955413,
-0.0301082,
-1.12131873
],
[
-1.15217765,
0.15125106,
-0.31277499
],
[
-0.06528142,
0.20795799,
0.77925889
],
[
1.15748163,
-2.24831287,
-0.8782076
],
[
0.03427998,
0.12016589,
-0.62631727
],
[
0.26405795,
0.8578236,
1.24363081
],
[
1.74830946,
-1.43663976,
0.51183168
],
[
0.61735999,
-0.99570747,
-0.9900403
],
[
0.87524013,
-0.73136171,
-0.85216458
],
[
-0.7429397,
1.17017386,
-0.1351588
],
[
0.99487773,
0.6307486,
-0.66974873
],
[
-0.13624397,
0.73858841,
-0.75143851
],
[
0.02136682,
-0.37257164,
0.2712107
],
[
-0.62425828,
1.4641403,
-0.69826703
],
[
-0.43985854,
0.54943547,
0.3536807
],
[
1.092824,
-0.63938607,
-0.75692148
],
[
0.04528017,
1.07847676,
0.52896888
],
[
-0.23210623,
0.64607249,
0.69214266
],
[
-0.18408332,
0.33671916,
-0.96839932
],
[
0.4580538,
0.54722094,
-0.93619557
],
[
-0.45273861,
0.31824201,
-0.0589816
],
[
-0.08438548,
0.47735886,
0.16810129
],
[
0.06560954,
-0.44675941,
-0.43208859
],
[
-0.11680867,
-1.56395447,
-0.02278834
],
[
-1.57548543,
0.7241344,
1.8159453
],
[
0.74809475,
0.76791962,
0.30028558
],
[
0.34421119,
0.03215221,
0.25164274
],
[
-1.45425478,
-1.22428681,
-2.74652069
],
[
-0.09519146,
0.05622211,
0.48366609
],
[
-2.29589746,
1.04396682,
1.77687256
],
[
1.65210337,
-0.5306567,
-2.75148284
],
[
0.33279007,
0.74526982,
0.26360091
],
[
-0.27755073,
-0.17209713,
0.18470577
],
[
-0.88947283,
-0.84760814,
0.80435642
],
[
-0.10796902,
1.6483995,
-1.66448493
],
[
1.67703224,
-1.09367203,
-0.45059317
],
[
0.05818787,
-0.24678451,
-1.17210945
],
[
0.42588069,
0.03878524,
-0.3044758
],
[
-1.03887825,
0.0223654,
0.17652354
],
[
-0.6959724,
-0.41531449,
0.03417736
],
[
-0.38224491,
1.93389761,
0.35646988
],
[
-1.59885698,
-0.36646425,
-0.00851754
],
[
-0.0138544,
-0.34905345,
0.60823477
],
[
-1.45686596,
1.95042478,
-0.75255368
],
[
0.18609646,
1.05033487,
0.12889717
],
[
-0.06259975,
0.61751472,
0.48166157
],
[
-0.17758925,
-0.26499313,
0.43192093
],
[
-1.58092749,
-0.11384755,
0.19479055
],
[
0.00074599,
0.01141669,
-0.11970889
],
[
1.10055447,
0.7100936,
-0.74810365
],
[
1.68866072,
0.16452843,
-1.15520012
],
[
-0.6981401,
0.17465501,
0.06243401
],
[
-0.34388149,
-1.05188983,
0.34062143
],
[
0.85503209,
-0.32015225,
-0.00977135
],
[
-0.21084907,
-0.79901674,
-0.27946713
],
[
-0.12372635,
0.51423632,
0.21232169
],
[
0.36928945,
-0.72867016,
0.63639112
],
[
-0.46895321,
1.02124092,
-0.25699897
],
[
1.81011509,
-1.4579471,
-1.03295473
],
[
0.38746456,
-0.23307528,
-0.10416795
],
[
-0.17817594,
-0.70561317,
-2.15203929
],
[
0.0836647,
0.69114787,
-0.93406187
],
[
1.22734165,
0.44967455,
0.54987896
],
[
0.47451144,
1.00432996,
0.43821871
],
[
-1.11825513,
0.07508506,
0.41294513
],
[
0.66304892,
-0.01530249,
1.64954887
],
[
0.94307484,
0.04610707,
-0.20718499
],
[
-0.40714729,
-0.61383404,
-1.77056078
],
[
1.0252785,
-0.15744817,
-0.69377732
],
[
-0.70269675,
-0.30284214,
0.82602558
],
[
-0.90402898,
1.58713553,
-1.49054333
],
[
-0.21105414,
-0.42374428,
-0.85916713
],
[
1.13174114,
-3.4304596,
1.66460467
],
[
-0.26195249,
-1.37640666,
1.43581346
],
[
0.24861763,
-0.18461443,
0.05595992
],
[
-0.49335356,
-1.15640811,
-1.30148606
],
[
0.2419113,
1.64377489,
-0.01167783
],
[
-0.334672,
-0.61286232,
0.31365441
],
[
-0.63994204,
-0.57362719,
-0.35230595
],
[
-1.21864276,
0.02551005,
0.24651584
],
[
1.20353347,
0.32606944,
-0.56582256
],
[
0.10294222,
-0.18453551,
-0.19619659
],
[
1.08002582,
-0.05291596,
-0.87168549
],
[
-0.62981407,
1.36390483,
-3.0098235
],
[
-0.05053054,
-0.41157278,
-0.13516746
],
[
-0.63813739,
-0.32904305,
-1.12556361
],
[
0.28456237,
-0.57552985,
-0.53528506
],
[
0.01102928,
0.31444739,
-0.59864904
],
[
-0.05607921,
0.24580265,
0.13219998
],
[
0.43268464,
0.18241132,
0.50067765
],
[
0.25464694,
-0.50783038,
-0.11723336
],
[
0.77652246,
-1.44494369,
0.18459259
],
[
-0.75331791,
0.38844398,
0.33392057
],
[
0.21049049,
-1.20728543,
0.15945537
],
[
0.15343183,
0.0254228,
0.78257709
],
[
-0.10154443,
-0.28334947,
-0.11504581
],
[
1.29007956,
-0.01511138,
0.14840769
],
[
-0.09439479,
-0.34272454,
-0.02716708
],
[
0.12113693,
-0.39157229,
0.04066974
],
[
0.01882252,
0.13820765,
-0.43141203
],
[
0.50121119,
-2.326299,
1.7267788
],
[
2.89319182,
-0.64782239,
0.78421213
],
[
-0.40486189,
-1.20836639,
-0.28142099
],
[
-0.8277506,
2.09500738,
-0.38049452
],
[
-0.0290683,
-2.46192892,
-1.77078971
],
[
1.25600268,
-0.37976463,
-0.68889735
],
[
0.40929082,
-1.27553865,
0.71429496
],
[
-0.15654287,
-0.04057527,
0.39024166
],
[
1.03371732,
0.39169118,
-0.67668755
],
[
0.59258966,
0.28878419,
-0.30528151
],
[
0.27992615,
0.28279921,
1.50997945
],
[
1.19155271,
-1.13828914,
-0.22168544
],
[
-0.33055611,
0.49320879,
-0.91088091
],
[
-0.07583984,
-0.08577374,
-0.33918435
],
[
-2.09793575,
1.14088755,
-1.17326607
],
[
-0.54302337,
-0.15052523,
0.2332364
],
[
-0.26538326,
0.11505462,
-0.54527488
],
[
-2.32417776,
-1.32452993,
-0.19959887
],
[
-1.32764129,
0.13974975,
0.14682061
],
[
0.04373293,
-0.02105004,
-0.4634417
],
[
-0.16106543,
0.02019992,
0.14045171
],
[
0.13714299,
-0.09636949,
-0.86997193
],
[
1.18203938,
1.21509921,
0.82599632
],
[
0.50396846,
-0.89499644,
-0.43506204
],
[
-0.63325729,
0.60575092,
-0.7273695
],
[
0.4728564,
-0.04382208,
-0.00563365
],
[
-0.03757804,
-0.12039607,
0.22869568
],
[
1.08725749,
-0.59229684,
-3.51276338
],
[
0.74755705,
0.67456529,
3.31448437
],
[
0.39164816,
0.74683067,
0.49569884
],
[
-0.17149343,
1.39036033,
0.02241974
],
[
0.23197763,
-0.16705958,
0.52137817
],
[
0.27008638,
-0.16828367,
-0.44591907
],
[
-0.76834032,
-0.1052923,
-0.56721187
],
[
0.8064999,
1.87130006,
3.52813058
],
[
-0.35873007,
0.58711403,
-0.17557034
],
[
-0.40205401,
-0.12442873,
-0.57627155
],
[
-0.18624588,
-0.44558104,
0.39748145
],
[
0.39946669,
-0.23259065,
0.25321373
]
] |
[] | null | null | null | null | null | null | 4.074299
| 1.333349
| null |
CO_6212655690384579029514249
|
621265569038457902951424921659770556379041271998096664615915678349460921208824581869298917742641943856029515332943459990459855006423215080298767409087582
|
5259921517949571889117748751088015439611539107775578182134226891286806914546639584238843853430913550574079828300850826022061198615131294787846642648637345
|
[
[
16.40618992,
0,
0
],
[
0,
16.40618992,
0
],
[
0,
0,
16.40618992
]
] |
[
[
15.2878633,
14.68815701,
0.4850559
],
[
1.51583778,
2.05820968,
8.09225901
],
[
15.89242483,
1.5763694,
11.79150833
],
[
15.86510475,
5.74139161,
0.50390103
],
[
15.28320902,
5.82593287,
6.09950149
],
[
1.17968545,
7.10497322,
10.07162973
],
[
16.38897212,
12.21358956,
14.78957548
],
[
16.06990749,
10.52112324,
5.52571288
],
[
1.15389852,
10.85962658,
11.43709312
],
[
6.80144443,
15.65982772,
0.2438137
],
[
4.30651378,
15.88818629,
5.60932572
],
[
6.67669455,
2.11016251,
12.39452572
],
[
5.77909549,
4.40746041,
1.6069822
],
[
3.85682012,
7.85899974,
5.84732949
],
[
6.25764043,
4.18558802,
9.50360543
],
[
3.73448047,
11.80220419,
0.20658297
],
[
5.66458193,
10.74471172,
5.025225
],
[
5.31585901,
11.05791113,
11.80681908
],
[
11.34995427,
16.07709028,
0.38075075
],
[
10.82942048,
13.99113987,
6.08595654
],
[
12.82207185,
16.04194707,
11.16482125
],
[
11.27023036,
4.53193729,
0.28702531
],
[
9.39244283,
4.71716531,
8.36211819
],
[
10.90601081,
4.83207788,
10.55576622
],
[
12.38158288,
10.98331924,
15.61936956
],
[
8.64238661,
11.5026096,
3.82645292
],
[
11.15182344,
11.3593414,
10.57353708
],
[
0.80005638,
2.40236413,
3.18362476
],
[
13.73905679,
3.51235313,
9.41438759
],
[
1.90509662,
5.28020951,
12.59275138
],
[
0.26895684,
9.32648388,
2.0845344
],
[
15.41801902,
8.13431152,
6.53480923
],
[
14.7109936,
9.18060529,
13.16027479
],
[
16.15381432,
13.74246173,
2.802297
],
[
2.19248565,
13.37974679,
8.80624983
],
[
15.34722778,
15.36475222,
11.89451493
],
[
1.40325555,
5.27629926,
3.20673337
],
[
2.71131123,
5.86350911,
5.80276831
],
[
5.95621984,
1.06099322,
14.52006952
],
[
5.43791975,
7.82265363,
0.7639288
],
[
7.16659749,
6.01656574,
7.78564077
],
[
6.89799715,
7.23943343,
12.7170199
],
[
6.31727775,
12.28509693,
2.86499391
],
[
4.80576284,
14.36324472,
10.19304472
],
[
5.0970554,
13.23117759,
12.44680946
],
[
10.03972346,
1.76546468,
2.68245077
],
[
12.48311012,
3.20452658,
7.22715339
],
[
11.92480928,
2.43295315,
13.75017707
],
[
10.0392718,
8.34430123,
1.49731109
],
[
8.76823439,
8.54458619,
4.80114253
],
[
9.15584539,
7.72115739,
13.58547582
],
[
10.85381091,
13.61290418,
2.47900155
],
[
12.39147171,
13.27990725,
8.06709372
],
[
11.47134876,
12.90980658,
12.50204631
],
[
2.21699371,
16.20496751,
4.04497894
],
[
1.31738932,
3.13486425,
10.43035566
],
[
2.39850687,
1.52326863,
12.29627922
],
[
1.95326043,
3.7301348,
0.23001577
],
[
2.87767787,
5.19433984,
10.22172307
],
[
4.17277331,
2.71340515,
14.92232961
],
[
0.94195664,
12.11479329,
0.7047648
],
[
1.94731155,
9.45789729,
9.46589334
],
[
3.17537114,
10.83704953,
14.39120399
],
[
6.31949816,
16.09087673,
3.99704153
],
[
8.897557,
0.40159695,
7.6158116
],
[
9.16919248,
0.41176157,
12.90471295
],
[
7.57760142,
3.68491639,
3.82199257
],
[
8.77169626,
3.97102853,
14.57290779
],
[
7.68038719,
11.02095914,
16.13354529
],
[
8.43307529,
9.58339251,
8.02474229
],
[
9.14000866,
12.56879489,
13.09201241
],
[
13.7980756,
1.31653916,
4.48835228
],
[
13.90173893,
16.06131032,
7.12097352
],
[
13.89012433,
0.7113742,
14.49862647
],
[
13.72885575,
5.11844759,
2.1880632
],
[
11.49916217,
7.39424666,
8.81694978
],
[
13.77169986,
5.22394366,
13.65118458
],
[
14.08638813,
9.79404503,
2.01752085
],
[
12.33091613,
9.6008062,
7.56913763
],
[
14.92065224,
10.35676012,
15.69332998
],
[
5.54336397,
0.27573539,
1.79247928
],
[
0.61963932,
4.56302949,
6.62166638
],
[
3.35553489,
3.65145695,
13.06686648
],
[
1.90026844,
8.76337078,
0.59415739
],
[
2.6108932,
7.63615265,
3.24657023
],
[
4.60944932,
8.38770003,
12.62754431
],
[
1.83230022,
14.32338113,
0.70390889
],
[
1.27614121,
13.18941399,
5.13472384
],
[
4.54857284,
11.90687797,
8.89988783
],
[
7.39616602,
2.13497474,
1.25811343
],
[
7.44229941,
4.20167068,
6.41798042
],
[
8.30113376,
2.24909751,
9.1184314
],
[
7.40693554,
6.0144016,
0.07151934
],
[
7.94664899,
7.48530906,
2.86965705
],
[
7.66918947,
8.86991684,
11.13507059
],
[
8.53447916,
13.56681378,
15.89917746
],
[
8.43949208,
13.13878449,
5.55340571
],
[
9.45165622,
14.89226002,
9.08216848
],
[
14.97442484,
0.82405175,
1.06381033
],
[
14.90595476,
2.92395333,
6.67626077
],
[
13.15112785,
5.17739749,
11.1143919
],
[
13.66495528,
6.15623607,
15.87745697
],
[
12.80626383,
7.65245122,
3.54190855
],
[
12.66212429,
9.72954016,
11.74262954
],
[
13.21554216,
14.88429809,
14.94288558
],
[
12.99140818,
13.15685098,
5.98597919
],
[
14.97926861,
12.63255772,
10.63333846
],
[
3.14438788,
1.69976888,
6.04426562
],
[
5.38208063,
3.34068663,
7.20499487
],
[
5.48982664,
14.789427,
14.21281243
],
[
4.07842673,
6.04426628,
2.79229842
],
[
4.88773768,
6.54368104,
11.18760042
],
[
6.09979057,
4.24549375,
15.45779041
],
[
4.11344164,
12.04834839,
3.69546655
],
[
4.51226955,
9.76579538,
9.82322492
],
[
2.08126596,
14.46136424,
14.68397195
],
[
9.9165115,
1.20347885,
5.03638826
],
[
11.27298119,
0.72487781,
8.32462545
],
[
10.76815222,
1.09051616,
15.2951355
],
[
10.6775812,
3.56582041,
3.9884857
],
[
10.68735092,
8.82775966,
10.51630523
],
[
9.76423876,
6.04776982,
15.32288395
],
[
8.86191029,
12.38803773,
1.57974776
],
[
8.75130681,
12.05078897,
8.71819485
],
[
10.7673388,
13.38118479,
15.30969419
],
[
0.08267686,
2.19343294,
5.40088475
],
[
15.99969769,
0.97282882,
8.80539654
],
[
0.17141827,
3.98149059,
15.18311798
],
[
14.90437189,
7.35202287,
2.462691
],
[
14.95268123,
7.10806086,
9.96185722
],
[
15.55520429,
7.11084926,
14.29346263
],
[
14.40351683,
12.36607148,
3.97680482
],
[
1.05872704,
13.0780363,
10.94891267
],
[
14.8123161,
13.925994,
13.85738939
],
[
0.94539833,
0.35408807,
1.88687114
],
[
2.79237963,
4.09962746,
8.32842595
],
[
0.55361014,
1.63549386,
14.45827118
],
[
1.67173153,
6.16743657,
0.36225671
],
[
1.23490146,
8.79731928,
4.88725074
],
[
3.06341103,
8.0006411,
14.21285098
],
[
2.18395181,
13.80092945,
2.91799477
],
[
0.89377116,
11.64985303,
7.30883506
],
[
1.98219505,
12.56935697,
13.55656139
],
[
7.31408422,
1.98986871,
5.45790216
],
[
6.2994877,
0.67546745,
7.03885824
],
[
9.20158011,
2.05384531,
11.49022326
],
[
6.33865337,
6.19443886,
4.27347352
],
[
7.05165146,
5.19529435,
12.98812021
],
[
6.16833842,
13.45309083,
15.83298471
],
[
4.16299129,
12.71980222,
6.4544207
],
[
8.21774667,
11.57910724,
11.21646137
],
[
12.88076434,
16.0910654,
2.23954812
],
[
12.05398916,
1.1727494,
6.07417296
],
[
13.54353438,
1.8921692,
12.06345537
],
[
11.51647841,
5.64943623,
2.47980693
],
[
10.67798134,
7.59873555,
5.81359
],
[
12.41575582,
7.98036928,
13.53763652
],
[
10.93849441,
11.89839302,
0.86757803
],
[
11.00582017,
11.13455462,
8.50929205
],
[
13.55092652,
11.90695082,
13.1760103
],
[
0.08861246,
6.86308741,
4.38072341
],
[
15.57728046,
4.24376798,
11.01866113
],
[
3.6843617,
16.21678243,
14.99896112
],
[
1.98823564,
10.71132938,
3.27847223
],
[
1.15019105,
8.47543394,
12.62970977
],
[
0.93867491,
9.76165626,
14.88331323
],
[
0.50643989,
0.01567251,
5.9632955
],
[
2.5672844,
15.74772847,
7.40902585
],
[
0.15993098,
15.87177403,
13.91941791
],
[
5.04811262,
5.46000412,
6.06247354
],
[
9.30866249,
6.87666369,
10.44401743
],
[
8.02839775,
1.41283529,
15.40985562
],
[
6.81604577,
9.87790248,
1.99739932
],
[
6.17545789,
8.11579205,
9.35800689
],
[
6.5718083,
11.65657103,
14.04072134
],
[
6.48427783,
14.01073132,
4.25800035
],
[
6.68011409,
13.44844263,
10.65176048
],
[
8.01663336,
14.82124517,
12.56603636
],
[
13.41076335,
3.49478358,
4.70106559
],
[
10.86871314,
2.92442255,
9.5392149
],
[
13.05311481,
3.62539424,
15.61226765
],
[
11.56103582,
10.37406603,
2.47575033
],
[
14.63478652,
9.25998844,
8.50199786
],
[
11.2163731,
7.89860854,
15.95792244
],
[
10.92677875,
11.93827811,
4.36987908
],
[
13.98162608,
14.63584899,
9.02303007
],
[
11.11717029,
15.82801495,
13.62521539
],
[
4.09471742,
2.41491963,
1.38516133
],
[
2.4679172,
7.38148839,
7.95304494
],
[
5.56298184,
3.917808,
11.91074606
],
[
4.16906355,
9.83076848,
1.53392429
],
[
3.04618043,
9.9812541,
7.39240901
],
[
5.8741149,
9.85654802,
15.87591299
],
[
3.43386132,
16.35584556,
0.9603821
],
[
4.84759994,
15.02360683,
7.84980407
],
[
4.54400733,
0.12178167,
12.08382759
],
[
9.66910648,
2.78417243,
0.63011286
],
[
9.01136789,
7.07769563,
7.22075088
],
[
10.07080236,
3.97218976,
12.67039055
],
[
8.70416067,
8.62169414,
15.96147701
],
[
6.46906404,
8.71126997,
6.03036614
],
[
10.75119052,
9.78600026,
13.89254523
],
[
8.97995693,
15.1476181,
1.90841608
],
[
8.54975611,
15.60693367,
3.93667971
],
[
10.76821194,
14.65152691,
11.0350683
],
[
15.38945321,
3.08065919,
0.90007918
],
[
13.481077,
5.79966721,
8.0177434
],
[
16.07458325,
5.08434191,
13.20351527
],
[
13.71812528,
8.47263275,
0.08715542
],
[
13.38324705,
8.67958764,
5.272043
],
[
15.74622271,
9.14584024,
10.97219765
],
[
13.53120283,
13.92896598,
2.48739561
],
[
12.76821591,
15.4195986,
4.74871901
],
[
2.51361631,
14.7327574,
12.06101085
]
] |
[
true,
true,
true
] |
Si214
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 214
| 1
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_21950",
"sait_semiconductors__SiN_raw__Si_Only__105_138"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1001908800072603067484926
|
10019088000726030674849269330621200584659457365991773126127237523213629909719060522104902590411444434574477724994569980204447381398130415566048756495131084
| 2025-04-16T21:56:50
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -223.963626
|
[
[
-0.76102289,
1.49077838,
1.31304205
],
[
0.63421467,
-0.07077268,
1.31875644
],
[
0.4779327,
-0.38263336,
-1.68288015
],
[
-0.12880121,
0.365022,
0.90675691
],
[
-0.2364192,
0.4034639,
-1.09825442
],
[
-0.60226331,
0.09653446,
0.14661339
],
[
1.64716811,
-0.12190901,
-2.57998451
],
[
0.16972974,
-0.33606971,
0.14734937
],
[
0.6656785,
-0.39302753,
-0.73801761
],
[
-0.81684703,
0.07166578,
1.54979908
],
[
0.06229058,
-1.46035681,
1.6551391
],
[
0.55502861,
0.88065007,
-0.87783079
],
[
-0.52034179,
-0.32061233,
1.06084565
],
[
-0.53804759,
-0.11413463,
-0.80243791
],
[
-1.39272074,
0.6657467,
0.82435394
],
[
-0.00788493,
-1.30699258,
0.59740453
],
[
0.32601283,
-0.45595721,
0.0711043
],
[
0.60008297,
-0.24158984,
-1.11411683
],
[
-0.48914882,
-0.81864106,
0.24164869
],
[
-0.04642484,
0.80460382,
-1.06954138
],
[
-0.11329487,
0.97486327,
0.03585525
],
[
1.18329212,
-0.04837288,
0.38704862
],
[
-0.27517174,
-0.71648012,
0.75717642
],
[
-0.39319695,
1.4514168,
-1.0741647
],
[
-0.59384112,
-1.54492832,
-0.53061433
],
[
0.59001583,
0.29493286,
0.58350886
],
[
-1.02297814,
1.09981757,
0.50691815
],
[
1.02770733,
-0.26832888,
-0.53467328
]
] |
[] | null | null | null | null | null | null | 3.063388
| 1.362771
| null |
CO_1100483625182735623166824
|
11004836251827356231668243558472678299341428449497324403854662024609411668308644159463538095903902881908649672667791114314502778979504719612870705305300870
|
7632282207249191135509106035625763120615456572066274042991992756614824737924854891354754833353074989838349886825503776215400404431197782943863424457606239
|
[
[
5.506549,
0,
0
],
[
2.753274,
4.768811,
0
],
[
5.506549,
3.179207,
8.992157
]
] |
[
[
5.59992052,
3.11169209,
0.52663889
],
[
8.24642201,
4.75910692,
5.0055421
],
[
5.49540319,
1.60158707,
2.83899769
],
[
8.2548638,
3.16253292,
7.26195008
],
[
4.12779169,
4.00024576,
2.79245887
],
[
6.90058465,
5.53621164,
7.30586697
],
[
6.81909505,
3.98276937,
2.8968143
],
[
9.5903114,
5.58187089,
7.33034983
],
[
2.7851318,
1.6225205,
1.18924729
],
[
5.50625617,
3.16666692,
5.5799048
],
[
5.5128617,
3.20012828,
8.96300497
],
[
10.98671756,
6.33112266,
4.53039194
],
[
9.57168746,
5.55086151,
3.84230148
],
[
12.32367666,
7.10157855,
8.38642426
],
[
6.85407522,
2.41951522,
1.70984355
],
[
9.54840422,
4.08471844,
6.16407156
],
[
5.4749266,
3.19995446,
3.84431266
],
[
8.23376583,
4.76909138,
8.37880503
],
[
5.57028495,
4.7190235,
1.73745495
],
[
8.22507893,
6.23585636,
6.23837043
],
[
8.25862347,
4.73595554,
1.78680166
],
[
10.93186303,
6.35741136,
6.27825289
],
[
8.27068056,
3.27949878,
3.87714501
],
[
11.03133266,
4.82297143,
8.41483741
],
[
4.28196532,
2.51126213,
1.74631574
],
[
6.93629719,
4.00559133,
6.16915204
],
[
6.98736601,
5.49247416,
3.90992304
],
[
9.69645524,
7.09955656,
8.40490863
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_16488",
"sait_semiconductors__SiN_raw__SiN_compound__55_1995"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1002051543843556718219471
|
10020515438435567182194717007387819812992302629858290408560911182338538443524671506613885762678051825769639965221261363008442942069662235459581423340740702
| 2025-04-16T21:43:16
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -358.570691
|
[
[
0.03020461,
-0.0173732,
0.01051863
],
[
0.05828319,
-0.05046968,
0.03904506
],
[
0.00126604,
0.01351895,
0.04757169
],
[
-0.02573928,
-0.00903498,
0.03719878
],
[
0.02449444,
-0.00491648,
0.02117439
],
[
-0.00054831,
-0.0072401,
0.03288086
],
[
0.00329622,
-0.01632424,
-0.02806221
],
[
0.02670966,
0.02084372,
-0.02336913
],
[
0.03279765,
-0.01439266,
-0.00175163
],
[
0.01599216,
0.02403065,
0.02539053
],
[
-0.00054259,
0.00074386,
-0.00446717
],
[
0.00426547,
0.06844839,
-0.01609308
],
[
0.01037026,
0.05396302,
0.00018057
],
[
-0.04785221,
-0.02081871,
-0.01130185
],
[
0.03508609,
0.02558208,
-0.02161884
],
[
0.0210941,
0.00799864,
-0.05178749
],
[
-0.03989621,
-0.05203295,
-0.02272528
],
[
-0.00614097,
-0.0302968,
-0.02733798
],
[
0.0054124,
-0.00263022,
0.02158203
],
[
-0.07822472,
0.00270966,
0.06594808
],
[
-0.03228618,
-0.06372334,
0.05407008
],
[
-0.01867897,
0.02000418,
0.03901188
],
[
-0.01400899,
0.01139038,
0.03897446
],
[
-0.02115245,
-0.07107567,
0.03309368
],
[
-0.00429978,
-0.0182021,
-0.05239424
],
[
0.03765208,
0.12284097,
0.00688414
],
[
0.0508575,
-0.01719574,
0.0057476
],
[
0.00142325,
0.01437752,
0.00633755
],
[
0.09239444,
-0.00009772,
0.00335633
],
[
0.07235815,
-0.00009503,
-0.050886
],
[
-0.06143611,
-0.03069814,
0.01731591
],
[
-0.02641645,
-0.04152143,
-0.0553802
],
[
0.00019854,
0.0318711,
0.00592272
],
[
-0.01483393,
-0.01310869,
0.02566907
],
[
0.11122085,
0.03259392,
-0.00526962
],
[
-0.03115809,
-0.01779996,
-0.00690448
],
[
-0.00882061,
-0.03271452,
-0.04608178
],
[
-0.01426109,
-0.07492747,
0.05607757
],
[
-0.06416674,
-0.00082643,
-0.08590996
],
[
0.0104,
0.01148908,
0.00963812
],
[
0.01685634,
-0.03948255,
-0.07890553
],
[
-0.05349069,
0.0689176,
-0.02749382
],
[
0.05567792,
0.05002667,
-0.04423052
],
[
0.00440035,
0.03069882,
-0.02452774
],
[
0.00524835,
0.0207449,
-0.01129095
],
[
-0.03727731,
0.00455305,
0.09861102
],
[
-0.06968538,
0.02898715,
0.02856215
],
[
-0.05704294,
-0.0193355,
-0.03297343
]
] |
[
[
0.00021556393690699897,
0.0007697998984557396,
-0.00004481593294261606
],
[
0.0007697998984557396,
-0.00005710935911317475,
-0.0010817746043095926
],
[
-0.00004481593294261606,
-0.0010817746043095926,
0.00012416815188619185
]
] | true
| null | null | null | null | null | 0.128666
| 0.059992
| null |
CO_3752989702383255399199584
|
3752989702383255399199584925287541252380370192092462410969491539785431583252477293336573872090256035048393634568665555102688246737883363149322313266783267
|
5061998226621627311140991837334949641279169605910534670128959956570829544495911890011792842365319681311333710379746695512805666528862724838689809272830589
|
[
[
8.30644293,
0.00353496,
-0.07725373
],
[
0.00264439,
8.10689522,
-0.07633615
],
[
-0.07747742,
-0.07431611,
8.67315303
]
] |
[
[
4.32910568,
2.63055905,
5.3062717
],
[
3.76054904,
0.64983577,
3.17963485
],
[
6.1440937,
2.69873411,
7.53499494
],
[
7.72712178,
5.50963964,
2.65694903
],
[
2.5434824,
4.02744698,
0.16880906
],
[
1.93129442,
4.19074114,
6.00463217
],
[
1.45050264,
1.48440769,
1.52673171
],
[
4.51123739,
5.04055549,
6.57168575
],
[
2.12234956,
1.43314102,
7.42673048
],
[
0.03625753,
0.02167801,
6.88211016
],
[
2.57117727,
6.15630117,
2.39085206
],
[
6.92307374,
3.78320062,
5.11013034
],
[
7.81881431,
2.56917351,
3.10333888
],
[
5.21821353,
6.46522593,
3.86390334
],
[
1.90183623,
1.63121031,
4.70877997
],
[
3.98187847,
7.91443897,
5.84269948
],
[
6.70861058,
0.93303681,
1.04797968
],
[
0.31652448,
6.4816317,
0.61011254
],
[
4.54160221,
0.56099358,
-0.04869397
],
[
6.26294488,
0.7588202,
4.52290451
],
[
2.63378892,
3.40982856,
3.12761321
],
[
2.49029482,
6.63036121,
7.66270208
],
[
-0.07151616,
5.74513008,
6.66368706
],
[
0.05001936,
7.93071175,
2.98334538
],
[
7.09566939,
5.50771278,
0.78648049
],
[
5.64363165,
7.57299192,
0.79108157
],
[
5.52700044,
1.98980693,
0.28340849
],
[
4.11243507,
7.10481378,
2.62194506
],
[
6.94797809,
7.19073151,
3.74709471
],
[
5.28877026,
4.01780811,
1.59258913
],
[
7.4243125,
2.01452529,
4.70240799
],
[
1.59410389,
2.48182418,
0.07677194
],
[
0.90557202,
1.29961001,
6.11916703
],
[
0.15879853,
4.13814618,
6.29740748
],
[
0.83500494,
6.5456323,
2.2306808
],
[
0.76999304,
6.80146294,
7.7307322
],
[
7.68548726,
3.39690166,
8.22884392
],
[
5.43988406,
3.57509311,
6.20876359
],
[
8.093246,
1.24569368,
2.01800648
],
[
2.725926,
3.17397685,
4.8671265
],
[
2.36467307,
1.66180519,
3.0037188
],
[
3.07617994,
4.51827418,
1.86325258
],
[
7.26609623,
6.98508392,
5.9157766
],
[
2.88774713,
4.94531019,
7.3360475
],
[
4.54717887,
0.97158176,
4.73969159
],
[
6.92175911,
4.04660807,
3.20928764
],
[
3.27107384,
0.09817345,
7.45567298
],
[
5.011942,
6.52373045,
5.67097665
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_12432",
"sait_semiconductors__SiN_raw__SiN_compound__34_84"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1002015292344974198698880
|
10020152923449741986988803805954369910217011341667902960342266245629738878709692766809061649166219444689073603787780956201889116486410124467305453757752827
| 2025-04-16T16:55:24
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -221.040518
|
[
[
-1.07724678,
1.81511231,
0.11077192
],
[
-0.02353574,
-1.59784669,
-0.97211716
],
[
-1.79230518,
-3.94199957,
0.11643048
],
[
-1.38654553,
-0.52648753,
-1.79882431
],
[
0.10717239,
2.60379183,
0.35462845
],
[
0.32192793,
-0.80196929,
-2.19220158
],
[
-0.06347522,
-1.40704165,
-1.85009259
],
[
1.48169451,
2.88403397,
-3.40983402
],
[
2.04584323,
0.81872777,
3.4937523
],
[
0.80188033,
1.88391649,
0.02258762
],
[
1.57496811,
-1.58071194,
-1.71453648
],
[
-0.0113809,
0.55108221,
1.65449269
],
[
-2.93336453,
-2.14508712,
-1.66423822
],
[
-0.34238798,
1.18474893,
1.45012451
],
[
1.10489382,
1.44644521,
-0.84481139
],
[
-0.240561,
-0.55756433,
0.38194371
],
[
-0.00485363,
3.57629929,
2.87561617
],
[
-1.18535616,
-1.69070751,
-2.37456547
],
[
1.30283149,
-4.61473246,
1.23588977
],
[
-0.21517752,
-0.71837397,
2.11886642
],
[
-0.54541602,
0.03598434,
0.50755467
],
[
1.15579111,
-0.04911181,
1.62967256
],
[
-0.50646919,
3.29479625,
-0.16075372
],
[
0.19444681,
0.23279625,
1.31016001
],
[
-0.19632525,
-3.26435391,
-3.06738312
],
[
-0.58826366,
1.22865612,
0.00894908
],
[
0.95684045,
1.12481811,
0.92969715
],
[
0.06555879,
0.21440593,
1.84701016
]
] |
[] | null | null | null | null | null | null | 4.951823
| 2.637089
| null |
CO_1330609280104419059974138
|
13306092801044190599741381358833999496836600411132201688403373186778369821048307540711497308234241897472525580738101969601454102610273261358545830807364867
|
3778135007382632977092988341167834285384218858161884960621255377842954555849718665154793807406081408969704288779987880727209519348229593164714731810467866
|
[
[
5.506549,
0,
0
],
[
2.753274,
4.768811,
0
],
[
5.506549,
3.179207,
8.992157
]
] |
[
[
5.47744897,
3.19929315,
0.55793187
],
[
8.30802619,
4.8250796,
5.10365391
],
[
5.65199093,
1.68685568,
2.77287611
],
[
8.27486128,
3.12219329,
7.30538445
],
[
4.12021059,
3.90663312,
2.85426017
],
[
6.83236233,
5.56368281,
7.30353917
],
[
6.90338426,
4.05518464,
2.87570916
],
[
9.59477156,
5.43443556,
7.44414036
],
[
2.64113657,
1.70412052,
1.02668447
],
[
5.50985967,
3.08564943,
5.60381225
],
[
5.42749514,
0.03722319,
0.08489846
],
[
5.59207386,
6.27615699,
4.45909727
],
[
9.6662625,
5.53831664,
3.9542381
],
[
12.307549,
7.05761582,
8.34101378
],
[
6.73926617,
2.49852709,
1.68206551
],
[
9.57249362,
4.01255689,
6.22509503
],
[
5.55054653,
3.06652321,
3.75709728
],
[
8.25647353,
4.87299784,
8.37084787
],
[
5.41171847,
4.93632946,
1.64208009
],
[
8.20547985,
6.24671504,
6.12066534
],
[
8.2620183,
4.81752548,
1.81579948
],
[
10.96479911,
6.29451718,
6.23402065
],
[
8.33344841,
3.11162996,
3.86623707
],
[
10.98742209,
4.82567911,
8.38614524
],
[
4.21056203,
2.60647013,
1.76347646
],
[
7.01509782,
3.93637338,
6.21186811
],
[
7.00293041,
5.43209451,
3.88837594
],
[
9.68070637,
7.09281481,
8.30297444
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_16885",
"sait_semiconductors__SiN_raw__SiN_compound__56_1824"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1002226279583915758454734
|
1002226279583915758454734923866758899116824857019314013825554749310173490023180998500986326474472959272872445038790260032654961772905572084043432746608191
| 2025-04-16T19:03:57
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -218.992453
|
[
[
-2.93639748,
2.79734623,
-1.46216635
],
[
-6.58721258,
-1.71182796,
0.3593231
],
[
-1.88357576,
-1.08773234,
-1.64734481
],
[
-1.36586376,
-3.24740524,
-2.33693205
],
[
-1.03050703,
-0.19402915,
-2.76082569
],
[
-1.81253578,
0.81151344,
-3.62688119
],
[
3.45467045,
1.17354726,
3.63471235
],
[
1.45350626,
-0.98714235,
1.70647739
],
[
1.5883571,
4.38988879,
0.48319612
],
[
2.05728665,
4.77215552,
-4.15725723
],
[
-0.91049519,
0.47239619,
1.93641724
],
[
4.38294675,
0.82106325,
0.70891405
],
[
-0.48896556,
1.19958366,
-2.91607842
],
[
0.24702946,
0.94975518,
2.1684222
],
[
2.03797348,
-2.8693458,
1.07802247
],
[
1.19230045,
-1.31314287,
2.67484043
],
[
1.0949078,
0.68942144,
0.56761771
],
[
-0.68619436,
0.15620597,
2.77007327
],
[
-0.17758519,
-2.47341757,
0.37864434
],
[
0.19668792,
-2.72522836,
0.0811428
],
[
1.13016988,
-0.21976566,
-0.06940707
],
[
1.4293882,
1.61956819,
1.2497792
],
[
0.68649245,
0.47558558,
-0.44522244
],
[
0.48829324,
-2.00149417,
-1.55098395
],
[
-1.63585283,
-1.55187824,
1.18452109
],
[
-0.56384806,
0.14410308,
3.86933522
],
[
-1.71434531,
-0.74104007,
-0.49440286
],
[
0.35023311,
0.64715552,
-3.38293462
]
] |
[] | null | null | null | null | null | null | 6.815485
| 3.279557
| null |
CO_5047932950377811711094473
|
5047932950377811711094473899841823552054702826274629426336112688116113662768002146074341854173569630026083291061593341523368388678273682549440398048712076
|
8291111240384889348735245864252631071373640104848244538434183378584919421624384779451232209459752459292953898259635354018696783846798901283634404357556030
|
[
[
5.506549,
0,
0
],
[
2.753274,
4.768811,
0
],
[
5.506549,
3.179207,
8.992157
]
] |
[
[
5.55669558,
2.98079657,
0.57963822
],
[
8.43825057,
4.81619521,
5.0166645
],
[
5.54398573,
1.64135776,
2.90451329
],
[
8.37136073,
3.28123854,
7.34050314
],
[
4.07178319,
3.88536451,
2.92861596
],
[
6.91739038,
5.44418141,
7.39050322
],
[
6.72048042,
4.08230643,
2.65690849
],
[
9.61207753,
5.73680392,
7.21037611
],
[
2.72356966,
1.52177049,
1.0691449
],
[
5.42686425,
3.08597761,
5.78293413
],
[
8.31403936,
7.89604246,
8.96489827
],
[
8.15807839,
1.59032881,
4.47669959
],
[
9.59834413,
5.44847844,
3.97151922
],
[
12.36633212,
7.05964336,
8.2427429
],
[
6.78691386,
2.58367486,
1.65449134
],
[
9.5283217,
4.06804345,
6.11758804
],
[
5.43985977,
3.16032718,
3.84578009
],
[
8.36344786,
4.78195494,
8.23212928
],
[
5.40480951,
4.83060159,
1.78310166
],
[
8.22963865,
6.30486406,
6.26679661
],
[
8.15918267,
4.83869017,
1.77859254
],
[
10.93731152,
6.25847168,
6.21980441
],
[
8.16742837,
3.23902674,
3.87059134
],
[
11.05367515,
4.8483855,
8.44109856
],
[
4.25372964,
2.49984018,
1.66975993
],
[
7.00701799,
3.9830706,
6.06687354
],
[
7.05788939,
5.59856311,
3.95274612
],
[
9.78397576,
7.0704253,
8.57424677
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_16724",
"sait_semiconductors__SiN_raw__SiN_compound__56_972"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1002286086638367819770376
|
10022860866383678197703760881807307982032257095974626772747502189290108465516680703789700595464757433174905941460000933938868473349159760265962443055667735
| 2025-04-16T18:03:25
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -330.757065
|
[
[
-0.85987459,
3.54655094,
0.06741605
],
[
0.80965294,
-1.99374249,
-0.87888893
],
[
2.68692624,
-1.33385778,
0.86099112
],
[
-0.86587761,
-2.53399517,
-0.43522171
],
[
0.66790073,
2.28468501,
0.5431768
],
[
1.28353825,
-1.04676574,
2.76831358
],
[
1.34603768,
2.5495683,
-4.86462885
],
[
1.67272057,
-1.1137382,
-3.80437015
],
[
2.52047117,
0.49362339,
1.30715211
],
[
1.17832727,
2.46227583,
0.39526716
],
[
1.79922139,
-1.34201313,
4.50332863
],
[
1.27351362,
-2.38615579,
3.59528459
],
[
0.43308361,
-1.53167947,
0.15855068
],
[
-3.0617409,
2.81271266,
1.26463887
],
[
5.48246572,
-0.49216008,
-5.29009069
],
[
1.01911692,
0.86119052,
0.70970222
],
[
-0.24904427,
1.03050323,
-0.58713323
],
[
0.29229545,
-6.91621923,
-1.55471125
],
[
-0.18745568,
-11.61709493,
-0.52438129
],
[
0.64427043,
-2.14952721,
0.10224829
],
[
-1.19528545,
3.05292646,
-0.86272514
],
[
-0.23895506,
2.22132131,
-1.62939223
],
[
-4.26147797,
1.34994218,
-5.84742694
],
[
0.20041621,
-2.10409421,
-0.41895876
],
[
1.26235253,
0.66103151,
1.38021259
],
[
-0.42277996,
0.71077653,
-0.62818967
],
[
2.88045873,
1.92336166,
-0.12040956
],
[
-0.58271777,
1.31779504,
4.72109578
],
[
0.88444157,
-0.21675064,
0.3425421
],
[
-1.7006928,
0.75243288,
2.07183806
],
[
-9.77215925,
-0.55525168,
3.98717829
],
[
-0.57966494,
-1.01612956,
2.64774282
],
[
-0.50889504,
-0.06634475,
4.59560337
],
[
-3.23339236,
3.98743766,
-4.04560385
],
[
-4.35479392,
2.35536732,
1.49358495
],
[
1.23816073,
1.25884947,
1.02762753
],
[
0.82432798,
-0.03861545,
0.33623888
],
[
-0.83251049,
-1.41422468,
-0.36293227
],
[
-1.882974,
-0.12151652,
-2.95855811
],
[
0.65849959,
-1.3305597,
2.0740824
],
[
1.00284669,
2.32331854,
-0.7604976
],
[
-0.94972504,
-0.7221664,
-1.31719879
],
[
0.41991889,
6.50126693,
-4.5887049
],
[
-1.14518472,
-0.17504584,
0.72289414
],
[
0.89836125,
-2.35526424,
-0.56808405
],
[
-1.43393118,
-3.52870538,
-2.39760476
],
[
2.53555316,
-0.72544626,
2.97934987
],
[
2.39967626,
4.37283861,
-0.21480198
]
] |
[] | null | null | null | null | null | null | 11.630435
| 3.771032
| null |
CO_5777985251654040823343579
|
5777985251654040823343579448103138063076138150311948837675103268865295327957953235710510168501161084601788873794391364891447682249143575905944092236358229
|
11518628747020454082655701522761684831654639922928094259500223188596459960367060073600927163692240366680599617504778082055795997927347569887467390516408534
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
7.29762932,
6.74362695,
5.19318729
],
[
4.84932264,
4.44019516,
2.41181817
],
[
2.50634995,
3.68067241,
0.28141267
],
[
5.95141829,
3.11553188,
7.2263779
],
[
1.86035922,
1.5590264,
7.24876024
],
[
5.40439158,
1.27546617,
4.94682012
],
[
4.69568366,
6.70060509,
1.08459297
],
[
4.43784596,
0.71592911,
2.56367673
],
[
1.90660323,
4.6189543,
2.30343912
],
[
4.70809277,
6.04972634,
6.77653923
],
[
2.00648912,
6.25426366,
4.53950527
],
[
3.40433721,
2.70815678,
3.39047674
],
[
5.47391126,
0.42832509,
7.95632165
],
[
7.2220596,
6.23293528,
8.27907549
],
[
2.75956664,
0.46099243,
5.0080759
],
[
0.65775307,
7.67064625,
6.80030118
],
[
5.88916472,
4.28477467,
4.99715045
],
[
8.00857454,
4.79671947,
6.70369147
],
[
3.07998159,
4.4065711,
6.16178331
],
[
8.21801769,
1.44776739,
5.24130247
],
[
0.43506349,
6.44252927,
2.14474083
],
[
5.07524502,
6.61321098,
4.02645647
],
[
2.46226252,
8.11413915,
0.73669016
],
[
7.1673907,
0.47778171,
2.88122509
],
[
1.28446965,
5.02056034,
0.72568665
],
[
5.71459322,
3.45971561,
3.57486961
],
[
6.99708594,
3.45414103,
5.95113288
],
[
1.9029069,
6.8702376,
7.70822879
],
[
8.07293366,
7.92622824,
1.63877917
],
[
3.9449037,
1.07436031,
4.05919054
],
[
1.6130776,
0.57948278,
5.9376041
],
[
1.43597897,
1.08056665,
0.2909332
],
[
4.9463473,
6.05234101,
2.49238235
],
[
3.37953996,
3.56230726,
1.99173311
],
[
2.59897084,
3.48427312,
4.64464044
],
[
5.49387376,
6.9163952,
8.04704656
],
[
0.08195725,
2.77700804,
4.15754649
],
[
2.04764612,
6.38007542,
2.90920904
],
[
5.01946334,
1.61602695,
6.8544013
],
[
3.80141983,
8.08102567,
1.55517778
],
[
6.80572483,
8.46905026,
4.59864826
],
[
3.09729789,
2.99260163,
7.36408145
],
[
2.88813181,
5.92584584,
6.09729286
],
[
7.83481779,
4.50442729,
8.44188063
],
[
5.95269495,
1.67396674,
2.29001756
],
[
5.74456169,
6.10616722,
5.4294763
],
[
6.40433593,
2.33685379,
0.12037567
],
[
7.97234706,
6.40304155,
6.70566176
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_1070",
"sait_semiconductors__SiN_raw__SiN_compound__1_2907"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1002216251317441597760636
|
10022162513174415977606367583640732851100259168577668958090614543338840129516906793635506794224433756292643962180459864562533639740168515080797429508309922
| 2025-04-16T17:41:42
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -692.994563
|
[
[
-1.37909363,
0.15208404,
0.44441053
],
[
1.64763221,
-0.57869391,
2.25369253
],
[
-1.23622014,
1.68131059,
-0.69893676
],
[
-0.96405281,
-1.15141605,
2.32478833
],
[
1.01537103,
-0.95840238,
0.38561778
],
[
-0.07019238,
1.70313942,
0.5841859
],
[
-2.2573311,
-1.52453182,
0.16611421
],
[
0.07731091,
0.16096785,
3.19381499
],
[
-0.95322049,
1.47944713,
1.67111071
],
[
-0.33643293,
2.7425438,
-0.33099407
],
[
2.81145578,
2.19050233,
0.76663821
],
[
-1.2275308,
1.30727228,
-2.2512311
],
[
1.50371215,
-0.46344758,
-0.55267422
],
[
-1.55908243,
1.52120416,
-0.87772918
],
[
1.7354911,
-0.13372473,
-0.8810209
],
[
-0.8318969,
3.52796534,
0.27094128
],
[
-1.66141156,
-0.60077325,
-0.3851176
],
[
-0.08033666,
2.2880757,
0.45678223
],
[
3.98790714,
1.86794607,
1.05194742
],
[
0.29654087,
0.70304162,
-0.70486332
],
[
2.90519442,
4.07507623,
-0.12889496
],
[
-0.242631,
-1.3560572,
-0.88700311
],
[
0.6519753,
2.22354686,
1.72744592
],
[
-0.74744372,
1.40436146,
-2.15464202
],
[
1.984708,
3.49235346,
-1.23015709
],
[
0.6588914,
3.0867163,
-0.33732508
],
[
3.49488699,
0.63557703,
-1.78405598
],
[
-0.02732661,
0.28685033,
0.35778165
],
[
-1.01379158,
-2.40222283,
-0.16168976
],
[
-0.76099679,
1.34269503,
0.22069516
],
[
-0.70248844,
-0.97258527,
-1.8228776
],
[
-1.38867999,
-0.63861661,
2.48728897
],
[
-3.6203079,
0.21381626,
0.67515354
],
[
2.71803674,
0.52061856,
3.79280873
],
[
0.33667855,
1.00893298,
-2.14397857
],
[
-0.14664646,
0.03265229,
1.40096207
],
[
-4.07924642,
3.1395744,
-0.5498451
],
[
-1.13108256,
-1.74951944,
1.30897216
],
[
-0.64039279,
-4.19597502,
-2.16723801
],
[
-0.66189601,
-3.16048501,
-1.69748869
],
[
3.12709006,
-0.21201634,
-1.88605807
],
[
-3.06855023,
-1.30842759,
-1.27952319
],
[
2.27653806,
-1.64466797,
-1.91334579
],
[
3.47439213,
-0.28960413,
2.75436193
],
[
0.0548182,
1.88456031,
3.30327462
],
[
-2.072911,
-0.51060717,
0.45848134
],
[
-0.28371458,
1.14223483,
-1.22916697
],
[
-0.39556447,
-1.98407128,
-0.11589045
],
[
-0.27108274,
-1.45555572,
-0.06720069
],
[
-2.45319768,
-2.03522789,
-0.71936845
],
[
1.71709734,
-0.50880358,
-1.25005883
],
[
-2.9841844,
-1.88326135,
1.05403306
],
[
-0.0492562,
-1.08889993,
-0.20457979
],
[
-3.84939636,
-1.40440189,
1.56558907
],
[
1.64579715,
-2.86753471,
-0.01651292
],
[
0.57796966,
-1.79192909,
0.56372437
],
[
-4.4792153,
-2.21487096,
0.15759922
],
[
1.17688799,
0.53163758,
-2.41369767
],
[
2.23084289,
-1.1061093,
-1.2792421
],
[
1.42745708,
-0.77630049,
-1.1183781
],
[
0.29953393,
2.63197754,
-0.07223744
],
[
-0.35773009,
2.41206981,
1.75441341
],
[
0.15319308,
-0.86856992,
-0.06608915
],
[
-2.85908374,
-1.97975224,
-0.58490441
],
[
1.02812358,
1.82784841,
-2.94442743
],
[
1.04980381,
0.92752126,
1.30957426
],
[
0.70111918,
-1.15568518,
-2.45874812
],
[
0.60571481,
-1.57200719,
1.30048689
],
[
-2.46194087,
-5.00427961,
-1.59302985
],
[
1.63342935,
0.24111209,
-1.91403073
],
[
1.2331559,
-0.58167718,
1.68268181
],
[
1.5291561,
-1.01788322,
-0.70545961
],
[
3.99875555,
-1.9078357,
3.51608219
],
[
-0.71214359,
-1.3714008,
0.17462893
],
[
1.5138415,
-0.65441235,
0.5643163
],
[
1.3451874,
-2.4809953,
-2.40632892
],
[
-0.70716999,
1.11015155,
3.77038583
],
[
0.89704891,
-1.32329507,
-0.51630164
],
[
-0.61274181,
3.51807844,
1.85106783
],
[
1.28846465,
0.84182438,
0.9046756
],
[
0.2619931,
0.97999547,
1.08096626
],
[
-0.22215652,
-1.05540163,
-2.84718205
],
[
3.03837271,
0.53394553,
-0.00849997
],
[
1.91365766,
-0.92132019,
2.11147293
],
[
-3.43141903,
2.96843103,
-2.10543452
],
[
0.53630626,
1.46655186,
1.21979563
],
[
-3.81401446,
-3.4932988,
-1.06861214
],
[
-1.23802891,
0.5908754,
2.30861796
],
[
2.27756259,
0.93748962,
-0.53164551
],
[
-1.89870551,
1.32042552,
-1.43455442
],
[
-0.90382308,
-1.19245049,
-1.64569504
],
[
-2.37407249,
-0.64557189,
-0.693129
],
[
0.2276591,
1.40390447,
0.99428722
],
[
0.15122039,
0.93388116,
0.60852744
],
[
-0.13873863,
-1.71379898,
0.49917225
],
[
0.13947482,
0.91709757,
-2.21113397
]
] |
[] | null | null | null | null | null | null | 5.800148
| 2.807053
| null |
CO_6749253494991641153031455
|
6749253494991641153031455857980085143102991352613369328104126508317360861685534417709293420463694317178057046815621444551222324079496842802066129141953639
|
2263583356055297749507247501574334029328815293339615779453238429972985416157094071612726969868332252564554397089530706860634185447136826435321518463004600
|
[
[
8.048973,
0,
-0.075028
],
[
-0.083738,
8.596306,
0.295563
],
[
0,
0,
34.642456
]
] |
[
[
0.17706608,
4.96910104,
12.86135035
],
[
0.48828622,
1.50767852,
15.88042192
],
[
4.56782017,
3.90812201,
17.69573304
],
[
7.51814577,
7.71847032,
16.84061811
],
[
4.76125029,
2.96198291,
12.2824423
],
[
4.10371527,
5.53153078,
11.72551778
],
[
7.0981261,
6.27628405,
10.9767194
],
[
2.17170131,
3.73103802,
17.05938666
],
[
5.47330885,
6.8991018,
18.42482843
],
[
2.90017967,
5.40148595,
14.7713585
],
[
0.05311345,
8.01057864,
11.94853411
],
[
2.22313412,
6.98713313,
12.50211521
],
[
7.5776648,
2.79015977,
12.095656
],
[
0.12216102,
6.75554839,
14.79328411
],
[
7.96715671,
5.03199248,
18.44669816
],
[
5.62397375,
1.13506673,
16.37001136
],
[
2.0065403,
1.35688426,
12.81067482
],
[
6.547544,
0.55040248,
13.7776514
],
[
2.93309263,
6.51518682,
17.5208762
],
[
7.28731771,
2.80802642,
18.05177784
],
[
5.57710582,
6.21713691,
13.59315431
],
[
3.74420882,
8.28890519,
14.90411086
],
[
3.00856166,
2.37274783,
14.71638023
],
[
6.6455845,
3.91463938,
10.39468772
],
[
0.23993431,
3.9703835,
22.07278724
],
[
0.76218001,
1.45010716,
24.40733798
],
[
4.04326093,
3.28080125,
25.89048312
],
[
7.95762999,
7.27042698,
25.23695202
],
[
3.42414731,
0.2572411,
19.71718418
],
[
3.6926415,
4.06990775,
20.61855714
],
[
7.7484697,
7.08572666,
20.29275885
],
[
2.23376788,
2.60760656,
26.81331279
],
[
5.61548877,
5.94365506,
25.49807204
],
[
3.03214149,
5.11760404,
23.2642997
],
[
0.34158588,
0.58474291,
19.01857258
],
[
1.46050132,
4.40430895,
20.0230613
],
[
6.80404636,
2.56437891,
22.74051667
],
[
0.09259456,
6.55550634,
23.0434546
],
[
0.48720563,
4.68462934,
25.35217968
],
[
5.40028519,
0.69104956,
25.27293122
],
[
1.60392908,
0.44568116,
21.66156404
],
[
6.80678547,
0.33199192,
22.14450309
],
[
2.8804364,
6.36809311,
26.17791247
],
[
2.25351255,
0.42440822,
26.38177484
],
[
5.51616537,
6.10569414,
21.49235911
],
[
4.09933487,
7.87646818,
23.28116293
],
[
3.50818842,
2.12719667,
23.1996213
],
[
4.8930102,
2.0422962,
20.19385535
],
[
6.13249223,
2.10305368,
12.81991856
],
[
6.99124632,
1.39190476,
15.24861041
],
[
7.13082013,
6.41039184,
17.97247076
],
[
4.15794991,
5.43443276,
13.57141096
],
[
4.83003957,
4.10165941,
11.06765538
],
[
5.41250651,
7.88478451,
14.3180413
],
[
5.7273109,
2.89177224,
16.97899374
],
[
4.11867054,
1.26458409,
15.37001691
],
[
1.85777181,
5.32048649,
17.72224853
],
[
2.87378586,
6.93670815,
15.82284616
],
[
7.7229705,
8.16555405,
13.59760874
],
[
7.00512107,
5.52223637,
14.21194376
],
[
0.75564625,
2.71310068,
17.03452631
],
[
3.51328614,
7.55234421,
18.75425163
],
[
0.69686144,
0.26480465,
17.17726419
],
[
3.35408354,
2.70489809,
13.0685223
],
[
5.86446657,
8.36342537,
17.61764184
],
[
2.79541965,
8.41910854,
13.27245538
],
[
2.72048169,
3.93173107,
15.49360092
],
[
1.45242463,
6.02330147,
13.78717935
],
[
4.6314746,
5.76803897,
17.58172751
],
[
1.49746096,
1.60366951,
14.54980744
],
[
0.6467649,
1.50260927,
11.59292466
],
[
5.45479779,
6.64568348,
11.85821918
],
[
6.24723381,
1.66382397,
21.07965916
],
[
7.29376986,
1.17893901,
23.5775128
],
[
6.97596394,
5.28552789,
24.83550717
],
[
3.9169722,
5.54424463,
21.852837
],
[
4.86921392,
3.505677,
19.29899219
],
[
5.63654936,
7.61448931,
22.67902115
],
[
5.38224129,
2.10292586,
25.92685429
],
[
4.21647018,
0.70474846,
23.90906729
],
[
1.17494861,
6.01884669,
26.00248598
],
[
3.62289959,
6.5785306,
24.47201083
],
[
-0.00080805,
7.99381111,
21.95363399
],
[
7.1566586,
5.53984453,
21.75865816
],
[
1.10685759,
2.8816096,
25.482286
],
[
3.11591783,
7.71997389,
27.02146746
],
[
0.9800935,
0.19070673,
25.43048157
],
[
3.87283317,
2.59101981,
21.45082268
],
[
6.03691376,
7.60699944,
25.79773692
],
[
3.09517951,
8.16507497,
21.88350989
],
[
3.65348174,
3.65190464,
24.11094542
],
[
1.32019503,
5.19334248,
23.29597415
],
[
4.3240144,
4.99847574,
26.2716763
],
[
1.79688537,
1.47674866,
23.0061971
],
[
1.76507976,
1.12186891,
19.95814773
],
[
5.93471852,
6.88503429,
20.11728703
]
] |
[
true,
true,
true
] |
N48Si48
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_18843",
"sait_semiconductors__SiN_raw__SiN_compound__74_993"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1002206867652330535128524
|
10022068676523305351285240718358931142288495183118341609778435566944969747677913048564538197936341833948656272814618965487836010634557452210959754779594426
| 2025-04-16T17:42:42
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -345.863708
|
[
[
0.46162563,
-0.15469277,
-0.52114251
],
[
-2.36533805,
-0.91369441,
1.06784394
],
[
1.705466,
-0.43408433,
-1.55640663
],
[
-1.81400066,
0.22388807,
-0.11946002
],
[
-1.15718682,
-1.17103892,
-0.42166702
],
[
0.02315316,
1.7414826,
0.59686349
],
[
0.27789624,
-1.93783486,
-0.12502299
],
[
0.80597582,
1.46343684,
-0.88861221
],
[
0.95552186,
0.18942135,
1.27209843
],
[
0.81897081,
-1.15805318,
0.16787408
],
[
-0.21558104,
-2.38998953,
1.54505553
],
[
-0.14649841,
0.02616266,
-1.05803218
],
[
0.5427713,
2.24926456,
-2.64077471
],
[
-0.68912915,
-1.11310428,
-1.66727549
],
[
-3.15834779,
2.26594019,
2.31792396
],
[
0.32803764,
-0.87720068,
-1.01329235
],
[
-2.23956326,
-1.89610727,
1.89884787
],
[
0.82008717,
2.59586927,
1.79780869
],
[
1.98872132,
-3.52369975,
0.98227466
],
[
-2.1651808,
-3.75824546,
1.14436868
],
[
1.24731711,
0.98440587,
-2.50670577
],
[
5.27904226,
2.43559859,
-1.48894718
],
[
-0.84279845,
3.74108104,
-0.44316491
],
[
-2.99433861,
4.74542637,
1.33866362
],
[
2.31595245,
-1.19837396,
-0.45560079
],
[
-3.50793217,
4.0228704,
-0.21335716
],
[
2.34024626,
0.84463639,
1.33773048
],
[
-0.55820877,
-3.32233317,
-0.69033648
],
[
-1.50802321,
-2.35273522,
1.3349885
],
[
0.83459174,
0.40996979,
-0.74437632
],
[
0.57604581,
-2.12985496,
-6.01125402
],
[
-0.99919558,
-1.32988918,
-1.17248775
],
[
-2.24954965,
-0.29671198,
1.00842077
],
[
-0.83916329,
2.69681221,
-1.07834995
],
[
0.7813068,
0.84331151,
-2.27053084
],
[
-4.07195093,
0.63493167,
-1.031765
],
[
-0.69379669,
-3.57018396,
2.38213764
],
[
3.0961488,
3.9990203,
-1.68187172
],
[
1.56334634,
0.77165496,
0.64528278
],
[
3.2228493,
-0.05610662,
1.59756226
],
[
0.7514436,
-1.11947686,
2.11472694
],
[
1.85482438,
-1.08225244,
1.61040958
],
[
0.29973892,
2.02838096,
-0.6071109
],
[
3.76628808,
-1.18994729,
2.07478806
],
[
1.24588528,
-1.65076171,
1.09024691
],
[
1.37165194,
0.68719333,
-0.42465278
],
[
-2.47082567,
1.16875664,
0.55123716
],
[
-4.5936642,
-2.14160546,
0.95893614
]
] |
[] | null | null | null | null | null | null | 6.403381
| 3.033674
| null |
CO_5274907678344774129664772
|
5274907678344774129664772545244015708666546501404569189518465727550512790135184869568052291773860591249607746163177681953348532080694726545817533630303707
|
5210382078641841324639908324385790423952306412328176429028910332816939424883537053026499552709079158359015751151176104456369859658502137608084468032024556
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
5.38922352,
3.28984489,
7.11953851
],
[
6.82794261,
2.91121742,
1.35793264
],
[
0.19265847,
1.53501542,
5.18775367
],
[
2.60543421,
7.55807147,
0.56942977
],
[
5.62024706,
3.46196211,
3.95479955
],
[
6.67040149,
5.23713119,
0.0166859
],
[
0.58431352,
4.78611856,
5.22944587
],
[
3.91167678,
3.34898643,
1.35612598
],
[
1.91417248,
8.45691157,
3.42480143
],
[
6.30284741,
7.58700881,
1.46775375
],
[
8.38942073,
0.27519099,
8.00982324
],
[
8.21228911,
2.80399521,
7.49350491
],
[
7.89465876,
7.38584601,
4.61703676
],
[
2.4499135,
2.99602797,
3.9201678
],
[
0.38885289,
6.71905989,
1.25783659
],
[
2.4631209,
4.13011565,
7.64552003
],
[
4.81290664,
1.21163187,
2.85552583
],
[
6.18658133,
0.85300474,
5.66826348
],
[
2.47560492,
5.68314553,
2.42113058
],
[
8.44028814,
0.83086579,
2.31090022
],
[
3.61661772,
1.32199475,
5.6333879
],
[
0.93369497,
3.15289096,
1.33596576
],
[
2.80415049,
1.58171675,
8.18550708
],
[
1.09636793,
6.3639722,
7.03129693
],
[
1.88492688,
5.12890138,
6.34704648
],
[
8.40778273,
2.45028294,
2.3657065
],
[
3.46828427,
6.47166127,
5.14714176
],
[
7.13018289,
6.0269166,
1.69601254
],
[
4.74553179,
0.07807479,
6.24909986
],
[
6.08368977,
6.0917176,
7.05057577
],
[
1.04647795,
7.50768983,
8.42665573
],
[
1.99874516,
7.2638176,
2.18582275
],
[
7.88681723,
1.27685234,
6.61177419
],
[
4.84216741,
8.14300925,
2.07413438
],
[
0.6430661,
3.1298414,
4.57675885
],
[
4.15972149,
6.15415202,
2.98139
],
[
8.28200872,
6.3813854,
5.78080937
],
[
7.72907319,
8.26572346,
1.17394893
],
[
0.11746536,
0.17386627,
3.95965271
],
[
5.23555361,
2.75405649,
2.22449846
],
[
1.35843648,
2.82554262,
8.15165666
],
[
5.08494827,
2.38186274,
5.24715275
],
[
3.07799596,
1.16165547,
3.97060083
],
[
5.71949027,
5.20725647,
3.92703259
],
[
6.80245163,
3.59729661,
8.21422463
],
[
3.70361068,
0.20222468,
0.03503417
],
[
2.48482094,
3.78208628,
2.24111439
],
[
4.00699594,
3.33220355,
8.06509323
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_7190",
"sait_semiconductors__SiN_raw__SiN_compound__19_1887"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1002353942174347955361483
|
10023539421743479553614836670383126793698504302117166898651774543309133333422202751918876423783932055515869147739278398693160700705062533029192287905529991
| 2025-04-16T17:52:40
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -348.166268
|
[
[
0.05506787,
0.33468231,
0.20469453
],
[
0.36301542,
0.46350294,
0.09997276
],
[
-0.18223498,
-0.00854738,
-0.18043055
],
[
0.03996362,
0.09765019,
-0.03642314
],
[
-0.27555486,
0.26159324,
-0.00382276
],
[
0.35697247,
0.07661427,
-0.49204822
],
[
0.2937704,
-0.10474397,
-0.13293405
],
[
-0.28629066,
-0.26929594,
-0.21513498
],
[
-0.15519548,
0.58852084,
0.2896744
],
[
0.16417462,
-0.612102,
-0.70506088
],
[
0.38924637,
0.05069079,
-0.14927128
],
[
-0.18451494,
0.14271437,
0.229451
],
[
0.17065025,
-0.01933604,
0.19635506
],
[
-0.12140327,
-0.24241441,
0.07481451
],
[
-0.16429986,
0.04955005,
-0.03906761
],
[
-0.17581821,
-0.00026652,
0.00299012
],
[
-0.34603749,
0.10426514,
-0.0107903
],
[
0.19442085,
-0.29417135,
0.09263085
],
[
-0.06275269,
0.22241412,
-0.08133328
],
[
-0.17486618,
-0.05083194,
-0.17858398
],
[
-0.24013896,
-0.04081339,
-0.41641005
],
[
-0.10870054,
-0.16615265,
0.00939709
],
[
0.14244112,
-0.09969372,
-0.33760068
],
[
0.30444998,
-0.30315795,
-0.20859897
],
[
-0.06793518,
-0.13650958,
0.03966759
],
[
-0.01553755,
0.07715181,
0.04925267
],
[
-0.11515857,
-0.1514992,
0.15976217
],
[
0.31388698,
-0.16421504,
0.18108754
],
[
-0.48136547,
0.47009252,
0.10358378
],
[
-0.35406336,
0.09105104,
-0.25362933
],
[
0.14547246,
-0.06745979,
-0.07362665
],
[
-0.3234766,
-0.44608054,
0.07143592
],
[
0.14547484,
-0.06102663,
0.19368644
],
[
-0.05173864,
-0.24528658,
0.04951145
],
[
0.03138676,
0.10154268,
0.07483547
],
[
0.22051254,
0.15589333,
0.41258807
],
[
0.31870141,
-0.16089514,
-0.0743804
],
[
0.14569692,
-0.07522633,
-0.18247716
],
[
-0.09901042,
-0.05498858,
-0.00590018
],
[
-0.07075369,
0.00029736,
0.08091382
],
[
-0.32754036,
-0.12664825,
0.06703983
],
[
0.70008585,
-0.41428409,
-0.18275996
],
[
-0.33405211,
0.57793824,
0.46500719
],
[
0.21773046,
0.280216,
0.34230913
],
[
0.02001937,
-0.24651952,
0.18013023
],
[
0.17227432,
0.07647451,
-0.07709273
],
[
-0.04118618,
-0.02665465,
0.09600652
],
[
-0.14578862,
0.36596547,
0.270579
]
] |
[
[
-0.00003518515953119568,
-0.00026445310367120297,
-0.00043032199512170043
],
[
-0.00026445310367120297,
-0.0011296496319464957,
-0.0006049566367508438
],
[
-0.00043032199512170043,
-0.0006049566367508438,
0.0005746908349843773
]
] | true
| null | null | null | null | null | 0.948015
| 0.364089
| null |
CO_7931065352597229935133528
|
7931065352597229935133528625821504733221056378952511374447526162169394166036392403858527781524736948338826277802763485046202919142530256190002298554438195
|
7648866315557277639509362607967442073494934622827513039602677998374598983514584213309331032803884633429522448221337458810469678834459859829240785486333259
|
[
[
8.11373887,
-0.07289799,
0.09620778
],
[
-0.07846521,
8.3069386,
0.22284393
],
[
0.41837892,
0.98011436,
38.49343092
]
] |
[
[
3.72403091,
6.05155641,
16.92358689
],
[
5.96129368,
3.86977827,
23.30446151
],
[
6.27263005,
1.88269588,
18.86533344
],
[
0.50864698,
8.71333188,
19.25933228
],
[
4.95455038,
6.84866998,
22.50746729
],
[
1.65703425,
2.06991601,
15.54176799
],
[
6.7423502,
5.3362876,
21.05372534
],
[
0.20863675,
7.7006982,
15.0746151
],
[
5.58436007,
4.66755571,
18.56709385
],
[
0.41866044,
7.22528786,
23.10607397
],
[
6.78471572,
1.55457585,
15.7258838
],
[
6.24822513,
8.29359141,
20.60998307
],
[
2.28408713,
7.17831664,
20.86588683
],
[
4.00216238,
4.90937777,
21.40477226
],
[
2.55675392,
4.48445636,
19.03674476
],
[
7.59609424,
2.49833503,
21.21162631
],
[
4.61518788,
6.76068507,
19.49486565
],
[
0.7791984,
6.25953312,
17.56032145
],
[
4.8447267,
1.56046514,
22.06340775
],
[
3.55524527,
1.05314694,
19.67148796
],
[
4.6650155,
0.48966352,
17.22823108
],
[
7.95913692,
3.53740331,
17.38210117
],
[
6.82818313,
0.83349919,
23.26690795
],
[
1.23002229,
4.71097943,
21.61764183
],
[
0.83748183,
4.68191938,
18.3706024
],
[
3.6041434,
1.99254033,
21.05788509
],
[
3.89440811,
6.60411011,
21.11986607
],
[
3.99840077,
5.34560408,
18.44819069
],
[
0.18454202,
2.46780625,
16.04945789
],
[
7.9663369,
4.13862024,
20.77141117
],
[
7.42621987,
1.26645783,
19.98351646
],
[
1.42305583,
6.89476051,
15.90678579
],
[
5.06370665,
1.97567918,
16.28227541
],
[
5.7415031,
8.36145309,
22.3015267
],
[
2.65835476,
4.11038537,
20.79072629
],
[
3.08900132,
2.77374044,
14.88311463
],
[
3.13937404,
7.77822948,
17.24012419
],
[
5.51389805,
5.11902975,
22.32816343
],
[
2.85516077,
5.02873734,
15.78760316
],
[
5.13575229,
0.52693439,
18.99270027
],
[
2.19222018,
8.24797279,
19.41565566
],
[
6.20247158,
3.2718876,
17.85352352
],
[
1.14185538,
6.40686421,
21.9214248
],
[
8.20497829,
8.43903701,
24.23929769
],
[
6.34569771,
2.41677496,
22.64360559
],
[
6.26032612,
6.03444705,
19.54098579
],
[
7.19194077,
8.21663728,
16.20249984
],
[
7.79438811,
7.33061996,
18.34040317
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_19770",
"sait_semiconductors__SiN_raw__SiN_compound__80_12"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1002428901181835197145888
|
10024289011818351971458883720665842598065246424912090175881300964320256730774404749074014823742116306165385756325577217646414717018525433092122696590943499
| 2025-04-16T19:05:56
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -227.313915
|
[
[
-0.61142257,
1.38489621,
-0.78220061
],
[
1.11200203,
0.22127643,
0.98089134
],
[
-1.51757803,
0.91513636,
0.14892433
],
[
1.39256123,
0.56166171,
-0.83374668
],
[
0.07736367,
1.80557229,
-0.3821003
],
[
-0.99852124,
0.497194,
0.40834167
],
[
-0.03765262,
0.13146708,
0.49040158
],
[
2.31004332,
0.09747641,
0.97366446
],
[
0.30682136,
0.97214594,
-0.84195476
],
[
-0.4587708,
-2.58391248,
-0.6649468
],
[
-0.58663856,
1.95465226,
-1.41676423
],
[
0.87904963,
-0.26488763,
-0.57114207
],
[
-0.30024864,
0.01989843,
-0.31831057
],
[
0.08368524,
-0.17620225,
0.03190218
],
[
-2.84147681,
-1.23378448,
-1.90125237
],
[
-0.3400446,
0.46618142,
-0.11568134
],
[
0.15276308,
0.50014445,
-0.70233175
],
[
-0.78417827,
-1.5285329,
2.00923501
],
[
-1.77386663,
-0.05442068,
-0.56578811
],
[
-0.03829529,
0.53638609,
-0.4420599
],
[
0.79586303,
-0.31082226,
-0.99234044
],
[
0.71811943,
-0.77522498,
2.2763243
],
[
0.61093376,
-0.4450818,
1.78037226
],
[
-2.21569414,
-0.05385614,
1.47929798
],
[
2.37067542,
-1.75925832,
-0.59539757
],
[
1.16255272,
-1.49723472,
1.24449413
],
[
-0.29356688,
0.28648693,
-0.49574018
],
[
0.82181644,
0.33404339,
-0.20589805
]
] |
[] | null | null | null | null | null | null | 3.634691
| 1.661973
| null |
CO_6389333603425441899653996
|
6389333603425441899653996427386377247217789079832152875881491429188864665510942835098306112527869208189761577982103822695393291981840612882683867722432748
|
11401395171380080194108933447901519342486097935502173047606846175709228179523407060253033022539931558210877759093089673927972463889993128340166236997585553
|
[
[
7.809186,
0,
0
],
[
-3.904594,
6.762953,
0
],
[
0,
0,
5.659951
]
] |
[
[
2.27806513,
2.91352878,
3.8671335
],
[
4.11983344,
0.62498288,
3.67589553
],
[
5.3049899,
3.29414764,
3.71656013
],
[
1.29010494,
3.44011692,
0.97100987
],
[
-1.58721728,
3.88180497,
0.86583049
],
[
0.32187268,
6.21655611,
0.84598795
],
[
-2.209303,
6.17639742,
2.53701695
],
[
-0.39070921,
1.67080891,
2.45828646
],
[
2.57455126,
5.53803349,
2.66215835
],
[
6.51360707,
1.21149329,
5.33073995
],
[
1.65468488,
0.47605204,
5.40399998
],
[
3.53514474,
5.05235899,
5.45889607
],
[
1.0931663,
6.49095907,
2.42486377
],
[
-2.16637088,
4.42632968,
2.4281299
],
[
1.19707909,
2.69618918,
2.55244925
],
[
5.06861247,
4.12532626,
5.25418023
],
[
4.96987263,
0.3715467,
5.26080916
],
[
1.66019617,
2.30816806,
5.29876717
],
[
-1.33407364,
6.72768481,
3.96962271
],
[
6.51211695,
2.0796959,
3.85777885
],
[
2.48557095,
4.65142578,
4.14116365
],
[
-1.16624396,
2.23965394,
0.9803446
],
[
-1.39615062,
6.71653601,
1.07528547
],
[
2.75875101,
4.53435088,
1.20359549
],
[
3.82175405,
2.37413763,
3.48186415
],
[
-0.02027481,
4.57424351,
0.44880248
],
[
3.92930578,
6.71882358,
2.63390201
],
[
3.8674072,
6.75781525,
5.45057158
]
] |
[
true,
true,
true
] |
N16Si12
|
N4Si3
|
A4B3
|
[
"N",
"Si"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_12729",
"sait_semiconductors__SiN_raw__SiN_compound__43_804"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1000078505889122194380294
|
10000785058891221943802940643313400703325255899705847891280726663820000978049218426629307833442687528113164195029849229455278500831338541952622891329983373
| 2025-04-16T15:09:27
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -359.415164
|
[
[
-0.04303514,
0.25693801,
0.05409134
],
[
0.01023324,
0.02535428,
0.0308986
],
[
0.05775622,
0.0169963,
0.09361569
],
[
0.03899601,
0.02527969,
0.13187941
],
[
-0.06626997,
-0.13479183,
-0.01568588
],
[
-0.00304842,
-0.03943397,
0.07954232
],
[
-0.15813898,
0.00837439,
-0.0398563
],
[
-0.02257417,
0.07718354,
0.05997098
],
[
-0.03822038,
-0.06472921,
-0.09759636
],
[
-0.14374128,
-0.07566549,
-0.07114298
],
[
0.11007058,
0.04168305,
0.123402
],
[
0.00710502,
-0.07019081,
-0.07243516
],
[
0.0396975,
0.26922153,
0.32655778
],
[
-0.09019716,
0.06811781,
-0.08764214
],
[
-0.05607772,
0.01245405,
-0.00236507
],
[
0.06918914,
-0.02990564,
-0.08048371
],
[
0.19252502,
0.0138325,
0.05178235
],
[
-0.19639801,
-0.22081311,
0.07471082
],
[
0.05153412,
-0.02134709,
-0.09140991
],
[
0.11087779,
-0.01857612,
-0.13836153
],
[
0.07374133,
0.17925821,
-0.11676132
],
[
-0.27961922,
-0.17602405,
0.0541792
],
[
-0.02382677,
0.08190261,
-0.04942632
],
[
-0.08508197,
-0.03756144,
-0.02602616
],
[
-0.13677958,
0.2170371,
-0.12588307
],
[
0.1557662,
-0.05775227,
0.0115083
],
[
0.06386271,
0.10707719,
-0.21976552
],
[
-0.1700313,
-0.12270749,
0.14227929
],
[
0.04541727,
0.02893773,
0.2073946
],
[
0.0371896,
-0.10487567,
0.09503532
],
[
-0.03531088,
-0.0710064,
-0.01436628
],
[
0.17777478,
0.05765424,
-0.02166314
],
[
0.05880666,
0.03824232,
0.0077161
],
[
0.00677449,
-0.09702944,
-0.08736633
],
[
0.03817921,
-0.0022172,
0.20787583
],
[
0.07983016,
0.13263341,
-0.04664239
],
[
0.08234146,
-0.14908138,
-0.12042213
],
[
0.10909403,
-0.15446105,
-0.26012316
],
[
-0.09233729,
-0.07804595,
-0.09242709
],
[
0.0948581,
0.16047591,
-0.0911481
],
[
0.02057433,
-0.15093056,
0.00229813
],
[
0.12684758,
0.06763046,
0.05045247
],
[
-0.04344803,
-0.02889357,
0.22443354
],
[
-0.10687223,
0.22308076,
0.27954748
],
[
0.09648114,
0.17394255,
-0.07904273
],
[
-0.04310416,
-0.01760683,
-0.04233467
],
[
-0.11171544,
-0.30459272,
-0.13247811
],
[
-0.00969561,
-0.05506834,
-0.08631601
]
] |
[
[
-0.0007991688765004353,
0.0019159317831433933,
-0.00015467983166316343
],
[
0.0019159317831433933,
-0.000842444380024747,
0.0006886443327634406
],
[
-0.00015467983166316343,
0.0006886443327634406,
0.001612727670879268
]
] | true
| null | null | null | null | null | 0.425084
| 0.179309
| null |
CO_6181450472139183080650432
|
6181450472139183080650432302835901343560353304704572080776953877410459837104370438163292422809754102882639168158671067460690325196648848066480382265927194
|
4087401112258339308259852154419923481448631402755164449131834238070535136524145445966969141084887282758049049262876331096784456213309358265169755499198618
|
[
[
8.52355402,
-0.02866325,
0.07169143
],
[
-0.02777222,
8.24364539,
-0.16966925
],
[
0.0727787,
-0.16838325,
8.57611458
]
] |
[
[
2.13899423,
3.43500757,
7.64901749
],
[
6.9820759,
4.27594287,
3.85234558
],
[
1.05992287,
3.27128824,
1.86979791
],
[
2.02209112,
0.99591399,
3.1760125
],
[
6.48865877,
6.31484177,
1.92453294
],
[
2.24335221,
0.59405287,
8.509387
],
[
8.21577266,
4.72224544,
0.23863366
],
[
3.72140621,
7.3089669,
1.43110864
],
[
7.81513462,
1.56110426,
2.02352004
],
[
2.05458741,
7.1178909,
5.501075
],
[
8.36296756,
1.99582383,
7.9588145
],
[
5.99677108,
5.91902991,
7.69510871
],
[
6.64363595,
0.27308328,
6.40772074
],
[
4.19953475,
4.98824437,
5.38516123
],
[
4.87087478,
7.40654948,
4.09408256
],
[
0.39469456,
2.42732453,
4.61128977
],
[
0.76866085,
5.68851845,
3.26625981
],
[
1.974516,
6.10892479,
8.11257794
],
[
4.10029619,
7.50123099,
6.73246789
],
[
7.64329792,
6.95069877,
4.48745246
],
[
5.7434531,
0.95601407,
8.51219259
],
[
6.1794811,
3.6619584,
1.20719858
],
[
6.47233198,
3.22285613,
6.36267426
],
[
0.32179443,
4.9415827,
5.95751955
],
[
2.9601463,
5.79945148,
0.87979498
],
[
7.83207366,
3.66689548,
5.26740696
],
[
2.89803202,
0.66255742,
1.65887468
],
[
5.72097035,
3.43614663,
2.97757294
],
[
6.64958501,
5.31417313,
0.50212576
],
[
8.08282463,
3.06164625,
0.95335909
],
[
7.55852743,
5.79843492,
3.21123947
],
[
3.79310732,
6.69511113,
5.24460262
],
[
5.25113075,
4.49242911,
6.73049263
],
[
5.62740728,
7.67696197,
7.4151427
],
[
0.99709492,
4.78500702,
7.55409903
],
[
0.66146301,
6.29581411,
4.8968982
],
[
1.5144376,
1.8385014,
7.51223742
],
[
6.47840413,
-0.09088957,
4.78392529
],
[
1.90387764,
4.63054305,
2.55092933
],
[
2.07065789,
1.83703392,
4.95039706
],
[
3.59368522,
3.8082443,
4.15593745
],
[
0.6176735,
1.98427129,
2.92300255
],
[
6.35205597,
1.18371186,
2.82821334
],
[
2.48106527,
7.4733931,
7.2318286
],
[
4.62367512,
2.11530901,
0.87565264
],
[
5.18628035,
7.43520755,
2.37455188
],
[
6.81395466,
1.73593637,
7.28843666
],
[
3.75516716,
3.71930755,
8.30186293
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_12314",
"sait_semiconductors__SiN_raw__SiN_compound__30_21"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
PO_1000201467428983918592468
|
10002014674289839185924682734358329922850892746032618624714164841853096175866335994932002428440358734160875824014751102252276267577011551104423736576584135
| 2025-04-16T18:46:47
|
DS_5yfdgzb5zhgm_0
| 1
|
VASP
|
DFT-PBE
| -355.018755
|
[
[
-0.28344624,
-0.41541683,
1.1087393
],
[
2.35342018,
0.59717934,
-1.31700537
],
[
-0.10166599,
0.39921351,
-1.10862202
],
[
1.61964752,
0.69306744,
1.13746709
],
[
-0.04975018,
-0.05906399,
0.93856747
],
[
0.18585331,
-0.41293257,
-1.73421217
],
[
1.0156397,
-0.64470837,
-0.3922956
],
[
0.7571422,
0.10540409,
0.69928951
],
[
-1.50435916,
0.42339517,
-1.14247295
],
[
-1.87558767,
-0.8321628,
1.46758065
],
[
1.44267535,
-0.45207902,
-0.25409946
],
[
1.89419692,
3.06863805,
2.68637282
],
[
-0.72323773,
-2.37323366,
0.90708724
],
[
-0.27307232,
0.17987953,
1.65023511
],
[
-0.66613583,
-0.04802353,
1.88139331
],
[
0.40400694,
-1.01448369,
2.08565374
],
[
-0.02861306,
-0.46453281,
-0.09524562
],
[
0.02171301,
0.15674939,
-0.16446649
],
[
1.30615677,
0.90849421,
0.6685353
],
[
0.36376984,
-0.73135117,
-0.47545304
],
[
0.48959159,
-1.05936049,
-0.16277287
],
[
1.0444265,
0.95859738,
-1.34676887
],
[
-0.83015988,
-1.02563657,
-0.33344518
],
[
-0.79578655,
0.64199837,
-0.64583616
],
[
0.90035156,
0.43702559,
-0.12388685
],
[
0.00945322,
-0.30695745,
1.06371135
],
[
-1.30417279,
-2.01219676,
-1.66299923
],
[
0.79883506,
2.27714892,
1.67516297
],
[
-0.20316736,
3.73075373,
1.6958974
],
[
-0.30777374,
0.32680509,
-0.72506901
],
[
-1.92853958,
0.92866997,
-1.01805327
],
[
0.37481927,
-0.00786591,
0.02192018
],
[
-0.30033241,
-1.7909513,
0.0551586
],
[
1.3502587,
0.00340336,
-1.16690238
],
[
-0.0421192,
-0.02091059,
-1.15423177
],
[
-1.27467704,
-0.1224866,
0.47291534
],
[
0.19672215,
1.1926773,
-0.03430785
],
[
-0.35388605,
0.1645706,
-1.73640405
],
[
0.52108882,
-0.00148109,
0.52053211
],
[
-1.90435008,
1.54496497,
0.29905983
],
[
-1.1381528,
-1.24080908,
-1.0906826
],
[
0.04347772,
1.90919411,
-1.39690115
],
[
0.35482216,
0.61233033,
-0.30976671
],
[
-0.77584806,
-2.10466513,
-1.28502447
],
[
-1.17053517,
-0.62264927,
0.94894426
],
[
-0.82669717,
-1.6973163,
-0.03204762
],
[
-0.54519592,
-1.9646308,
-1.05707626
],
[
1.76362835,
0.17769152,
-0.02807734
]
] |
[] | null | null | null | null | null | null | 4.49679
| 1.746765
| null |
CO_7258577421581211897876958
|
7258577421581211897876958163101184793214122458975963068994868732552269982239872464464580370616076030267235797692712322578839106711394041431002724759844173
|
9435262867381010165843633431885599346868468071814937895911673485683763644474692909617423920934956030062441531151712079050865406984437205844856817859265588
|
[
[
8.52238831,
0,
0
],
[
0,
8.52238831,
0
],
[
0,
0,
8.52238831
]
] |
[
[
3.50199304,
1.37511872,
3.17605976
],
[
4.70688805,
0.43502003,
6.03454371
],
[
7.20487796,
7.85140593,
1.48214508
],
[
0.51629276,
5.55888322,
5.02886107
],
[
3.81971467,
1.24572312,
0.13020317
],
[
4.72306431,
2.90887598,
4.79921781
],
[
7.32506911,
2.52898285,
1.28036442
],
[
2.11305229,
1.47096005,
6.00710366
],
[
0.33927602,
6.14454396,
8.23198392
],
[
4.54050205,
5.47307632,
6.03688268
],
[
6.34228519,
6.52360079,
4.23526368
],
[
6.19896666,
0.5441037,
3.50346571
],
[
6.23268855,
5.37988716,
0.77909202
],
[
0.44296622,
0.64017863,
8.17716417
],
[
6.96057355,
4.70111711,
5.9441562
],
[
0.48883465,
1.98809661,
3.42487915
],
[
2.73760538,
7.54257077,
7.55135497
],
[
4.37427381,
7.34209335,
2.28522465
],
[
0.73661951,
3.5164921,
7.30190978
],
[
6.45092638,
7.35997869,
7.26534575
],
[
1.9611276,
7.81501585,
1.61147147
],
[
7.55202628,
1.32042493,
6.02209062
],
[
0.90606206,
8.33709846,
4.42780642
],
[
7.40429912,
4.17893274,
3.06550469
],
[
0.03023684,
3.19395174,
2.35750106
],
[
6.30612725,
0.56281,
6.99673822
],
[
2.37380047,
4.27540098,
2.02516278
],
[
5.18985461,
3.74416165,
6.17332288
],
[
2.82327473,
6.36453825,
2.39455002
],
[
4.26144216,
3.24380533,
3.10721735
],
[
7.55353091,
5.2097272,
4.34509664
],
[
0.09345506,
5.01483083,
6.72326859
],
[
6.05284179,
7.54396367,
2.79875232
],
[
2.9178567,
6.07042671,
6.62449326
],
[
7.41459535,
0.91756515,
0.63062392
],
[
2.47078917,
4.14525993,
8.0009493
],
[
6.1683216,
3.87198725,
1.6361241
],
[
6.00935136,
6.29238465,
6.00857224
],
[
7.12933159,
6.60180419,
0.19479052
],
[
3.40136026,
0.52236437,
7.09056145
],
[
7.94928045,
0.89206267,
4.3825885
],
[
3.46589655,
0.17694183,
1.68686973
],
[
1.28298284,
7.62038197,
0.01081261
],
[
4.53932528,
3.13512818,
8.48945201
],
[
4.93437019,
1.21376741,
4.44151639
],
[
1.77380192,
6.820725,
4.6310849
],
[
0.64260862,
1.86378939,
6.93879212
],
[
1.82634986,
1.25150539,
4.25476077
]
] |
[
true,
true,
true
] |
N24Si24
|
NSi
|
AB
|
[
"N",
"Si"
] |
[
0.5,
0.5
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"sait_semiconductors__SiN__Trainset_7895",
"sait_semiconductors__SiN_raw__SiN_compound__19_4335"
] | null |
data/MD/1512/MD_3220989785209901592711512.json
| null | null | null |
{"input": {"ediff": {"value": 0.002, "units": "eV"}, "ediffg": {"value": 0.05, "units": "eV/angstrom"}}, "hash": "3220989785209901592711512060749399143158255874818296585998205381974360544737732089417139158924615074837033519915139922028460460046863434186179457886861933", "id": "MD_3220989785209901592711512"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Kim, G., Na, B., Kim, G., Cho, H., Kang, S., Lee, H. S., Choi, S., Kim, H., Lee, S., and Kim, Y. SAIT semiconductors ACS 2023 SiN train. ColabFit, 2024. https://doi.org/10.60732/dbe982a6
Cite this dataset
Kim, G., Na, B., Kim, G., Cho, H., Kang, S., Lee, H. S., Choi, S., Kim, H., Lee, S., and Kim, Y. SAIT semiconductors ACS 2023 SiN train. ColabFit, 2024. https://doi.org/10.60732/dbe982a6This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5yfdgzb5zhgm_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
SAIT semiconductors ACS 2023 SiN train
Description
Training configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects.
Dataset authors
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, Seung-Jin Kang, Hee Sun Lee, Saerom Choi, Heejae Kim, Seungwon Lee, Yongdeok Kim
Publication
https://openreview.net/forum?id=hr9Bd1A9Un
Original data link
https://github.com/SAITPublic/MLFF-Framework
License
CC-BY-4.0
Number of unique molecular configurations
22494
Number of atoms
1283591
Elements included
N, Si
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 17
Size of downloaded dataset files:
62.6 MB
Size of the auto-converted Parquet files:
62.6 MB
Number of rows:
22,502