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_1001812890178941016533097
|
10018128901789410165330975316175134578184840469181846282019265322528298109908976331560761784383324341058447339976931940814867098491989821392439101443369571
| 2025-04-16T18:53:17
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.530911
|
[
[
-0.57244399,
-0.0302043,
-1.23734077
],
[
0.79214381,
-0.26991888,
-3.09719008
],
[
-1.19769975,
1.84191585,
-3.43294337
],
[
2.1490525,
-5.46222535,
-0.89668028
],
[
2.16141719,
1.15526804,
0.04914331
],
[
-1.39869093,
0.37237867,
2.49656113
],
[
-0.39115621,
5.20490822,
3.96521823
],
[
-0.09446108,
0.84299536,
-0.9613708
],
[
0.31416296,
-1.55749337,
1.13419399
],
[
-0.72070851,
2.07575983,
-2.04120985
],
[
0.21132779,
-4.18890531,
-2.82789957
],
[
-0.32645206,
0.93497482,
0.80258584
],
[
-0.98220677,
2.3738413,
-0.86666315
],
[
0.63806757,
-1.15321399,
-0.35262025
],
[
0.38007604,
-1.0026869,
-1.03311489
],
[
-1.78884287,
-1.84726915,
1.39687778
],
[
0.2927796,
0.94218368,
1.73493555
],
[
-1.07019561,
-0.85298642,
-0.08391415
],
[
1.02941353,
-2.42547987,
0.63396743
],
[
-2.88683365,
5.24869798,
-1.03083509
],
[
-0.87069233,
-0.12340451,
-0.84213867
],
[
0.75342967,
-0.88092661,
2.70658974
],
[
0.71402724,
0.27220022,
2.60371832
],
[
0.81940137,
0.33065762,
2.19917386
],
[
-0.38049513,
-1.16539305,
0.28377868
],
[
1.14206568,
-0.95950983,
-0.23702675
],
[
0.70933086,
1.1263948,
-0.29122408
],
[
0.57418411,
-0.80255807,
-0.77457237
]
] |
[
[
-8.30272860471907,
-3.3947283351272026,
2.0958365913783665
],
[
-3.3947283351272026,
-12.65023276644151,
-1.169407910070684
],
[
2.0958365913783665,
-1.169407910070684,
-10.949603354376459
]
] | false
| null | null | null | null | null | 6.554924
| 2.654352
| null |
CO_6593163487068002524018788
|
6593163487068002524018788060986320254936902504596151902776516382915487757068917532411502965762746875765702086602148219950732729606909125299645818532461260
|
1872314922736027426010000201837925258923783424277897998170618374278623980429163151569659655658150865934591531723428530694489555070507623002808400848192533
|
[
[
5.50913,
0,
0
],
[
0,
8.83841,
0
],
[
-0.28955039167421626,
0,
5.037014530411969
]
] |
[
[
0.0311428,
8.20032,
5.07891
],
[
4.94518,
0.628142,
0.394628
],
[
4.99061,
3.75908,
2.46217
],
[
0.46768,
4.94535,
2.23879
],
[
0.926634,
8.4803,
3.89943
],
[
3.9257,
0.301486,
1.42277
],
[
3.90577,
3.99752,
3.46476
],
[
1.53465,
4.75169,
1.14081
],
[
0.856258,
0.649722,
3.14406
],
[
4.00263,
8.17219,
2.24477
],
[
3.89582,
5.17918,
4.16279
],
[
1.68472,
3.68357,
0.512164
],
[
1.97854,
7.57141,
3.83232
],
[
2.96228,
1.30262,
1.48744
],
[
3.04701,
3.07245,
3.78172
],
[
2.25692,
5.91459,
0.95475
],
[
4.97312,
7.32301,
4.54065
],
[
0.155884,
1.4587,
0.710978
],
[
0.0549896,
2.9665,
2.78405
],
[
5.49505,
5.77082,
2.10097
],
[
0.980017,
7.88644,
0.897687
],
[
4.18931,
1.03698,
4.37655
],
[
4.54518,
3.50561,
1.36059
],
[
1.12859,
5.10666,
3.02697
],
[
2.68329,
8.02073,
3.20381
],
[
2.16918,
1.25673,
2.14011
],
[
2.35033,
3.20779,
4.56372
],
[
2.92272,
5.8797,
0.24042
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1001238900310843042602290
|
1001238900310843042602290254669996604848351593568319720193752716483723419776755537606695518008702862506815842947224403392546800891977809479613214898295634
| 2025-04-16T16:28:13
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.765867
|
[
[
3.17065938,
6.14720991,
-1.16915843
],
[
-0.57204547,
-3.88350622,
0.91590931
],
[
-2.35713247,
-1.39099947,
-0.85242849
],
[
3.83211037,
-3.35315378,
1.84899153
],
[
0.90951343,
-1.08665865,
-0.25205948
],
[
-1.81216509,
-5.35984604,
3.03392472
],
[
0.96255633,
-0.33544784,
2.35638916
],
[
-0.29405152,
0.44685301,
0.33219308
],
[
-0.38438187,
0.65054796,
0.68322618
],
[
1.5750967,
2.64402166,
-2.34873138
],
[
0.11722512,
0.58758265,
-0.76702849
],
[
0.57390309,
-0.00786064,
0.91721646
],
[
0.0743607,
0.01273982,
-0.52065913
],
[
-2.60867618,
1.91324214,
0.66366419
],
[
-0.51054312,
0.59156555,
0.40661986
],
[
-2.91816847,
-0.12471295,
2.70384226
],
[
-0.82061005,
-5.09453252,
1.17223605
],
[
1.68930848,
5.39238285,
-0.80852457
],
[
0.13317522,
-0.20781463,
0.40353788
],
[
-2.32130619,
4.75315314,
-0.70030526
],
[
-2.45573482,
-1.6598516,
-2.1480963
],
[
0.33133587,
-0.21642038,
-0.2240689
],
[
0.76977649,
0.15243382,
-0.71928309
],
[
-0.16334276,
-0.28913531,
-2.33838012
],
[
-1.00024204,
0.87133305,
1.35406376
],
[
2.00181976,
-0.19215969,
-0.56780778
],
[
1.1579222,
0.12983459,
-1.69456536
],
[
0.91963715,
-1.09080018,
-1.6807174
]
] |
[
[
-6.658453475814032,
-4.812752230216853,
4.111469242959838
],
[
-4.812752230216853,
12.701307036122376,
0.7124876966398821
],
[
4.111469242959838,
0.7124876966398821,
-8.589618092978558
]
] | false
| null | null | null | null | null | 7.014856
| 2.807792
| null |
CO_1123721363062963315115847
|
11237213630629633151158479604954218989880641271570534652959418462657037150637834833444367899098911803199430194599498350069972456292184747662557021998150409
|
10137151762599060161235532069638988254481035527158126079238793378888126075817860954317013825451597540780816682451715171439910694121559515851634618352467527
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.281395,
8.28577,
5.17026
],
[
4.80695,
0.411569,
0.0422947
],
[
4.92226,
3.8267,
2.56475
],
[
0.438124,
4.93623,
2.40777
],
[
1.10475,
8.40488,
3.84751
],
[
3.93258,
0.419588,
1.20472
],
[
3.86587,
3.94859,
3.65703
],
[
1.45254,
4.79495,
1.20253
],
[
1.05973,
0.539058,
3.00073
],
[
3.68935,
8.11061,
1.93181
],
[
3.93593,
4.80737,
4.54443
],
[
1.32322,
3.87652,
0.382461
],
[
1.94549,
7.36643,
3.6931
],
[
3.22823,
1.46502,
1.39624
],
[
2.94029,
2.97285,
3.75985
],
[
2.38113,
5.77864,
1.10659
],
[
5.6003,
7.33198,
5.31391
],
[
-0.22829,
1.28567,
-0.00026914
],
[
-0.109604,
2.82546,
2.55289
],
[
5.35949,
5.75424,
2.43863
],
[
1.36398,
8.77228,
1.03231
],
[
3.85674,
0.260315,
4.1789
],
[
4.16821,
3.74004,
1.7571
],
[
0.940807,
5.04648,
3.48125
],
[
2.54719,
7.40112,
2.8183
],
[
2.36613,
1.31789,
2.00613
],
[
2.27143,
3.19331,
4.58169
],
[
3.20612,
5.6505,
0.64463
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3237/MD_1275013719955186013193237.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"}
|
PO_1004761698313122751080371
|
10047616983131227510803714028682032877650564083164218238478620225172514852572751043000457792720026423930317988259230923899337279919370647391599406872015745
| 2025-04-16T20:51:28
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.018418
|
[
[
-3.7473169,
-2.31401222,
1.50270109
],
[
2.50721193,
1.95134513,
-5.12421386
],
[
0.27943942,
0.81326415,
-0.44609968
],
[
-0.26308746,
-0.81054315,
-2.89758781
],
[
1.37268755,
5.26865463,
-3.31077427
],
[
-1.32380855,
-3.89130824,
5.23668887
],
[
-0.75459721,
-0.43826038,
0.26779952
],
[
0.4736308,
-1.1748524,
-2.29365216
],
[
1.47436315,
-4.52241403,
3.17963973
],
[
-0.87452687,
3.33854759,
-2.91100846
],
[
0.38221648,
-0.71519632,
-0.13135848
],
[
-0.71138646,
2.59329224,
2.60398674
],
[
0.2582489,
1.33187744,
-1.15188139
],
[
-0.23292326,
0.94348234,
0.40949924
],
[
1.02764204,
0.62699202,
0.44081632
],
[
-0.59730965,
-1.23972702,
0.98816659
],
[
0.92520436,
1.96699441,
-0.12103755
],
[
-2.14669325,
-1.52539982,
-0.18852647
],
[
-0.66950806,
-0.26600283,
0.42435508
],
[
1.03855869,
-0.93325783,
1.10536626
],
[
0.80285349,
0.37575633,
-0.01869218
],
[
1.29230687,
-0.71187445,
2.82050662
],
[
-0.33852237,
0.31860711,
0.52281783
],
[
0.36499703,
1.29646537,
1.36450527
],
[
-0.95583598,
-0.86142967,
0.45282903
],
[
0.78012801,
-1.04506152,
-1.18248601
],
[
0.44503138,
0.29510516,
-1.44923086
],
[
-0.80900408,
-0.67104378,
-0.09312873
]
] |
[
[
-16.96888331532371,
0.9519394912634065,
5.975540964960394
],
[
0.9519394912634065,
-21.387100573327672,
4.540019112179324
],
[
5.975540964960394,
4.540019112179324,
-15.058720903811656
]
] | false
| null | null | null | null | null | 6.657151
| 2.560384
| null |
CO_1558705381448566525966212
|
1558705381448566525966212597842146371900349779392842924946995745108382586382554321537356840815783497513415848760818088674278137167541226634427912915484175
|
7461292580336233759978388785837671204992924845984139387957512194350526288040570822131461020375459774517555931920302648297655107990640536298026083031975220
|
[
[
5.64038,
0,
0
],
[
0,
9.04897,
0
],
[
-0.2964486435386614,
0,
5.15701642256878
]
] |
[
[
0.134869,
8.41931,
5.25305
],
[
5.11675,
0.562771,
0.528657
],
[
5.2127,
3.8426,
2.56349
],
[
0.349682,
5.13691,
2.15928
],
[
1.02017,
8.62282,
4.12986
],
[
4.10483,
0.333771,
1.507
],
[
4.07999,
4.198,
3.57385
],
[
1.49566,
4.8907,
1.08747
],
[
0.852082,
0.6862,
3.32043
],
[
4.18562,
8.36391,
2.39473
],
[
3.97698,
5.32159,
4.09063
],
[
1.66932,
3.81782,
0.379532
],
[
2.09094,
7.8385,
4.05782
],
[
3.0742,
1.15265,
1.54085
],
[
3.17359,
3.20898,
3.83858
],
[
2.25212,
6.00886,
0.890103
],
[
5.12028,
7.42793,
5.03687
],
[
0.275509,
1.43909,
0.775964
],
[
0.370167,
3.21315,
2.99607
],
[
5.32561,
5.96883,
1.7084
],
[
0.887228,
7.99991,
0.994311
],
[
4.28089,
0.955916,
4.61913
],
[
4.88076,
3.27937,
1.66521
],
[
0.949513,
5.38862,
2.98721
],
[
2.86483,
8.22386,
3.37453
],
[
2.46572,
1.22269,
2.39531
],
[
2.56729,
3.43006,
4.70339
],
[
3.04783,
5.93689,
0.275288
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1005758492756028404278887
|
10057584927560284042788872407375358208313713283871553036178392021884830491598867047633126916627589327121476542608142759186147815923965733105420482681841525
| 2025-04-16T17:33:31
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,913.331761
|
[
[
-0.45982963,
-0.37719409,
1.71396948
],
[
-0.65584161,
-0.54000643,
-0.50204099
],
[
-0.76504772,
0.41868991,
0.49559138
],
[
-0.50305246,
-0.20435804,
-0.04287316
],
[
2.03097094,
-0.91510815,
-3.36905014
],
[
0.49795036,
0.48529925,
0.75699862
],
[
-0.48013698,
-0.54301308,
1.23105108
],
[
0.38076792,
0.47808936,
-0.1849642
],
[
0.66168419,
-0.35487999,
0.42417947
],
[
-0.27664849,
0.38370901,
-0.08047762
],
[
-0.67612145,
0.57168989,
-0.01526593
],
[
-0.29422713,
0.24581709,
0.17307567
],
[
-0.11980651,
-0.32288157,
-0.30186279
],
[
-0.1770398,
0.18469192,
-0.17852436
],
[
0.0610974,
-1.74006234,
-0.36183714
],
[
-0.37880874,
1.76959147,
2.43283246
],
[
-0.11594985,
-2.13681815,
-0.02768179
],
[
0.52814824,
1.98152347,
0.37977033
],
[
0.28412089,
2.84634622,
-0.74111896
],
[
-0.50009312,
-2.74684552,
-2.40911119
],
[
1.20502971,
0.10986122,
0.21741334
],
[
0.26792113,
0.57440652,
2.41834017
],
[
-0.09230547,
1.17667274,
0.62700514
],
[
0.26104214,
-1.8953074,
-0.93402556
],
[
-0.1488731,
0.09104563,
0.02096735
],
[
-0.43095305,
0.53950121,
-0.67153563
],
[
-0.7296215,
0.20385796,
-0.90436376
],
[
0.62562291,
-0.28431809,
-0.16646099
]
] |
[
[
-0.2196138927748591,
0.30473191117368026,
-1.6155964210450284
],
[
0.30473191117368026,
-3.8477106438627344,
2.8436942389926614
],
[
-1.6155964210450284,
2.8436942389926614,
-3.8622888680083887
]
] | false
| null | null | null | null | null | 4.038906
| 1.457163
| null |
CO_9244266477898195883106961
|
9244266477898195883106961004932502863496997250962884109672071763860508130779858812765878290464507166127386469962048471564378218307415813012162299785168415
|
7845016923926883101888529050837917514133954986276415276607109260026626976800410390130756008182652029394780602157144444741527877790619518333448920460679582
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.44923,
0.607031,
2.35458
],
[
2.65735,
4.86025,
2.55095
],
[
3.15671,
-0.500961,
4.19259
],
[
1.61549,
5.63428,
0.701459
],
[
2.52998,
0.526264,
3.63466
],
[
2.25264,
4.68615,
1.38088
],
[
2.17723,
1.70651,
4.42581
],
[
2.58334,
3.43087,
0.607706
],
[
2.78297,
-0.61176,
1.2749
],
[
2.06194,
5.87113,
3.49351
],
[
1.37924,
2.15503,
3.86528
],
[
3.49496,
2.97059,
1.02902
],
[
3.03215,
2.40623,
4.42838
],
[
1.79273,
2.68152,
0.765193
],
[
5.67115,
0.528708,
2.9312
],
[
-1.14049,
4.28226,
2.7103
],
[
-0.598698,
2.00743,
1.37246
],
[
4.99531,
2.70015,
4.15376
],
[
6.10641,
0.792598,
1.72372
],
[
-1.63738,
3.92099,
3.92785
],
[
6.46851,
-0.39541,
0.883723
],
[
-1.95706,
5.01633,
4.82065
],
[
5.37817,
1.35994,
3.35544
],
[
-0.886849,
3.50517,
2.2138
],
[
4.16424,
5.95294,
0.781213
],
[
0.521913,
-1.67162,
5.16574
],
[
-1.12323,
6.12842,
1.55799
],
[
5.78932,
-1.21048,
4.3783
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_4993741431564304696086113
|
4993741431564304696086113099639905899000124280552420723020741588927199827441696558642728466446619677807394297012157362849010776938342084151074279782622687
| 2025-04-17T18:26:41
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.105224
|
[
[
0.20021085,
0.06601027,
-0.57569001
],
[
0.86986032,
-0.33931298,
0.19694632
],
[
-0.00351161,
0.22866243,
-0.08240954
],
[
-0.21324712,
-1.0608427,
4.30233677
],
[
2.08163069,
-3.27057377,
1.72391169
],
[
-0.68339973,
1.42776163,
-1.57544199
],
[
2.47137099,
-0.23302431,
-0.11015201
],
[
0.71174821,
-0.86537014,
-0.14981592
],
[
-0.68774696,
-0.80720277,
-2.95736855
],
[
-1.24281697,
2.30366481,
-0.27969139
],
[
-1.73832761,
1.32372833,
0.2244759
],
[
-1.40430005,
0.46189166,
-0.93536819
],
[
-0.37412959,
0.19474674,
-0.3180263
],
[
-0.31068399,
0.44038668,
0.49887853
],
[
1.54116018,
0.06228397,
-2.43143558
],
[
0.30501728,
1.13065949,
1.64440723
],
[
0.98095413,
-1.56383989,
-0.93521521
],
[
1.02360206,
0.21539116,
1.88103572
],
[
-1.34007952,
-0.64578165,
1.92539935
],
[
-0.54962133,
-2.90321261,
-3.93231298
],
[
0.06377855,
2.40931611,
-2.77724162
],
[
-0.68043756,
1.08989464,
-0.40534434
],
[
-1.40427177,
0.55434445,
-0.24225432
],
[
-0.27903782,
-0.36994769,
1.1317661
],
[
-0.91519428,
0.02374723,
0.85059401
],
[
1.6820536,
0.68370107,
0.86836985
],
[
0.45368392,
-1.05012506,
1.33537697
],
[
-0.55826564,
0.49304238,
1.12426953
]
] |
[
[
1.7248928472406526,
2.209559539402306,
0.17906879775042683
],
[
2.209559539402306,
-7.78262397975341,
0.21955810868188275
],
[
0.17906879775042683,
0.21955810868188275,
-9.55427234080777
]
] | false
| null | null | null | null | null | 4.918721
| 2.069223
| null |
CO_4832379880037767979851715
|
4832379880037767979851715394764447763178052956511462853779456417084284357469836051483937845804210734051743455032431440111829945854934089885454920314303548
|
813695353509466258980669876556487431669108484478559328074435449350699301224938985398489169118400378825088492450490453167013730440380741027709118078617238
|
[
[
6.92372,
0,
0
],
[
-1.4890811454014214,
7.10305307554505,
0
],
[
-0.7217131791433985,
-2.0818304726310393,
5.337393366276796
]
] |
[
[
2.58741,
0.633653,
2.535
],
[
1.51209,
4.64429,
2.61933
],
[
2.87995,
-0.603452,
4.42473
],
[
2.22136,
6.00248,
0.896194
],
[
2.48301,
0.532972,
3.75344
],
[
2.11988,
4.76379,
1.55281
],
[
2.03496,
1.65529,
4.63758
],
[
2.70864,
3.57977,
0.824892
],
[
3.50063,
-0.387635,
1.89611
],
[
1.71312,
5.60653,
3.92524
],
[
1.22129,
1.90853,
4.01419
],
[
3.76488,
3.40957,
1.29269
],
[
2.83455,
2.392,
4.43815
],
[
2.21915,
2.61797,
1.04217
],
[
5.72278,
0.845314,
2.63741
],
[
-1.36987,
3.83936,
2.70604
],
[
-0.75597,
2.17445,
0.808237
],
[
5.62603,
2.52904,
4.47447
],
[
6.16477,
1.00595,
1.44337
],
[
-1.37617,
3.75077,
3.98071
],
[
6.54738,
-0.279358,
0.675198
],
[
-1.62436,
4.90334,
4.80641
],
[
6.02933,
1.84836,
3.82159
],
[
-0.932588,
2.99479,
1.34022
],
[
4.2129,
6.49022,
0.0711437
],
[
0.831822,
-1.86807,
5.04886
],
[
-1.5706,
6.03692,
1.29822
],
[
6.50671,
-1.53495,
3.9566
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_4983205243194823821167751
|
4983205243194823821167751709786197876529464480892187638875786543243941080031309226986770328074733841671347273863736057180897088969348646499318594478260154
| 2025-04-16T21:43:25
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.743181
|
[
[
0.29489304,
0.40304243,
-1.20263164
],
[
-1.09195281,
-0.39829,
-1.65877071
],
[
0.12830452,
1.71059003,
0.25546002
],
[
-0.94052429,
0.91671509,
-0.74640053
],
[
-0.50551995,
-1.29536828,
-1.27135211
],
[
1.60415737,
-0.18889388,
1.76759706
],
[
1.1258271,
0.70156767,
1.02418904
],
[
0.33947393,
0.80145712,
1.57287809
],
[
0.24785444,
0.00152672,
2.18952785
],
[
0.15362861,
-0.35022783,
-1.12554377
],
[
0.72531721,
-0.38757878,
-0.24831364
],
[
-0.66862977,
0.06283881,
-0.51465483
],
[
-1.41674496,
-1.35514259,
0.17660606
],
[
-0.00512267,
-0.94523275,
0.04455749
],
[
2.1171235,
0.03941631,
-1.78050915
],
[
-0.2150582,
0.8466417,
1.85503774
],
[
-0.60904417,
-2.51701863,
-0.64471181
],
[
-0.69041525,
-1.18386824,
2.35233042
],
[
-1.91262636,
2.22429766,
1.77549138
],
[
0.34720524,
0.88113564,
-4.11912041
],
[
-5.80293367,
1.83764654,
-2.11449609
],
[
-1.50741495,
-2.13887529,
1.49070843
],
[
0.19060006,
-0.28927287,
-0.67355806
],
[
0.0323666,
-0.17925429,
-0.37833926
],
[
1.83047753,
1.89643072,
0.11705491
],
[
2.80626219,
1.95389052,
0.32134379
],
[
4.00894191,
-4.15418872,
3.24609866
],
[
-0.58644622,
1.10601546,
-1.71047895
]
] |
[
[
0.14412266629172985,
-2.957165744815259,
5.6468128281191134
],
[
-2.957165744815259,
-2.345969955992806,
-6.920057052231503
],
[
5.6468128281191134,
-6.920057052231503,
-8.102923350157605
]
] | false
| null | null | null | null | null | 6.623145
| 2.344604
| null |
CO_1273576554293118069222073
|
12735765542931180692220736704025097213264724633194845185079082431047473717655053385981552341277228979503989075464872827851409510557923719107695499136704668
|
2042368240230722321196423477100464683728890151796691396900245883603950348185857745646740453901118113469388084597430123798694613475297510070773943545484578
|
[
[
6.92372,
0,
0
],
[
-1.4890811454014214,
7.10305307554505,
0
],
[
-0.7217131791433985,
-2.0818304726310393,
5.337393366276796
]
] |
[
[
2.18151,
0.419797,
2.27996
],
[
2.86808,
4.72825,
2.64427
],
[
2.75334,
-0.798972,
4.09052
],
[
1.4506,
5.35807,
0.954115
],
[
2.44146,
0.302142,
3.58006
],
[
2.34479,
4.63997,
1.33098
],
[
2.1579,
1.64603,
4.25683
],
[
2.91731,
3.51856,
0.441073
],
[
2.41384,
-0.298686,
1.55419
],
[
2.26735,
5.31393,
3.26027
],
[
1.15406,
2.06275,
3.99448
],
[
3.89861,
3.20132,
0.879218
],
[
2.97627,
2.42815,
3.95811
],
[
2.15179,
2.79521,
0.711798
],
[
5.30807,
0.743009,
2.82991
],
[
-1.02166,
4.4605,
2.8189
],
[
-0.105608,
2.14427,
1.78817
],
[
5.18733,
2.92545,
4.19479
],
[
6.29591,
0.995892,
1.81762
],
[
-1.58179,
4.11151,
4.04664
],
[
6.51796,
-0.152717,
0.860847
],
[
-1.99873,
5.26642,
4.8718
],
[
5.29307,
1.56174,
3.43695
],
[
-0.677896,
3.59982,
2.46974
],
[
4.05097,
6.2542,
0.773365
],
[
0.352597,
-1.39095,
5.17433
],
[
-1.28404,
6.35945,
1.30729
],
[
5.74452,
-1.14112,
4.47161
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_4436317475581883420336318
|
4436317475581883420336318533929512491003276818915518128062902270937988630781828754422971185082293732939644510227907821241370374624923674461008879561406692
| 2025-04-16T18:22:24
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.473376
|
[
[
1.73815123,
0.40038056,
1.88351812
],
[
-1.37657018,
1.54306459,
-0.45437632
],
[
0.42210896,
-1.31529228,
-0.42005568
],
[
2.45457911,
-1.40655902,
-0.22278926
],
[
0.22999632,
-0.55030601,
-1.82455859
],
[
-2.01394586,
0.72329298,
2.34662976
],
[
-0.68773461,
-1.11580777,
0.12705317
],
[
-3.17135975,
0.52713317,
-1.69204979
],
[
-1.45917795,
-0.24428497,
0.68468888
],
[
1.63067471,
-1.34270539,
-0.7349694
],
[
0.84881917,
0.99362504,
0.81367989
],
[
1.79809498,
0.27477235,
-0.0434514
],
[
-0.24270992,
1.30284094,
-0.37734758
],
[
-0.39204736,
0.00985684,
0.14818481
],
[
-0.57079129,
1.06561544,
-1.36298703
],
[
0.95990501,
0.53086307,
-1.34329006
],
[
0.89365537,
-1.71843009,
-0.80995102
],
[
0.43978427,
3.46474792,
0.49377798
],
[
-1.00277483,
0.07130623,
2.04061849
],
[
-1.96104976,
-3.00520883,
0.9166773
],
[
3.22064679,
1.2027224,
1.61987453
],
[
-0.00400938,
0.81007726,
-0.97823467
],
[
1.52471591,
-0.39167866,
-0.7970739
],
[
-0.72678557,
0.55892153,
2.0884832
],
[
-3.25719632,
-0.98942077,
-1.60167523
],
[
-1.14982707,
-1.62983165,
-1.10938566
],
[
0.55425137,
0.23187374,
0.16813427
],
[
1.30059713,
-0.00156837,
0.44087545
]
] |
[
[
-2.6476906377093083,
2.788517666874401,
0.7093597573627862
],
[
2.788517666874401,
-11.772474687642463,
-4.062847917295797
],
[
0.7093597573627862,
-4.062847917295797,
-12.480884515634827
]
] | false
| null | null | null | null | null | 3.800408
| 2.156422
| null |
CO_1085794290289339892623841
|
10857942902893398926238415184124969273099550659593441422192473505981392333800905830135517587387674857272105535653635561752250367080661026813370897892425519
|
711672171481325662413620660517132103232588272650472177568983030073312036209289598439944389788525984085253361037859236272485858157028218959726329873486310
|
[
[
6.8898,
0,
0
],
[
-1.4817849666377114,
7.068249636412573,
0
],
[
-0.718176049517563,
-2.0716273830193876,
5.311234702771436
]
] |
[
[
1.97947,
0.585005,
2.2356
],
[
2.73626,
4.83316,
2.67389
],
[
3.13171,
-0.245844,
4.04986
],
[
1.56496,
5.67148,
0.925718
],
[
2.35131,
0.576901,
3.59143
],
[
2.43753,
4.842,
1.34838
],
[
1.8129,
1.63823,
4.44469
],
[
2.92548,
3.59959,
0.650557
],
[
2.71397,
0.0600952,
1.71098
],
[
2.09916,
5.6546,
3.17251
],
[
0.708397,
1.52926,
4.18462
],
[
3.83692,
3.14851,
0.926754
],
[
2.27931,
2.49898,
4.01285
],
[
2.26115,
2.82847,
1.07142
],
[
5.70712,
0.404924,
2.88459
],
[
-0.688567,
4.11272,
2.86608
],
[
-1.08522,
2.0867,
1.34128
],
[
5.30109,
2.56616,
4.23331
],
[
5.99596,
0.878341,
1.60645
],
[
-1.23685,
3.79787,
4.00003
],
[
6.40283,
-0.307747,
0.727405
],
[
-1.71694,
5.01919,
4.90022
],
[
5.18887,
1.13887,
3.42431
],
[
-0.626765,
3.35873,
2.08958
],
[
4.08378,
6.35628,
0.337223
],
[
0.565492,
-1.27544,
5.2749
],
[
-1.66191,
5.95437,
1.40274
],
[
5.94816,
-1.54189,
4.16427
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1010969932249036369862550
|
10109699322490363698625504368206600900932270552688462126636359958594397868269276898233937687427307337779887886506780306421863700631689869734774093888869268
| 2025-04-16T17:41:42
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.188018
|
[
[
0.21389967,
2.15057973,
0.17984411
],
[
2.74091938,
1.31472432,
0.04779785
],
[
1.51830589,
0.62211052,
-2.46816688
],
[
-0.70758868,
2.34493386,
1.7032377
],
[
1.28151466,
1.66104896,
-4.71246413
],
[
-2.34162177,
-0.12255631,
1.49203203
],
[
-3.04106185,
-1.66677198,
2.69248543
],
[
-0.60875132,
-1.07531596,
0.24802259
],
[
-1.28904722,
-0.87420163,
2.3865009
],
[
1.16000582,
0.48810586,
-1.14325867
],
[
0.35719193,
0.48429369,
-0.26087888
],
[
0.8143021,
3.14006015,
1.99969243
],
[
1.45066837,
-2.11021905,
-0.39280198
],
[
2.4067684,
-0.22108487,
-2.55486837
],
[
9.78910305,
1.26970429,
-5.75594828
],
[
-3.60115323,
-1.41312896,
2.07449716
],
[
0.050976,
-0.5946897,
0.69444005
],
[
-0.5689694,
-2.03348471,
1.03003496
],
[
-0.98938863,
0.23387046,
0.3965491
],
[
2.08576065,
-1.90885918,
-0.39914257
],
[
-1.31282813,
-0.97360591,
0.04974135
],
[
-0.87784205,
-0.34370983,
-0.3756018
],
[
0.8012013,
-0.33213369,
1.37872322
],
[
-0.78461099,
-1.52655733,
-2.56418734
],
[
-2.3427312,
1.79872953,
1.93362688
],
[
-1.03621075,
-0.80438587,
1.60031948
],
[
-7.24333896,
0.74167149,
3.50148669
],
[
2.07452673,
-0.24912765,
-2.78171277
]
] |
[
[
-0.6566180755624562,
-2.0090926876555,
-3.658777770060348
],
[
-2.0090926876555,
-9.732181896186194,
-2.9923500792558593
],
[
-3.658777770060348,
-2.9923500792558593,
-0.5407811296193019
]
] | false
| null | null | null | null | null | 11.426707
| 3.122118
| null |
CO_2735694782684857683168324
|
2735694782684857683168324277783628127342608903633558092893235420409117557370907090485030534954362736414797651777348841407714709416398079647084893578054549
|
12890092292177942259529653096452398612654482161629848191426798111031445027437567228949537536542351937496428502903870031470969658965780050621565350204491888
|
[
[
5.37137,
0,
0
],
[
0,
8.6174,
0
],
[
-0.28231009670567725,
0,
4.91106246123973
]
] |
[
[
0.42854,
8.20793,
5.03274
],
[
4.88196,
0.596291,
-0.0380087
],
[
4.61025,
3.67564,
2.48701
],
[
0.131346,
4.94607,
2.30833
],
[
1.35081,
8.23223,
3.89872
],
[
4.00336,
0.485838,
1.14889
],
[
3.66454,
3.8609,
3.56096
],
[
1.1684,
4.70555,
1.18978
],
[
1.47361,
0.544674,
3.03355
],
[
3.91325,
8.12315,
1.916
],
[
3.44006,
4.9212,
4.1058
],
[
1.03684,
3.72558,
0.384986
],
[
2.10409,
7.16509,
3.74708
],
[
3.12307,
1.51983,
1.37235
],
[
2.94601,
2.70171,
3.99893
],
[
2.25133,
5.59997,
1.25469
],
[
5.4159,
7.21266,
5.13968
],
[
-0.124597,
1.69337,
-0.273493
],
[
-0.0659835,
2.79711,
2.47249
],
[
4.72246,
5.88189,
2.15374
],
[
1.44468,
8.59858,
0.902549
],
[
4.1366,
0.360491,
3.93457
],
[
3.99269,
3.63111,
1.51084
],
[
0.626682,
5.38966,
3.34466
],
[
2.808,
6.97764,
2.9378
],
[
2.6397,
1.34254,
2.17307
],
[
2.16217,
2.60782,
4.33951
],
[
2.64008,
5.492,
0.416569
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1014299324634884192988786
|
10142993246348841929887864714660488180192320474582977054387079922389177312376770142472233370796726359540177826714838618258270580805113630155110790764427334
| 2025-04-16T17:18:25
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.853619
|
[
[
-1.49164945,
-3.03782483,
0.94246521
],
[
-0.51953941,
2.8091534,
-0.12427175
],
[
-0.4396876,
1.11698405,
0.25186947
],
[
-0.71084267,
-1.40860948,
3.48445518
],
[
0.07595402,
3.88577805,
-0.86752678
],
[
0.35971007,
-2.81310081,
-0.20813782
],
[
-1.31595228,
0.46530685,
-0.91328575
],
[
0.95942602,
-0.09209309,
-1.49598074
],
[
-0.38783357,
-2.84849952,
1.77334939
],
[
-0.47615383,
1.96926316,
-1.87970774
],
[
0.67136774,
0.96461399,
0.44036483
],
[
-0.54380035,
-0.73359926,
-0.0579838
],
[
-1.05492608,
-1.64530969,
0.98937475
],
[
1.91522266,
-0.6488752,
0.98529055
],
[
-1.45795076,
0.37294868,
0.88280866
],
[
0.56446174,
0.57403036,
0.71533002
],
[
0.91924531,
2.68494619,
-0.93965217
],
[
0.06141134,
-1.63190216,
0.01467509
],
[
1.24541558,
-0.29643854,
-0.58133101
],
[
0.79930639,
0.03276564,
-0.1237061
],
[
-1.0384327,
1.1796038,
-1.54784659
],
[
1.72974115,
-0.68213552,
0.93442743
],
[
0.21831528,
0.00659411,
1.05619415
],
[
-0.69967534,
-0.04826811,
-2.92682846
],
[
1.00722258,
0.79529753,
-0.88711268
],
[
-1.21320659,
0.55466095,
0.08794127
],
[
1.33336174,
-1.23685715,
-0.6363583
],
[
-0.51051098,
-0.28843289,
0.63118395
]
] |
[
[
-6.109835435401079,
2.712404828962332,
0.031076120082756484
],
[
2.712404828962332,
-7.644725540358095,
5.029152100059424
],
[
0.031076120082756484,
5.029152100059424,
-10.535705465158296
]
] | false
| null | null | null | null | null | 3.982166
| 2.077472
| null |
CO_4510264491463660588823745
|
4510264491463660588823745230330005086946543256926263239713623973215306809836312525005810389021021314307615411294978101499876842925189453831996950504208867
|
13237002178614857212374006757205463703992781859799478395921715421607040418107642104035705296464545687354682770714384029435069713549184443341995463739123461
|
[
[
5.50913,
0,
0
],
[
0,
8.83841,
0
],
[
-0.28955039167421626,
0,
5.037014530411969
]
] |
[
[
0.2574,
8.17692,
5.3307
],
[
4.86565,
0.330083,
0.389862
],
[
4.98292,
3.81601,
2.23089
],
[
0.432559,
5.07857,
2.13494
],
[
1.16571,
8.37836,
4.12882
],
[
3.93322,
0.302373,
1.59431
],
[
3.9675,
4.09521,
3.32769
],
[
1.45164,
4.92902,
1.08141
],
[
1.18423,
0.641813,
3.43648
],
[
4.08121,
8.28387,
2.54021
],
[
3.95869,
5.05364,
4.08927
],
[
1.44751,
4.02255,
0.244013
],
[
2.09504,
7.4892,
3.95955
],
[
2.81227,
1.02347,
1.41197
],
[
2.95735,
3.24165,
3.36241
],
[
2.38193,
5.86263,
0.972507
],
[
5.29837,
7.02805,
5.38094
],
[
-0.31364,
1.45123,
0.354988
],
[
-0.196239,
2.86386,
2.65196
],
[
5.21141,
5.90809,
2.00147
],
[
1.20026,
7.97796,
1.24357
],
[
3.78904,
0.394426,
4.56982
],
[
4.49162,
3.63801,
1.23176
],
[
0.871183,
5.22812,
3.27171
],
[
2.76803,
7.70185,
3.28304
],
[
2.3558,
0.845101,
2.29367
],
[
2.22856,
3.68077,
4.02497
],
[
2.98008,
5.70986,
0.161654
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_4498255524070614906568215
|
449825552407061490656821539890753336105018765148974537867102838862378012106867000818373917329311608819030184898096607333734148924744515553952085812502107
| 2025-04-16T17:09:36
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.91411
|
[
[
-2.05970406,
4.19488467,
1.78838829
],
[
-0.6681608,
0.51481244,
0.53694784
],
[
0.73737775,
0.47560335,
-0.6533443
],
[
-0.30495583,
0.11455889,
-0.24545251
],
[
-0.79774882,
0.31613808,
2.88599881
],
[
0.36851738,
-1.03905465,
1.64739074
],
[
-1.62468558,
-1.06321429,
-1.03509927
],
[
-1.72398214,
0.4799768,
-1.47347895
],
[
2.59212213,
-4.44104553,
-2.75132952
],
[
0.81371537,
-0.67718717,
-2.62385238
],
[
0.4434697,
-0.41777254,
0.49258858
],
[
0.96002791,
-0.38220157,
0.97909419
],
[
1.19828596,
0.82105845,
-0.20896546
],
[
0.68345424,
1.28123595,
0.73327915
],
[
-1.59132705,
-0.44831006,
1.31837169
],
[
1.78688343,
-0.68471768,
-1.10178419
],
[
0.87032132,
1.54920696,
-0.14854734
],
[
0.67549719,
1.2875984,
0.41619465
],
[
-0.51896683,
-0.81124429,
-2.02592695
],
[
-3.50076884,
-3.54045074,
-2.12564671
],
[
3.00854715,
-1.99682822,
2.90121384
],
[
-1.11724064,
1.389771,
-2.77091697
],
[
1.54041919,
-0.44268654,
-0.3591691
],
[
-2.35192829,
1.18344349,
2.05998405
],
[
-1.52839979,
0.1949676,
-0.62607954
],
[
1.5016693,
2.02826408,
1.54829319
],
[
-0.88055842,
1.28045202,
0.07785869
],
[
1.48811933,
-1.16725916,
0.76398971
]
] |
[
[
1.1667521074432108,
6.646943562221918,
2.569130721177879
],
[
6.646943562221918,
-7.7580867795963435,
-7.468920551238659
],
[
2.569130721177879,
-7.468920551238659,
-8.806379018893024
]
] | false
| null | null | null | null | null | 5.831963
| 2.406683
| null |
CO_6218313372709276032748112
|
621831337270927603274811274730536691374723942806112478075344884928732257566960479655053692973205147513014805300512659147805026016346833707427203892916762
|
13257915308469944072996787447181927319391403674234160643386551516481862978695509198045551359357327844250068951450462970403420674614863341137774552849369317
|
[
[
7.08867,
0,
0
],
[
-1.5245546084626647,
7.272264734476822,
0
],
[
-0.7389063788370357,
-2.1314254198741085,
5.464544806269633
]
] |
[
[
2.53378,
0.743622,
2.34208
],
[
2.14491,
4.49756,
2.7115
],
[
2.37266,
-0.639794,
4.1272
],
[
2.00932,
5.87502,
0.894611
],
[
2.33628,
0.491579,
3.61646
],
[
2.17798,
4.76076,
1.35799
],
[
1.99621,
1.72568,
4.50739
],
[
2.56938,
3.49366,
0.531271
],
[
3.00317,
0.0426566,
2.04343
],
[
1.6973,
5.17807,
3.44113
],
[
1.06573,
2.1672,
4.05262
],
[
3.5117,
3.09803,
0.817725
],
[
2.69562,
2.49845,
4.33025
],
[
1.82464,
2.62655,
0.534136
],
[
5.78109,
0.819917,
2.85816
],
[
-0.603664,
4.35211,
3.15285
],
[
-0.155284,
2.11137,
1.48533
],
[
5.34781,
2.85463,
4.38474
],
[
6.46645,
1.02296,
1.78856
],
[
-1.29254,
4.04904,
4.23007
],
[
6.56659,
-0.169939,
0.749553
],
[
-1.76221,
5.16507,
5.13483
],
[
5.40909,
1.69559,
3.39044
],
[
-0.0920487,
3.52672,
2.49001
],
[
4.13354,
6.62499,
0.500842
],
[
0.759078,
-2.11914,
5.48442
],
[
-1.5574,
6.19015,
1.29522
],
[
6.49627,
-1.20149,
4.49251
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_4488773029793519902961105
|
4488773029793519902961105320932225283125457221868168205526077107511960581851024436815651089796978139217614069007168692282350909971451053108281238736446165
| 2025-04-16T16:09:51
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.598072
|
[
[
0.06939899,
0.73375764,
0.86187704
],
[
1.26280499,
-1.7232594,
-0.9743955
],
[
-0.59796914,
2.21680315,
2.9669616
],
[
1.44881023,
-1.34797024,
-3.60045029
],
[
0.24337249,
-3.69799772,
-2.59984984
],
[
-0.96811429,
0.34084022,
2.57717141
],
[
-3.8597883,
-1.58353712,
2.81469027
],
[
0.80200682,
-2.28665233,
-1.72786373
],
[
-1.11613558,
1.27869441,
2.07139821
],
[
-0.32166389,
0.16572437,
-1.19835461
],
[
2.10689076,
-0.01403129,
-0.75647051
],
[
-0.09674911,
1.17669383,
1.207499
],
[
0.57820352,
4.5748589,
-3.39013603
],
[
-0.04841466,
-0.364761,
2.02692916
],
[
-0.31317668,
-2.9478511,
-3.37643538
],
[
-0.10014219,
2.19844932,
1.14907246
],
[
-1.94450959,
-4.40245762,
0.32949831
],
[
0.92653851,
-0.19753459,
-0.42338397
],
[
2.43490682,
3.61444789,
-0.23068743
],
[
-1.7311586,
-1.19708371,
0.46415808
],
[
-5.85950233,
2.70011673,
-4.43798334
],
[
2.01646991,
-2.26727598,
2.80692399
],
[
0.09540776,
2.951102,
2.21766755
],
[
0.49636553,
-1.07757905,
-0.19499125
],
[
2.16180389,
1.65685215,
1.0565883
],
[
1.46788525,
0.92454333,
-0.31606943
],
[
3.11306742,
-4.1763537,
3.21913395
],
[
-2.26660852,
2.75146065,
-2.54249776
]
] |
[
[
1.2998477752349482,
-5.326489397013982,
4.8932843988563475
],
[
-5.326489397013982,
8.076095758238052,
-5.996432430166952
],
[
4.8932843988563475,
-5.996432430166952,
7.0942265039506225
]
] | false
| null | null | null | null | null | 7.830715
| 3.346276
| null |
CO_1194884107119019581292028
|
11948841071190195812920280104421720496829050959608593570675924417885263469943841305659677468755722097832305641694664750682894300350362931940084476554475976
|
13346132465700350325593592656726668039275069943551101952250189673421217747623203858486768339728967705293463828926418181328401478676315082937275195939948046
|
[
[
6.84403,
0,
0
],
[
-1.4719404599705908,
7.021290440417742,
0
],
[
-0.7134052990646251,
-2.057865830705721,
5.275952858743183
]
] |
[
[
2.08544,
0.336128,
2.37023
],
[
2.31491,
4.64829,
2.57195
],
[
2.95707,
-0.738355,
4.09376
],
[
1.85889,
5.75659,
0.754605
],
[
2.34252,
0.332754,
3.60766
],
[
2.46879,
4.75915,
1.33131
],
[
1.88947,
1.45355,
4.41782
],
[
3.20148,
3.78424,
0.503341
],
[
2.7856,
-0.706662,
1.30426
],
[
1.8494,
5.55209,
3.48702
],
[
0.712389,
1.44733,
4.54693
],
[
4.26896,
3.82583,
0.198093
],
[
2.21866,
2.15825,
3.82578
],
[
3.15423,
2.75664,
0.81583
],
[
5.60981,
0.754847,
2.86967
],
[
-1.52082,
3.93598,
2.6387
],
[
-0.204993,
2.24603,
1.4195
],
[
5.38939,
2.81083,
4.59521
],
[
6.12681,
1.03836,
1.67398
],
[
-1.53612,
3.87828,
3.96261
],
[
6.32874,
-0.147357,
0.767112
],
[
-2.00999,
5.09999,
4.69965
],
[
5.73948,
1.41227,
3.51329
],
[
-0.91923,
3.2897,
2.16462
],
[
3.81718,
6.32226,
0.472456
],
[
0.310787,
-1.40806,
5.07794
],
[
-1.4782,
6.21851,
1.26083
],
[
5.82727,
-1.33891,
4.05624
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_4502531241610436262804377
|
4502531241610436262804377989832954896011365463910953406823213976411788470812287580862771106229272865637415146589751085288505059304055519995608058681151354
| 2025-04-16T17:19:38
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.454626
|
[
[
1.18596883,
-0.77831358,
-0.47964616
],
[
1.15313043,
-1.53600691,
0.37798342
],
[
0.78452743,
-0.11922081,
-1.74642582
],
[
-0.76865446,
0.87493388,
2.64015884
],
[
-0.81387504,
0.81968394,
-2.1662087
],
[
-0.52253218,
-0.88438577,
1.15747457
],
[
-1.762677,
0.3522081,
3.09360005
],
[
0.40792264,
-1.54295866,
-2.67732338
],
[
-0.5517466,
-0.34963571,
1.15743189
],
[
0.93546204,
1.62584695,
-2.45365146
],
[
0.33202159,
-0.2876757,
-1.04273467
],
[
0.00284184,
1.20185568,
0.86781063
],
[
-2.26424876,
-0.65239145,
3.10138304
],
[
1.66078748,
0.33394272,
-1.87196743
],
[
0.96605201,
0.70604139,
-1.11566276
],
[
-0.47309087,
0.15988745,
-0.83256311
],
[
-0.29261839,
-0.46410743,
-0.25305167
],
[
-1.05447202,
0.03817601,
0.1677684
],
[
-0.403271,
0.02204439,
0.1554541
],
[
0.17539661,
-0.4394724,
-0.73925029
],
[
-0.03482278,
0.361588,
0.55073822
],
[
-0.06808129,
0.72074142,
0.47889565
],
[
-0.18737898,
0.14348946,
0.40972575
],
[
0.48758573,
-0.35923878,
-0.40371451
],
[
1.66901707,
0.69053326,
-1.37307502
],
[
-0.94229269,
-0.19771251,
1.80736227
],
[
0.07014821,
0.41802888,
0.00300973
],
[
0.30890042,
-0.8578818,
1.18647791
]
] |
[
[
3.3260410852393383,
-3.442042782379597,
0.8515579130978054
],
[
-3.442042782379597,
-2.2719196025140365,
2.340466059915098
],
[
0.8515579130978054,
2.340466059915098,
-2.2620330942350373
]
] | false
| null | null | null | null | null | 3.894999
| 1.677237
| null |
CO_6811578856502602444900666
|
6811578856502602444900666738604137152397775166720328288377594196706832780832352381721722676444641363779139436468911664392725624392498566070434447298761335
|
2672842239329697055588892535154960048555054192879574001769629107004415450286078778120921093866941023797172965281562997869769066111420344990266815872529450
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.391256,
8.46653,
5.05037
],
[
4.91316,
0.612073,
-0.051624
],
[
4.79641,
4.85173,
2.68251
],
[
0.354136,
3.74419,
2.36451
],
[
1.32621,
8.48965,
3.83698
],
[
4.00929,
0.407771,
1.17903
],
[
3.81611,
4.46763,
3.68408
],
[
1.3,
4.15307,
1.34469
],
[
1.58411,
0.788661,
3.24071
],
[
3.92929,
8.17506,
1.97642
],
[
3.46348,
5.30996,
4.54964
],
[
1.50395,
3.3312,
0.403884
],
[
1.74939,
7.34443,
3.2794
],
[
3.17084,
1.42409,
1.32682
],
[
3.32133,
3.21237,
3.77243
],
[
1.83993,
5.36702,
1.36876
],
[
5.62804,
7.45653,
5.37125
],
[
-0.0985761,
1.60909,
-0.201135
],
[
-1.14574,
5.10569,
1.72383
],
[
6.2993,
3.63284,
3.36653
],
[
1.3591,
8.80611,
0.824251
],
[
4.08838,
0.227404,
4.04411
],
[
5.32829,
5.75977,
2.96002
],
[
-0.22065,
2.84981,
2.15002
],
[
2.46739,
7.49935,
2.68231
],
[
2.43383,
1.14506,
1.8775
],
[
2.60585,
3.15526,
4.48146
],
[
2.24213,
5.58138,
0.443583
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_4544394887123067540809597
|
4544394887123067540809597634374397060512915475878432381368063089157177179005119917125765392326173695244660509884430949081575461117332149458795636991238776
| 2025-04-16T16:29:57
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.407453
|
[
[
0.54231528,
0.46880201,
1.95705195
],
[
-0.7051487,
-0.523891,
-0.1796991
],
[
-1.60092395,
3.99806511,
3.1452795
],
[
-0.04453384,
-1.15050945,
-1.16706916
],
[
-0.82199253,
0.62582988,
-0.24698258
],
[
1.82076955,
-0.42281036,
0.4234174
],
[
-0.29170847,
-1.56887719,
-3.69634836
],
[
-4.89607696,
0.52686217,
2.60450559
],
[
-0.11010625,
0.48500228,
1.14860014
],
[
1.52623132,
-3.63916572,
-3.0697348
],
[
-0.05503166,
-0.16036516,
0.70420768
],
[
2.90690498,
-0.18609112,
0.75500755
],
[
0.63988534,
-0.16623525,
0.04935234
],
[
0.88551346,
1.23011649,
-1.93853229
],
[
0.79420661,
-0.64268347,
-1.40316259
],
[
-0.95880484,
-0.70326203,
-0.09937523
],
[
0.30801905,
1.97953343,
-1.49982454
],
[
-0.43041337,
3.45541096,
-0.29110684
],
[
-1.48642368,
-2.73378148,
2.63077328
],
[
0.76515982,
-2.04326802,
2.82760467
],
[
0.4461871,
-0.96941913,
-1.41331588
],
[
2.03512739,
-1.46955313,
1.0706255
],
[
-0.00487173,
0.06115628,
-0.65893619
],
[
1.09813605,
1.38035587,
-0.75150057
],
[
2.68076248,
1.4272235,
1.64631037
],
[
-2.39577899,
-0.77074682,
-0.52507371
],
[
-2.14383341,
0.67309963,
-0.9400998
],
[
-0.50357028,
0.83920119,
-1.08197487
]
] |
[
[
-3.5418116576192147,
-1.9169574695120224,
-0.406807252883312
],
[
-1.9169574695120224,
-5.124868953427829,
-0.26218050623653033
],
[
-0.406807252883312,
-0.26218050623653033,
-4.428570724908348
]
] | false
| null | null | null | null | null | 5.570691
| 2.471733
| null |
CO_6626734548718346409397254
|
6626734548718346409397254144763645594656656985227072878119332463902133763362498344327470368503645491547925998385167617451081735818946165145352271830585179
|
11402994431618230969141297256231694694283035962980399115420099684865717666976820661416469625381573869280928011439082330367467041911251188301967939776717553
|
[
[
6.8898,
0,
0
],
[
-1.4817849666377114,
7.068249636412573,
0
],
[
-0.718176049517563,
-2.0716273830193876,
5.311234702771436
]
] |
[
[
2.2547,
0.710471,
2.19119
],
[
2.50782,
5.01841,
2.53707
],
[
3.08586,
-0.235696,
4.07796
],
[
1.79147,
5.92941,
0.606791
],
[
2.46671,
0.746461,
3.43794
],
[
2.28636,
4.92934,
1.32765
],
[
1.8555,
1.84284,
4.41335
],
[
2.78462,
3.67751,
0.526774
],
[
2.92335,
-0.382505,
1.12823
],
[
1.775,
6.16429,
3.48421
],
[
0.814076,
1.81252,
4.03454
],
[
3.73485,
3.40469,
0.779528
],
[
2.09452,
2.85874,
4.0687
],
[
2.15794,
2.84211,
1.13803
],
[
5.7363,
0.35849,
3.07535
],
[
-1.1347,
3.91278,
2.76953
],
[
-0.434081,
1.83399,
1.58356
],
[
5.00377,
2.47432,
4.30114
],
[
6.2736,
0.678242,
1.84312
],
[
-1.72178,
3.71758,
3.91213
],
[
6.59009,
-0.543828,
0.984575
],
[
-1.83641,
4.90941,
4.93043
],
[
5.5221,
1.18794,
3.64203
],
[
-1.1178,
2.89679,
2.43403
],
[
4.10572,
5.92126,
0.596289
],
[
0.777525,
-1.78489,
5.10748
],
[
-0.973476,
5.89488,
1.57002
],
[
5.99681,
-1.30677,
4.60964
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1052405360281886510581692
|
10524053602818865105816924343139508096756606765738796258503259852512857148226214493577733654925201079773685943808759195522395727968581499532089504677436520
| 2025-04-16T15:44:29
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.870541
|
[
[
-0.62554166,
-0.01298433,
-1.4746272
],
[
0.46016156,
-1.03351932,
-1.9106047
],
[
-0.08848223,
-4.22455162,
4.83167029
],
[
-0.73662519,
-1.39204308,
0.64188849
],
[
1.06420776,
5.32089433,
-2.73031332
],
[
0.44238289,
0.48705994,
0.01985664
],
[
-1.45945692,
-1.6065431,
3.45628668
],
[
-1.40319139,
3.14085257,
-0.69928247
],
[
0.73901811,
-0.54375458,
0.3655457
],
[
0.23478629,
-0.22431469,
-1.61035939
],
[
-1.20112292,
1.40340993,
-1.89747587
],
[
1.30290753,
-1.09486047,
1.42521058
],
[
1.0109746,
-0.5140609,
-0.02233004
],
[
-0.32887816,
0.04949967,
-0.39300561
],
[
0.33318116,
0.43414147,
-4.28149823
],
[
-0.7377953,
0.81733677,
-1.5387292
],
[
0.76927178,
-1.4982721,
-2.19698173
],
[
-1.28464858,
3.23680489,
0.81975901
],
[
-1.10661478,
2.68350894,
5.18986675
],
[
2.4304151,
-1.61125927,
3.21700173
],
[
3.80967568,
-1.92314706,
1.82546362
],
[
0.3815354,
2.9926189,
-0.72522286
],
[
0.51212332,
-1.86895796,
-1.52568727
],
[
-0.31989009,
-1.52075487,
1.21177809
],
[
-1.27925543,
-0.40512965,
-0.70735162
],
[
-2.10196555,
-1.55042618,
0.13804824
],
[
-0.86895452,
0.87940348,
-1.41203341
],
[
0.05178127,
-0.42095222,
-0.01687287
]
] |
[
[
-1.4677375212652755,
0.0520576854833004,
3.8662471783477095
],
[
0.0520576854833004,
-1.0346464989805955,
-0.8189445151493278
],
[
3.8662471783477095,
-0.8189445151493278,
-3.9274631603512193
]
] | false
| null | null | null | null | null | 6.4187
| 2.745411
| null |
CO_1718400345453552040158836
|
1718400345453552040158836614969830401287964583421684093357057480094241647073736821426886917535752758098500887142101956738850003538056409421057954689028671
|
396883913635804918194213414275804455807885768298687175626242013036274578027455007627408666807399129128239162411349617859688390532291023367082106100508469
|
[
[
6.92372,
0,
0
],
[
-1.4890811454014214,
7.10305307554505,
0
],
[
-0.7217131791433985,
-2.0818304726310393,
5.337393366276796
]
] |
[
[
2.73011,
0.6817,
2.55111
],
[
1.74981,
4.63157,
2.7536
],
[
2.80398,
-0.589471,
4.30862
],
[
2.06363,
5.85549,
0.843529
],
[
2.64976,
0.487256,
3.76591
],
[
2.08944,
4.66494,
1.54803
],
[
2.64973,
1.67808,
4.6844
],
[
2.60014,
3.38547,
0.699844
],
[
3.04418,
-0.515959,
1.36494
],
[
1.42549,
5.65471,
3.83574
],
[
2.15228,
2.5553,
4.44329
],
[
3.04414,
2.70232,
1.34097
],
[
3.61326,
2.05795,
4.96867
],
[
1.64962,
2.88958,
0.48277
],
[
6.02315,
0.616223,
2.87733
],
[
-1.83368,
3.98544,
2.49416
],
[
-0.564613,
2.21459,
1.26919
],
[
5.68122,
2.76423,
4.32542
],
[
6.25148,
0.911442,
1.60667
],
[
-1.76882,
3.90798,
3.69064
],
[
6.39587,
-0.157032,
0.611558
],
[
-1.89471,
5.03448,
4.67831
],
[
5.47529,
1.986,
3.818
],
[
-0.977887,
3.10442,
1.58169
],
[
3.94968,
6.50697,
0.526095
],
[
0.688251,
-1.5704,
4.8278
],
[
-1.48357,
6.17222,
1.33149
],
[
6.07425,
-1.21556,
4.11065
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/9937/MD_8804695634554787084129937.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"}
|
PO_1052157331712029359203876
|
10521573317120293592038761420619817362231983157930303136345466191624150946943869024449276461705082122377112012852666786575248385116833159257062537578753432
| 2025-04-16T19:57:46
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.447972
|
[
[
-0.82590138,
2.24623329,
2.97281806
],
[
0.33031515,
-1.334248,
-2.37825229
],
[
-1.50259542,
0.55227702,
-1.56059233
],
[
0.4660931,
-0.81467311,
-0.64512499
],
[
2.44737102,
-3.12262241,
0.10334347
],
[
0.0300341,
0.25059061,
2.99661851
],
[
-1.25535547,
2.97639241,
-2.58059792
],
[
-2.029147,
-0.4009061,
2.3129645
],
[
1.15757767,
-1.64728019,
-0.56911595
],
[
-0.16287482,
1.06608647,
-0.15079217
],
[
1.51890496,
0.28656627,
1.30953841
],
[
0.10364635,
0.54578884,
-1.37438808
],
[
-0.64900916,
-2.14483537,
2.55177379
],
[
0.17643328,
1.16248076,
-2.61691117
],
[
-0.61485538,
3.01119307,
0.3235516
],
[
-1.28078343,
-1.54870045,
-0.17940702
],
[
0.02368141,
1.34524461,
-2.12008181
],
[
1.03491029,
3.30102798,
0.29230754
],
[
0.91457825,
-3.34026818,
1.70322973
],
[
-1.99378043,
-1.75988452,
-1.43160157
],
[
2.26345532,
2.06556977,
1.07607547
],
[
0.91013281,
-0.54187254,
-0.27631296
],
[
0.48035578,
-1.99192847,
-0.51176233
],
[
1.28254695,
1.05310111,
2.29184031
],
[
-1.96409652,
-0.53535299,
-1.4546834
],
[
-0.28642049,
-1.04317073,
0.16456352
],
[
0.0526773,
0.00350673,
1.16268491
],
[
-0.62789448,
0.3596841,
-1.41168606
]
] |
[
[
-2.6679144433970317,
-0.7478357254349074,
-0.6537698913673274
],
[
-0.7478357254349074,
-15.679120362980928,
-0.7125301761654482
],
[
-0.6537698913673274,
-0.7125301761654482,
-17.001226770938644
]
] | false
| null | null | null | null | null | 4.134527
| 2.525236
| null |
CO_5163398744782294366744477
|
516339874478229436674447768442934615984244283840189962128348301681811259806979563806965360666277018792249832355668460818592699611962616695233627239243833
|
6105167089720315511205640139282679016454516106553820766323610523873534276791921331574420248828656562320871896456938513130821725344196013521256477672283522
|
[
[
6.97962,
0,
0
],
[
-1.501102605293597,
7.160396537265291,
0
],
[
-0.7275388191384583,
-2.0986349251681102,
5.3804765926366835
]
] |
[
[
2.04901,
0.671618,
2.24723
],
[
2.60848,
4.82919,
2.71425
],
[
3.25934,
-0.104781,
4.09135
],
[
1.68965,
5.88701,
0.903873
],
[
2.4206,
0.693783,
3.58303
],
[
2.35893,
4.94433,
1.312
],
[
1.8329,
1.67134,
4.46702
],
[
2.97034,
3.74858,
0.582153
],
[
2.49707,
-0.00721795,
1.74802
],
[
2.09885,
5.45133,
3.27015
],
[
0.700018,
1.62053,
4.1732
],
[
3.98315,
3.57536,
1.00865
],
[
2.12704,
2.7299,
3.74868
],
[
2.53286,
2.90582,
1.37463
],
[
5.82837,
0.269671,
2.89207
],
[
-0.674667,
4.10875,
2.95501
],
[
-1.01226,
1.9915,
1.51462
],
[
5.35999,
2.53578,
4.33851
],
[
6.04933,
0.790445,
1.66954
],
[
-1.23538,
3.77377,
4.13768
],
[
6.45293,
-0.408213,
0.697158
],
[
-1.74576,
5.00864,
4.99357
],
[
5.56988,
1.23363,
3.45544
],
[
-0.967848,
3.26515,
2.17397
],
[
4.05283,
6.34285,
0.394739
],
[
0.589535,
-1.47545,
5.33076
],
[
-1.56943,
5.92856,
1.22615
],
[
6.28539,
-1.4602,
4.3254
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_4579130224827391476631107
|
4579130224827391476631107925622461673651423525671515321238016097153716314922156044486710862701180349876944610272275538852511770023306716200386730394192191
| 2025-04-16T21:27:46
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.853661
|
[
[
1.13368054,
0.22081696,
-2.60909321
],
[
-0.84138483,
-0.2360217,
-1.4274063
],
[
0.23240467,
1.14833352,
-0.05189594
],
[
-0.55338851,
0.82505086,
-0.67133251
],
[
-0.28680075,
-3.88492599,
-0.31437687
],
[
-0.50392998,
-0.72612506,
0.93129505
],
[
-2.05920989,
-0.16159698,
2.94693013
],
[
0.02770699,
-0.01755704,
0.08593838
],
[
-0.70896294,
0.55933393,
2.52514152
],
[
1.63038263,
0.05156066,
0.40690191
],
[
1.18435289,
-0.54428552,
-0.18125461
],
[
0.63650614,
0.38120038,
-0.40258271
],
[
1.04986975,
1.51522905,
-0.91398689
],
[
-0.56517008,
0.71684646,
-0.10376462
],
[
-1.5512785,
-1.50547094,
-0.09589164
],
[
-0.95807464,
1.78872331,
1.42827817
],
[
-1.97995561,
-0.38909187,
-0.35758813
],
[
-0.47621014,
0.22571877,
0.65653992
],
[
3.38365016,
0.53927263,
0.35008719
],
[
-0.1485296,
-0.7343837,
-0.80705776
],
[
-2.02790027,
1.21481276,
0.85787846
],
[
-1.33549139,
1.86468581,
-3.67410933
],
[
0.82230826,
0.45364098,
-0.51836287
],
[
0.48253814,
-0.80333351,
-0.11002963
],
[
0.92787574,
-0.88128965,
-0.3237848
],
[
1.81727028,
0.8098798,
0.5253118
],
[
-0.18465773,
0.33556148,
-0.15728909
],
[
0.85239918,
-2.7665844,
2.00550467
]
] |
[
[
-2.077969278875074,
6.281386373848418,
2.1989551960631153
],
[
6.281386373848418,
-5.665852444569024,
-3.524257105658805
],
[
2.1989551960631153,
-3.524257105658805,
-10.227407135043222
]
] | false
| null | null | null | null | null | 4.331243
| 1.91209
| null |
CO_8024647138443231047205709
|
8024647138443231047205709244489017805839139130824806420150813964041819637392398821640084837835543826924530195818770569102084971694174477797362264180933181
|
4270183149534666946123150137995013418923490551043586539580429361768244317543193103559625663100233714385465449590935252556057903582983006494841098667085699
|
[
[
6.92372,
0,
0
],
[
-1.4890811454014214,
7.10305307554505,
0
],
[
-0.7217131791433985,
-2.0818304726310393,
5.337393366276796
]
] |
[
[
2.41351,
0.620257,
2.32691
],
[
2.18037,
4.4854,
2.81124
],
[
2.45338,
-0.682835,
4.11983
],
[
1.97283,
5.68973,
0.93302
],
[
2.33116,
0.475692,
3.61175
],
[
2.31271,
4.63246,
1.46563
],
[
1.81892,
1.56482,
4.42629
],
[
2.8364,
3.46299,
0.632469
],
[
2.86634,
-0.172622,
1.59797
],
[
1.36305,
5.08159,
3.08497
],
[
0.668662,
1.56051,
4.38731
],
[
3.89367,
3.37097,
0.892722
],
[
1.95892,
2.56215,
4.14819
],
[
2.5229,
2.46749,
1.01655
],
[
5.59206,
0.94586,
2.69165
],
[
-0.789458,
4.1657,
2.80601
],
[
0.136716,
2.07083,
1.44272
],
[
5.22074,
2.78619,
4.30264
],
[
6.25963,
1.09833,
1.58964
],
[
-1.44464,
3.95632,
3.97304
],
[
6.29213,
-0.114663,
0.610745
],
[
-1.8574,
5.13644,
4.84722
],
[
5.36651,
1.70454,
3.38717
],
[
-0.547321,
3.3371,
2.30947
],
[
3.71423,
7.06518,
0.31019
],
[
0.507016,
-1.61322,
5.29617
],
[
-1.93862,
6.056,
1.18106
],
[
6.21745,
-0.986001,
4.08056
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1054783973460766109396981
|
10547839734607661093969816289500846138575311037593066387181308300925442775552375575736306544349554777249865209993595720580251498075076072738749523273888582
| 2025-04-16T15:23:08
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.158442
|
[
[
-0.62128006,
0.05091686,
0.38841619
],
[
-0.40954655,
0.61142116,
-0.21397706
],
[
-1.29337285,
1.95913532,
-0.94776889
],
[
-0.26114782,
-1.01335235,
0.72135129
],
[
2.66971085,
-1.57485424,
0.90368191
],
[
1.16059152,
1.13168973,
-0.88010591
],
[
0.72652923,
0.9297907,
0.08248668
],
[
3.00702788,
0.45121052,
-0.72189353
],
[
-0.22094346,
0.7364141,
-0.43655445
],
[
0.02302784,
-0.84423927,
0.93856228
],
[
0.98057155,
0.65160289,
0.184975
],
[
-2.67110208,
0.52722624,
-0.92043214
],
[
-2.01707772,
-2.2006633,
0.92284872
],
[
-1.03433411,
-1.46017914,
-0.04514962
],
[
0.45944911,
0.4730901,
0.35792186
],
[
-0.52547763,
0.0427554,
0.45413746
],
[
-0.0267094,
0.10982368,
-0.45375951
],
[
0.9170753,
2.99761584,
-0.75038522
],
[
0.94826177,
0.89556236,
0.50387573
],
[
-0.75221302,
-2.42687264,
0.54606112
],
[
-2.09543829,
1.53803063,
-1.39070765
],
[
-4.41657067,
-1.71684501,
-1.06130833
],
[
-0.74840007,
-0.62360948,
-0.97210927
],
[
-0.07425066,
-0.15358619,
0.35287016
],
[
1.03974062,
0.08496574,
-0.7248827
],
[
3.20080917,
2.35459324,
0.83434309
],
[
1.33924854,
-2.18315434,
1.44563363
],
[
0.69582151,
-1.34848883,
0.88186917
]
] |
[
[
-8.500142154514226,
1.4683333438162507,
2.7977737854606985
],
[
1.4683333438162507,
-8.702144680764093,
-0.7818868589671526
],
[
2.7977737854606985,
-0.7818868589671526,
-11.604411450354043
]
] | false
| null | null | null | null | null | 4.855927
| 1.948027
| null |
CO_9829913512505977787518120
|
9829913512505977787518120628958663823021073155767370364692552633670708146386231451614785325310050936566631442836445110786778139064899419796167941963829593
|
238934960418504584723052060927148991811785003789276805825003444152375284108836531132337689420680940611362353843999234188188407606587738991017426657195483
|
[
[
7.08867,
0,
0
],
[
-1.5245546084626647,
7.272264734476822,
0
],
[
-0.7389063788370357,
-2.1314254198741085,
5.464544806269633
]
] |
[
[
2.44724,
0.42334,
2.55145
],
[
2.31352,
4.60404,
2.8041
],
[
2.93361,
-0.717136,
4.42743
],
[
1.88457,
5.84413,
0.966016
],
[
2.4252,
0.32216,
3.87373
],
[
2.27864,
4.77463,
1.49279
],
[
2.00408,
1.5865,
4.61852
],
[
2.99525,
3.72121,
0.720405
],
[
2.82131,
-0.441656,
2.1273
],
[
1.97372,
5.49108,
3.19514
],
[
0.892604,
1.64216,
4.40578
],
[
4.21695,
3.85043,
0.964054
],
[
2.65807,
2.51934,
4.14172
],
[
3.01216,
2.81943,
1.28894
],
[
5.75624,
0.674792,
2.71483
],
[
-0.794162,
4.4167,
2.87518
],
[
-0.298445,
2.19111,
1.43936
],
[
5.23,
2.91758,
4.26893
],
[
6.36602,
1.03902,
1.57006
],
[
-1.55533,
4.13049,
3.93881
],
[
6.54247,
-0.0586989,
0.563146
],
[
-2.06396,
5.36686,
4.68126
],
[
5.84904,
1.46293,
3.38795
],
[
-0.587494,
3.58658,
2.33032
],
[
3.92983,
6.87709,
0.48956
],
[
0.172532,
-1.19905,
4.692
],
[
-1.6194,
6.42626,
1.03823
],
[
5.84639,
-1.30971,
3.95665
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/9662/MD_8722039970351817256879662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
|
PO_1017813523877265059568381
|
10178135238772650595683812646677156242431139649291736980392178653077342392346285154633389608890536557955798508981583619883762269303915740952604505462763411
| 2025-04-16T21:13:40
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.653569
|
[
[
-4.74866888,
-2.10526916,
-3.21492608
],
[
2.36336174,
-2.64101836,
2.22940593
],
[
1.89360353,
0.55839059,
3.0994853
],
[
-0.98906468,
0.42703571,
0.06103801
],
[
2.66361553,
-3.76076763,
4.12980154
],
[
3.8615346,
-2.36518722,
0.02367293
],
[
-0.57391209,
1.78517364,
2.87621499
],
[
2.22191502,
1.74671507,
0.80393644
],
[
-0.72882009,
3.16741953,
-3.08439035
],
[
-0.50914264,
2.48294482,
-1.54264242
],
[
-0.21964865,
-2.09574477,
-2.14117412
],
[
-0.88528874,
-0.34774363,
-0.04372625
],
[
-0.8761225,
-0.1081337,
-0.45891355
],
[
-3.98478999,
-1.08216436,
3.52439574
],
[
0.81737277,
-0.01130129,
-1.75305592
],
[
-3.66576559,
-0.98575566,
2.32759562
],
[
1.22203396,
2.44516039,
-1.62407469
],
[
-0.47246249,
1.51617804,
0.97275848
],
[
-0.11373433,
-0.44566002,
0.15119969
],
[
0.62357323,
-0.74769662,
-0.45229013
],
[
2.2196293,
0.50910356,
2.39406741
],
[
-1.04806329,
-0.23792483,
-1.89282654
],
[
-0.97968914,
0.15014143,
-2.30525041
],
[
-0.72542906,
-0.28196296,
-1.09287043
],
[
-0.61270491,
0.44412096,
0.27830197
],
[
0.86625049,
1.76635882,
-1.87482393
],
[
0.62723216,
0.87826423,
0.72868665
],
[
1.75318474,
-0.66067683,
-2.11959664
]
] |
[
[
-3.793465084938077,
-6.552487193901985,
5.19875021272805
],
[
-6.552487193901985,
-5.854738441394596,
2.8481982275823703
],
[
5.19875021272805,
2.8481982275823703,
2.9162765815520744
]
] | false
| null | null | null | null | null | 6.188173
| 2.854981
| null |
CO_9233447450767483281679499
|
9233447450767483281679499772221679517104521651712505024596433756192497268226239735118651770915467494681158642546552875019348468418217174584011654256501178
|
3006015758031020870776499533970706211525325995080363572638857967907998297969913173176982084034489840167253949194323586558393034842635924054637172185557070
|
[
[
5.44572,
0,
0
],
[
0,
8.73668,
0
],
[
-0.2862177670006029,
0,
4.979040238585464
]
] |
[
[
0.193256,
8.16452,
5.07575
],
[
4.75594,
0.564886,
-0.0436088
],
[
4.76808,
3.77564,
2.41836
],
[
0.376342,
4.92196,
2.38906
],
[
1.15027,
8.35591,
3.91886
],
[
3.71401,
0.326601,
1.05314
],
[
3.87052,
3.94446,
3.62205
],
[
1.32337,
4.80913,
1.21539
],
[
1.06863,
0.418869,
3.05655
],
[
3.75777,
8.01237,
1.79545
],
[
3.93618,
4.93818,
4.41671
],
[
1.46549,
3.87369,
0.454838
],
[
2.27058,
7.56779,
4.03156
],
[
3.0468,
1.39115,
1.2605
],
[
2.99525,
2.92632,
3.84
],
[
2.21805,
5.88435,
1.25494
],
[
5.15009,
7.03948,
5.29019
],
[
0.0515332,
1.30353,
0.217241
],
[
-0.102881,
2.85324,
2.53379
],
[
5.28535,
5.91767,
2.45103
],
[
0.629857,
8.33241,
1.09337
],
[
4.16454,
0.972652,
4.02926
],
[
4.10746,
3.57525,
1.64886
],
[
1.01163,
4.9482,
3.33813
],
[
2.86322,
7.61216,
3.19958
],
[
2.38026,
0.959009,
2.1156
],
[
2.14406,
3.11156,
4.30857
],
[
2.95363,
5.85994,
0.684619
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_4647061879950112202005847
|
4647061879950112202005847097414191274051468241877711155200295146032111076684290969542997871490278032287440274905101989095843237818750413408092687291749667
| 2025-04-16T18:41:35
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.007971
|
[
[
0.61671043,
2.61028184,
1.17660847
],
[
-0.07510067,
-0.05243535,
0.99453187
],
[
2.29754919,
-1.02229362,
-1.61327373
],
[
-1.27700777,
2.16559986,
2.11323136
],
[
2.16166968,
0.00180157,
-1.64983664
],
[
0.87857559,
-0.6079152,
0.95324868
],
[
-0.51898482,
2.15172567,
1.86396204
],
[
0.48225352,
-2.86277455,
-2.43005644
],
[
-0.74005041,
1.75347347,
-0.76706629
],
[
-0.43922352,
1.25166182,
-1.66802308
],
[
0.6223157,
-0.90571925,
-0.77022695
],
[
-0.54905466,
0.95078248,
1.57373658
],
[
-0.1687084,
-1.61982259,
1.68579713
],
[
2.88118339,
0.61274939,
-3.21110028
],
[
0.23996372,
-2.16106418,
-1.40491968
],
[
1.74505748,
1.6752556,
-0.50425857
],
[
-1.01338963,
-0.4303041,
0.53737825
],
[
-1.86278705,
-2.4470121,
-1.45649475
],
[
-2.49089159,
1.42987019,
-0.39788865
],
[
-0.17436354,
-2.48064188,
0.72218947
],
[
-1.0452721,
-1.38880349,
-1.01358298
],
[
1.21587231,
-0.16745653,
1.68583569
],
[
0.4045131,
-0.42382363,
2.045401
],
[
-0.87440089,
0.52584607,
-1.61904175
],
[
-0.54255028,
0.9913347,
-0.46160704
],
[
-1.80178812,
-0.63252812,
2.84165293
],
[
0.35603313,
1.39485458,
0.22985182
],
[
-0.32812379,
-0.3126424,
0.54395153
]
] |
[
[
-1.4342129906588887,
3.202292669316169,
-4.536236902211371
],
[
3.202292669316169,
-8.54546469366046,
-0.979414785704728
],
[
-4.536236902211371,
-0.979414785704728,
-4.72198423221178
]
] | false
| null | null | null | null | null | 4.357504
| 2.332204
| null |
CO_6351940211359024469768121
|
6351940211359024469768121103249263049265299854916406615516002663039128201125153992345788129951653845077901433039197527042951465433606096929057250048152491
|
5148974743893687358045408654280797623283098355845839197157732258586448842353526010525677886252326000382386340222108745390520139634072863192407902451599486
|
[
[
5.44572,
0,
0
],
[
0,
8.73668,
0
],
[
-0.2862177670006029,
0,
4.979040238585464
]
] |
[
[
0.273755,
8.34583,
5.15979
],
[
4.9892,
0.84028,
0.150946
],
[
4.81729,
3.80939,
2.42333
],
[
0.512193,
4.86208,
2.3953
],
[
1.17624,
8.34626,
4.02245
],
[
3.89533,
0.524024,
1.24642
],
[
3.77231,
3.97575,
3.47327
],
[
1.39256,
4.66542,
1.26919
],
[
1.21386,
0.409497,
3.11642
],
[
4.01557,
8.39972,
2.13882
],
[
3.71635,
5.00233,
4.20315
],
[
1.29508,
3.75868,
0.373614
],
[
2.1148,
7.38988,
4.03393
],
[
2.86173,
1.37335,
1.11498
],
[
2.86585,
3.04203,
3.56798
],
[
2.36981,
5.48911,
1.24084
],
[
5.42394,
7.31948,
5.25923
],
[
0.174776,
1.85915,
0.563349
],
[
0.107696,
2.85134,
2.61856
],
[
5.7175,
6.04289,
2.26119
],
[
1.23674,
8.6588,
1.06503
],
[
4.15149,
1.01419,
4.11745
],
[
4.39725,
3.77779,
1.33098
],
[
1.10536,
4.75092,
3.39324
],
[
2.82882,
7.35071,
3.36015
],
[
2.13752,
1.45074,
1.67721
],
[
2.28885,
2.82233,
4.34785
],
[
2.9354,
5.40588,
0.375893
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1019838652355220942312131
|
10198386523552209423121318406153488920243962934847246948125106525965033201060583955251379880118428179666641083841609746580539860017754183416840433078505733
| 2025-04-16T21:12:08
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.599592
|
[
[
-1.49952835,
1.73457894,
-1.70070027
],
[
-1.00638363,
-2.39626313,
0.15958021
],
[
-3.16320035,
6.65397762,
-2.4129915
],
[
-3.06035567,
-1.57439633,
-0.89520909
],
[
-1.21840125,
1.40144149,
1.35517988
],
[
-0.68146035,
2.38905298,
0.31581206
],
[
2.22703897,
-0.77270523,
0.60095677
],
[
4.02055867,
-0.53915668,
-2.78982152
],
[
-0.29984525,
0.89574439,
-0.17179526
],
[
-0.05112435,
-1.41205707,
-0.47752783
],
[
0.15148457,
-0.57844392,
-1.2127587
],
[
-1.40828475,
0.92440963,
1.33350495
],
[
2.69808864,
-2.44082936,
-0.89698135
],
[
-0.2376469,
-1.61223347,
-0.89377596
],
[
-0.73766803,
1.70974542,
0.83612692
],
[
-1.21536632,
-0.32010401,
0.72279008
],
[
1.06313176,
0.77075711,
1.35910287
],
[
0.64812418,
1.61801202,
0.67134794
],
[
2.37689783,
-4.59037268,
1.26584301
],
[
-0.40538804,
0.11961959,
-0.03341484
],
[
-0.6551415,
-1.16973925,
-0.71296923
],
[
-0.62528481,
-0.0089783,
0.744655
],
[
0.06133935,
-0.26019265,
0.59612206
],
[
1.94845752,
0.17293658,
2.31044867
],
[
-0.28609704,
-0.02759566,
0.76581956
],
[
1.69213053,
-0.02603783,
-0.75753623
],
[
1.21635182,
0.16131596,
-0.56755761
],
[
-1.55242778,
-0.82248567,
0.48574919
]
] |
[
[
-5.05187308458091,
-7.559173561812067,
8.014150598432225
],
[
-7.559173561812067,
2.6139758841223224,
-1.9484327330965043
],
[
8.014150598432225,
-1.9484327330965043,
-4.062447975283114
]
] | false
| null | null | null | null | null | 7.752663
| 2.339207
| null |
CO_1103471030414458634494462
|
1103471030414458634494462938146050697115913753568848296909940675445772949804434723710550127070905138091049704183037902149682336772842606046998032466120392
|
3085809397201066708140562148194942605406093439170310062591355831741368599846470459757702719050414278218185418607328356032070454399782505209644493205334237
|
[
[
5.41808,
0,
0
],
[
0,
8.69233,
0
],
[
-0.2847652316038549,
0,
4.953771953306854
]
] |
[
[
0.517796,
8.05702,
4.96966
],
[
5.18703,
0.558855,
0.0714971
],
[
4.58568,
3.70911,
2.58559
],
[
0.268943,
4.89808,
2.49195
],
[
1.35856,
8.33293,
3.70161
],
[
4.15024,
0.374358,
1.22721
],
[
3.38129,
3.95281,
3.56221
],
[
1.16209,
4.71617,
1.356
],
[
1.27333,
0.645306,
2.98101
],
[
4.23179,
8.16559,
2.06143
],
[
3.37104,
4.92057,
4.34188
],
[
1.24167,
3.7219,
0.581531
],
[
2.19276,
7.42799,
3.49672
],
[
3.24393,
1.37644,
1.45228
],
[
2.60721,
2.85182,
3.62725
],
[
2.15456,
5.67724,
1.23535
],
[
5.35154,
7.11656,
4.66185
],
[
0.305589,
1.45378,
0.17751
],
[
-0.42818,
2.85047,
2.81275
],
[
5.33796,
5.92392,
2.55528
],
[
1.4701,
8.1726,
0.905401
],
[
4.50546,
0.63481,
3.99238
],
[
4.16362,
3.61857,
1.55947
],
[
0.781143,
4.65867,
3.34567
],
[
2.87775,
7.63828,
2.7369
],
[
2.36609,
1.09939,
2.13684
],
[
1.86646,
3.00496,
4.34662
],
[
2.87934,
5.51423,
0.488388
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_4682437584371338880273187
|
4682437584371338880273187311586038752156238694316472116147339128605394522365409039577375542023172541751131312932200501857605785524763728890944015680912161
| 2025-04-16T16:57:08
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.233326
|
[
[
-0.10305191,
0.9680117,
3.15925936
],
[
0.44231218,
-0.34397362,
-2.80810722
],
[
-0.89124908,
2.60499976,
0.98062348
],
[
-0.37027165,
0.75361299,
-0.26913392
],
[
-0.10888317,
-1.49799442,
-2.72880588
],
[
0.70759279,
-0.55332115,
4.0790896
],
[
-2.42004764,
-2.85838747,
-0.3354643
],
[
0.74463778,
1.07318992,
1.63491677
],
[
0.4187619,
-0.50595421,
0.05959562
],
[
-0.16943499,
-0.56667701,
-1.52334834
],
[
1.44925426,
-0.60537495,
-0.67639939
],
[
-0.79242689,
0.33594484,
0.01455168
],
[
1.2763092,
1.8035249,
-0.94829442
],
[
0.11758173,
-0.71249718,
-0.37412239
],
[
-0.00010644,
-0.53546689,
-1.36734557
],
[
-0.51444374,
-2.91629439,
0.4367298
],
[
0.48099805,
2.48677602,
-1.04420535
],
[
-1.09746911,
0.75520244,
0.39848977
],
[
-1.77329411,
-3.61246737,
1.19276297
],
[
2.52879429,
0.47590906,
0.11904958
],
[
-1.07673444,
-1.08061064,
-0.33517222
],
[
-1.17513805,
1.15785535,
0.67603172
],
[
0.66735347,
0.12310472,
-0.37390487
],
[
0.19588882,
1.39692715,
-0.26396138
],
[
1.94457181,
1.55833978,
1.33096933
],
[
-1.65095249,
-0.54652186,
-1.19253131
],
[
0.2481766,
0.7441305,
-1.24012708
],
[
0.92127109,
0.09801177,
1.39885419
]
] |
[
[
-6.951252204017442,
0.3480205319534424,
-2.58401894328461
],
[
0.3480205319534424,
2.6318215067236577,
1.0579109366697712
],
[
-2.58401894328461,
1.0579109366697712,
-8.495677080735094
]
] | false
| null | null | null | null | null | 4.197282
| 2.149974
| null |
CO_3619203568166557872273468
|
3619203568166557872273468258981165057421563520227847131043258091041299863000363858715333950628417004383338697512152010003053369435575538281122548048111667
|
2171735932114956979449322802995960965030702851208160380709358004973799676339053082507869407078750971041374961905639118834309078023615340677739734901731771
|
[
[
6.75059,
0,
0
],
[
-1.4518451914633426,
6.925434174145674,
0
],
[
-0.7036663188368831,
-2.0297730836195047,
5.203928722335493
]
] |
[
[
2.39826,
0.493185,
2.32382
],
[
2.04995,
4.55055,
2.76992
],
[
3.02729,
-0.454065,
4.31604
],
[
1.60797,
5.5941,
0.81068
],
[
2.46529,
0.548059,
3.62864
],
[
2.05929,
4.58785,
1.45884
],
[
1.81878,
1.6514,
4.45064
],
[
2.57577,
3.38629,
0.698579
],
[
2.73495,
-0.533045,
1.50559
],
[
1.9175,
5.703,
3.78465
],
[
0.675726,
1.72493,
4.28577
],
[
3.60141,
3.096,
1.04612
],
[
2.0569,
2.63832,
4.23806
],
[
1.86993,
2.64801,
1.07495
],
[
5.72523,
0.561593,
2.79296
],
[
-1.13905,
4.24324,
2.48225
],
[
-0.23615,
2.08968,
1.35073
],
[
5.10147,
2.5804,
3.96895
],
[
6.21915,
0.955064,
1.58476
],
[
-1.57197,
3.78029,
3.68197
],
[
6.3485,
-0.254123,
0.650118
],
[
-1.60012,
4.89541,
4.65365
],
[
5.32648,
1.35588,
3.30782
],
[
-0.874815,
3.30389,
2.04186
],
[
3.85999,
6.23996,
0.177258
],
[
0.899879,
-1.69761,
5.04151
],
[
-1.60638,
5.83824,
1.38667
],
[
6.10823,
-1.27695,
3.94661
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1019844407086137689675413
|
10198444070861376896754132023577401149173325258629487679942802359806089515607148538324433318353468878885257716483886430874016786316580499274484802051708261
| 2025-04-16T21:43:25
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.819407
|
[
[
-2.08082722,
-4.25708045,
-2.29762143
],
[
1.29777226,
-0.65109432,
-1.23857927
],
[
3.27863161,
-0.28878796,
-0.03051129
],
[
-0.09400754,
-0.04552885,
-1.72635321
],
[
1.20736324,
4.73944093,
-1.14584803
],
[
1.86547257,
2.18659473,
-1.05537885
],
[
-1.90431372,
2.7676946,
3.79074876
],
[
0.25035304,
-1.94773556,
-2.05198149
],
[
-0.71520326,
-2.34616311,
1.55403241
],
[
-0.32077584,
-0.60838109,
0.12967569
],
[
1.68823325,
-3.05040678,
-2.30069467
],
[
-0.13267129,
1.43669416,
1.42107522
],
[
0.59627658,
0.24259576,
-0.39715923
],
[
-2.32388218,
-1.02879852,
1.28845484
],
[
-2.00722782,
-1.61620634,
0.85820242
],
[
-2.14800863,
-1.26515344,
2.12230839
],
[
-1.25898021,
1.44463939,
-0.1643568
],
[
-1.2878658,
-0.21357159,
-0.15096161
],
[
0.07801733,
2.01036585,
-0.35774343
],
[
-0.3585325,
-0.61448797,
0.1582944
],
[
1.55756202,
1.8443926,
1.73287918
],
[
0.74789691,
0.91884217,
1.41516553
],
[
-0.70545698,
0.06849576,
-0.49806041
],
[
0.99657487,
0.25380423,
1.33782389
],
[
-1.38853867,
0.02436995,
0.20036152
],
[
0.85889996,
0.05056411,
-0.35347051
],
[
1.35157544,
0.76051794,
-0.96095068
],
[
0.95166205,
-0.81561593,
-1.27935107
]
] |
[
[
1.3746640511488568,
-3.932852993385917,
4.489573259585566
],
[
-3.932852993385917,
-3.430838072996731,
0.41699094918979224
],
[
4.489573259585566,
0.41699094918979224,
-0.3528384954682857
]
] | false
| null | null | null | null | null | 5.266084
| 2.389897
| null |
CO_1002852281217377428321740
|
10028522812173774283217402323052571846704483496946834046262164923937815280124190938813893017346440975148119074252873698431681447035216983151767536355697860
|
5350777990344953046788273078263042285837171089907073028330343381523236784742064341069636814760142178818385544315723123006660960097753598389635869011095460
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.863674,
8.32135,
5.04494
],
[
5.22115,
0.196174,
-0.0481258
],
[
4.3203,
3.94756,
2.5136
],
[
-0.0807547,
5.10213,
2.62044
],
[
1.59914,
8.18476,
3.73572
],
[
4.3233,
0.0714731,
1.16136
],
[
3.25755,
4.15261,
3.45803
],
[
1.06028,
4.99503,
1.61229
],
[
1.66115,
0.400812,
2.88794
],
[
4.18944,
7.87327,
1.88294
],
[
3.10527,
5.10005,
4.31506
],
[
1.05922,
4.052,
0.774714
],
[
2.47901,
7.23361,
3.7675
],
[
3.86432,
1.31822,
1.36429
],
[
2.41218,
3.15311,
3.41794
],
[
2.00536,
6.00311,
1.4777
],
[
6.44209,
7.25393,
5.42165
],
[
0.095446,
1.24853,
-0.185777
],
[
-0.771546,
2.86253,
2.78326
],
[
4.98962,
6.10887,
2.35159
],
[
1.79808,
8.78015,
0.689303
],
[
4.40576,
-0.220146,
4.00991
],
[
4.05861,
3.80515,
1.48017
],
[
0.167982,
5.17402,
3.641
],
[
3.24416,
7.37568,
3.08494
],
[
3.05891,
1.24322,
2.00826
],
[
1.71345,
3.12947,
4.16961
],
[
2.46848,
5.82784,
0.654101
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1062973929297846811458561
|
10629739292978468114585612461061320022703259400426015739581346052309673451706773851464587848546675971172052206218237569503090699269058234460984014859505127
| 2025-04-16T21:40:11
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.737562
|
[
[
-0.35379421,
-0.4774255,
-1.9484529
],
[
0.75759074,
1.95340227,
-1.14375875
],
[
0.14780249,
1.87711864,
-2.82763218
],
[
-2.57748303,
0.48851981,
2.81864643
],
[
-0.33245585,
3.72977682,
-2.08604219
],
[
-0.54377232,
-0.96126024,
1.28930433
],
[
-2.10932945,
2.06338048,
-0.20164733
],
[
0.46226909,
-0.86393572,
-1.4664804
],
[
0.0097306,
-2.76538344,
2.21987562
],
[
0.52353928,
-1.20952991,
-0.17021841
],
[
1.07368845,
-1.59805203,
-0.24832855
],
[
-0.4959359,
0.80822812,
0.98233558
],
[
-0.4714973,
-0.05098859,
-0.68331283
],
[
-0.25773365,
1.87039983,
-1.3862545
],
[
0.81636284,
-0.77385812,
0.79550733
],
[
1.51955853,
0.71615149,
-0.57141864
],
[
0.37594145,
-0.66099976,
0.33243785
],
[
-0.95075111,
-2.56418168,
-0.0555523
],
[
0.63079006,
-0.38101809,
0.80222537
],
[
1.38331881,
-2.00015523,
-0.44301512
],
[
0.40147405,
-0.05123902,
0.43188044
],
[
0.55121541,
1.21256819,
1.62357512
],
[
0.69446062,
-0.32638753,
2.50384378
],
[
-0.38351335,
0.08769702,
-2.31103257
],
[
0.44630974,
-0.43948474,
1.11685832
],
[
0.01969749,
-0.16474144,
0.55663556
],
[
0.44770867,
1.03612771,
-0.73727079
],
[
-1.78519267,
-0.55472908,
0.80729224
]
] |
[
[
-3.3308722638479575,
-2.926800690170846,
2.8724363104064894
],
[
-2.926800690170846,
-6.73408243709665,
-0.7566634081487933
],
[
2.8724363104064894,
-0.7566634081487933,
-13.326151800523148
]
] | false
| null | null | null | null | null | 4.286413
| 2.032583
| null |
CO_9038231950458128954627064
|
9038231950458128954627064940099682311598424029160398383320536446668466842344448127907771827993704106606115179782047940522511061570866574120360472320648106
|
4755720742239814028509646361089489639259691924301010592655569297729756950017647611882285978747179862239237367431735138576721141484058990024341155418581851
|
[
[
5.48214,
0,
0
],
[
0,
8.7951,
0
],
[
-0.28813171624918227,
0,
5.012335272723813
]
] |
[
[
0.341014,
8.50046,
5.09687
],
[
4.89654,
0.580912,
-0.224077
],
[
4.76565,
3.75654,
2.62092
],
[
0.497261,
4.81046,
2.66443
],
[
1.27375,
8.50113,
3.88689
],
[
3.93571,
0.45272,
0.903933
],
[
3.79712,
3.88658,
3.7461
],
[
1.45001,
4.61028,
1.54384
],
[
1.21294,
0.714531,
3.04258
],
[
3.88683,
8.27956,
1.66883
],
[
3.68684,
4.95839,
4.41615
],
[
1.48891,
3.5825,
0.827783
],
[
2.15495,
7.55706,
3.66568
],
[
3.09056,
1.41258,
1.14713
],
[
2.81631,
2.9726,
3.72103
],
[
2.23571,
5.64442,
1.32092
],
[
5.39256,
7.5112,
5.20554
],
[
-0.238689,
1.73372,
-0.318091
],
[
-0.499272,
2.74761,
2.28501
],
[
5.44069,
5.88161,
2.69721
],
[
1.0936,
8.80863,
1.00235
],
[
4.15132,
0.161813,
3.79422
],
[
4.2001,
4.04336,
1.57357
],
[
0.9566,
4.74598,
3.75796
],
[
2.50293,
7.77458,
2.71654
],
[
2.42333,
1.18052,
1.84833
],
[
2.3018,
2.83963,
4.59396
],
[
3.01911,
5.50747,
0.592456
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1020832711620578010116978
|
10208327116205780101169789897062919076978286278045515851140968788701903201647860656656826624957233235759720413977656096027114009235662380819615588940391697
| 2025-04-16T17:39:39
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.477654
|
[
[
3.97907622,
7.74956545,
0.4285249
],
[
1.3928792,
-2.98184392,
0.29603744
],
[
-2.08141343,
4.09094136,
-2.80278452
],
[
-1.6843298,
-0.60175766,
0.91918104
],
[
3.0951715,
-1.57010515,
0.34942642
],
[
-1.55905172,
-2.98667271,
2.41794345
],
[
0.65970187,
-2.14271961,
-1.4692176
],
[
-1.8188713,
-1.09853638,
-0.80858808
],
[
-1.14796765,
1.04807383,
0.00144213
],
[
0.47200072,
2.18954507,
-2.34594328
],
[
0.29893379,
2.90850215,
1.86148916
],
[
-0.30241815,
-0.72532493,
-0.41025617
],
[
0.21955558,
0.96972766,
-0.28169402
],
[
0.38143949,
0.02591056,
-0.56082003
],
[
0.68324315,
0.39879033,
-1.98914319
],
[
1.4169887,
-0.04252426,
-2.63595071
],
[
-2.37801395,
-4.26763921,
0.02249999
],
[
0.38535709,
-0.69048518,
0.11132084
],
[
1.07722424,
-3.36047371,
-0.25896084
],
[
-0.36992249,
0.94392406,
-0.27385627
],
[
-1.18627762,
-0.55250251,
-2.1876584
],
[
-0.73112097,
0.85343482,
0.04782279
],
[
0.64464548,
-1.3993769,
2.20212214
],
[
0.89708882,
0.03399642,
1.40731261
],
[
-2.01657893,
0.20150052,
1.9016876
],
[
-0.50376646,
-0.07749334,
1.01964796
],
[
0.27637827,
0.60548397,
0.58304928
],
[
-0.09995167,
0.47805927,
2.45536536
]
] |
[
[
-0.4215606441000353,
-1.4159125292181063,
3.631890610119968
],
[
-1.4159125292181063,
8.561879545060169,
6.829796532767034
],
[
3.631890610119968,
6.829796532767034,
-2.0915234395288334
]
] | false
| null | null | null | null | null | 8.721952
| 2.628991
| null |
CO_2953518214435369432146342
|
2953518214435369432146342006285778128567046555157276868529919306534531447107326818578271285143111743003532120397828649206617203574283086116397917073507259
|
3966641841313223281190588319703200232394793021745091555909011250370806734560231352745343247989539409551206833561355237202179578421651802482431356000880837
|
[
[
5.41808,
0,
0
],
[
0,
8.69233,
0
],
[
-0.2847652316038549,
0,
4.953771953306854
]
] |
[
[
-0.0771042,
8.02822,
4.80648
],
[
4.62937,
0.636509,
-0.25709
],
[
5.00923,
3.67894,
2.70044
],
[
0.718278,
4.75961,
2.76143
],
[
0.846876,
8.26309,
3.574
],
[
3.78545,
0.65515,
0.928051
],
[
3.86581,
3.73952,
3.7403
],
[
1.73489,
4.76942,
1.69665
],
[
1.02952,
0.589845,
2.93172
],
[
3.73235,
8.38383,
1.79492
],
[
3.87064,
4.44706,
4.69108
],
[
1.616,
4.01442,
0.741305
],
[
1.73521,
7.2299,
3.33388
],
[
2.92606,
1.65342,
1.00815
],
[
2.93039,
2.75485,
3.63346
],
[
2.68654,
5.67518,
1.6872
],
[
4.96997,
7.11743,
4.79363
],
[
-0.350488,
1.62017,
-0.471755
],
[
0.0184634,
2.76399,
2.7375
],
[
5.65111,
5.70888,
2.78741
],
[
0.874491,
8.18019,
0.843509
],
[
3.81971,
0.266249,
3.80639
],
[
4.55369,
3.93483,
1.61838
],
[
1.15198,
4.72324,
3.71734
],
[
2.4779,
7.43277,
2.56006
],
[
2.28213,
1.44335,
1.69915
],
[
2.26292,
2.74537,
4.34438
],
[
3.05762,
5.46192,
0.686377
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1063329393599469155361141
|
1063329393599469155361141306388621534498073035133313149865842701652612163472269485130590048776537902276345978269158581584289519883805816149329761570961040
| 2025-04-17T18:06:06
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.431156
|
[
[
-1.61306779,
-2.63270881,
-1.19161574
],
[
-0.83951075,
-0.27945588,
-1.84171505
],
[
-0.95582338,
-1.08321362,
-0.76238868
],
[
2.06990825,
-0.49469252,
-0.87512568
],
[
0.59833835,
4.68301239,
-0.45980392
],
[
0.44906776,
-3.86978039,
1.21331663
],
[
-3.6031556,
-0.75366364,
2.91520296
],
[
0.28813464,
-0.22760391,
0.83883429
],
[
-1.33102872,
-2.96763703,
0.03382236
],
[
0.11664302,
0.96023926,
-0.67470143
],
[
1.47524555,
-0.7255391,
-1.12663649
],
[
-0.56920414,
-0.30755419,
0.34755491
],
[
-0.32161222,
0.32953944,
-1.26023157
],
[
-1.28848646,
2.23054853,
1.30295124
],
[
1.51534989,
1.06373905,
-1.58851452
],
[
0.31702357,
-0.19956807,
-0.82264893
],
[
0.12778927,
-1.3604928,
0.33184675
],
[
-0.22436406,
2.20150405,
-0.76913809
],
[
-0.72479477,
0.57647625,
0.08305978
],
[
-0.00743486,
0.13273814,
-0.89461388
],
[
2.00150531,
1.81047973,
3.48610069
],
[
0.71777128,
0.46063927,
0.71366831
],
[
0.16575523,
0.07824127,
0.77746486
],
[
0.66251594,
1.07283665,
0.00785781
],
[
0.68711781,
-0.36230662,
-0.59898421
],
[
0.56309109,
-0.44339796,
-0.9987328
],
[
0.37156954,
1.08523271,
0.43894944
],
[
-0.64834401,
-0.97761246,
1.37422019
]
] |
[
[
2.791290837437466,
-9.429312196141565,
5.372767999176169
],
[
-9.429312196141565,
1.0629094900844125,
5.101877672331589
],
[
5.372767999176169,
5.101877672331589,
1.5196661725741796
]
] | false
| null | null | null | null | null | 4.74342
| 2.030808
| null |
CO_1021052660537778072950834
|
10210526605377780729508341205687718869203425657904167683504668736180327026649184526752673644539146190662804605931951963417052026034113586939575480451981409
|
12600828511985842248903825323739739162344823375377361724905948105403050502964579015137359636130125070346665047739316582917028686137549500434275461892015801
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.103406,
8.28703,
5.3071
],
[
4.50041,
0.111505,
0.181827
],
[
5.16306,
5.06854,
2.34709
],
[
0.227636,
3.75325,
1.83316
],
[
1.16634,
8.31969,
4.30322
],
[
3.68779,
0.20221,
1.41604
],
[
4.24091,
4.87603,
3.45963
],
[
1.26474,
4.16973,
0.688355
],
[
1.63252,
0.70925,
3.93128
],
[
3.43793,
7.88968,
2.04134
],
[
3.73882,
5.76156,
4.18681
],
[
1.63226,
3.48296,
-0.261762
],
[
1.75206,
7.18734,
4.05349
],
[
3.28997,
1.33383,
1.82622
],
[
3.76792,
3.55322,
3.70482
],
[
1.78482,
5.39832,
0.889004
],
[
5.39019,
7.27498,
5.56
],
[
-0.811086,
1.04112,
-0.258335
],
[
-0.889511,
5.4079,
1.49264
],
[
6.23065,
3.25913,
2.6874
],
[
0.801682,
8.69954,
1.12074
],
[
3.61876,
-0.487232,
4.44049
],
[
5.91593,
5.83789,
2.42589
],
[
-0.533277,
2.99305,
1.49234
],
[
2.43249,
7.42941,
3.36021
],
[
2.71245,
1.24594,
2.69878
],
[
2.81809,
3.45124,
4.03183
],
[
2.35854,
5.72978,
0.0821426
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_4763648267992585149298213
|
4763648267992585149298213436017952221471897970187125539002359856107879435001835099470133657457642542665150194792340816111816132538666849778335517970053714
| 2025-04-16T19:04:44
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.431369
|
[
[
0.03069513,
-0.00951797,
2.93626801
],
[
-0.10562841,
1.17156884,
2.54430885
],
[
0.07471089,
0.33706815,
-0.75775221
],
[
-1.79871513,
1.72752512,
1.29314505
],
[
0.55575058,
-0.58660769,
-2.93800582
],
[
1.26278339,
-3.31317517,
-4.21742786
],
[
1.35447719,
0.62302301,
-0.34715511
],
[
-2.85976738,
-0.23472818,
0.54700112
],
[
0.79060552,
0.97189253,
-0.78880317
],
[
-1.15155897,
0.51633299,
1.15527679
],
[
0.44567519,
-0.46688191,
0.24017018
],
[
2.5276666,
-0.24970126,
0.08372029
],
[
-0.57959423,
-1.5090656,
1.06479269
],
[
0.76004435,
1.36220156,
-0.73094459
],
[
2.36489077,
-0.12951037,
-1.23615421
],
[
0.54388828,
-0.18711519,
-1.27023497
],
[
-2.36566648,
-0.58992081,
0.41001449
],
[
1.12097929,
1.20654126,
-2.35374427
],
[
-1.25551899,
1.91338869,
0.42322431
],
[
-1.39507107,
-3.24257882,
1.12508714
],
[
1.05609747,
2.76354792,
-1.15788106
],
[
-6.81936672,
0.71570848,
-0.9675885
],
[
0.85545854,
0.6931959,
1.37914642
],
[
0.19684296,
-1.550465,
0.20152905
],
[
-0.83496015,
-0.07689478,
-1.05368861
],
[
3.69814684,
0.51097532,
1.71782743
],
[
0.89917785,
-2.31940331,
2.24989608
],
[
0.6279567,
-0.04740473,
0.44797196
]
] |
[
[
-0.9946953971686003,
-0.2407998289125873,
6.992130097051769
],
[
-0.2407998289125873,
-6.683647199344641,
-1.7233494249170787
],
[
6.992130097051769,
-1.7233494249170787,
-4.256215157792615
]
] | false
| null | null | null | null | null | 6.924755
| 2.533531
| null |
CO_2967930853533452508337577
|
2967930853533452508337577006371723107829971298927565648729692541685817758831463633687164420089498336003863949523475171787222503415058415296664020480415341
|
12045894707182484345068240813285379269366660550065640071109817083515822974899799980700910247449590384480879531100106314371614997982785633732994072437316853
|
[
[
6.75059,
0,
0
],
[
-1.4518451914633426,
6.925434174145674,
0
],
[
-0.7036663188368831,
-2.0297730836195047,
5.203928722335493
]
] |
[
[
1.99067,
0.309889,
2.43901
],
[
2.02001,
4.26014,
2.96902
],
[
2.90967,
-0.498796,
4.34524
],
[
2.06793,
5.62734,
1.16561
],
[
2.12178,
0.385194,
3.73466
],
[
2.19623,
4.52317,
1.80325
],
[
1.51386,
1.52545,
4.53372
],
[
2.55995,
3.36695,
0.834737
],
[
2.81781,
-0.74834,
1.80245
],
[
1.87868,
5.70298,
3.65938
],
[
0.435482,
1.67907,
4.30115
],
[
3.5493,
3.1117,
0.982247
],
[
1.9895,
2.48009,
4.02818
],
[
2.031,
2.44038,
1.26829
],
[
5.02628,
1.044,
2.07244
],
[
-0.878797,
4.19604,
2.48703
],
[
0.119915,
2.13041,
1.14502
],
[
4.87067,
2.7275,
3.96248
],
[
6.10677,
1.02274,
1.34751
],
[
-1.24665,
3.91733,
3.62084
],
[
6.47219,
-0.18729,
0.514109
],
[
-1.20097,
4.91945,
4.6878
],
[
4.7926,
2.02454,
2.95101
],
[
-0.319811,
3.04283,
1.51103
],
[
4.09099,
6.41258,
0.109292
],
[
1.03522,
-1.74411,
5.24078
],
[
-1.51128,
5.94548,
1.11111
],
[
6.65561,
-1.1185,
4.09867
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1024142621335463853685004
|
10241426213354638536850047598448480160468447253480551880935709166539207193984347355265684954703412764579822446328423867845173588839115123668293952131472685
| 2025-04-16T15:43:19
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.281499
|
[
[
-0.30674738,
-0.11674433,
1.56408646
],
[
0.83696947,
-2.50161232,
-1.64252159
],
[
-0.36157643,
0.35785141,
1.31258362
],
[
0.74290537,
-4.14094342,
0.77216736
],
[
0.31300133,
0.72953485,
-1.62195095
],
[
-1.36400185,
6.51245119,
1.04406753
],
[
-3.46545986,
1.43208314,
-4.51939144
],
[
0.40938791,
-3.00152341,
1.58119355
],
[
-0.18157112,
0.62560157,
-0.39178845
],
[
-0.40026101,
0.61916352,
-0.19046354
],
[
0.25219163,
-2.77050867,
1.06215962
],
[
0.18899055,
0.49279761,
0.22566941
],
[
3.6613528,
0.84357463,
1.34714517
],
[
-0.63172388,
0.84604084,
-0.39796372
],
[
1.56963516,
2.99001206,
-2.11250965
],
[
-0.37144664,
7.09011812,
2.17251614
],
[
-0.42685573,
0.00697618,
0.71477029
],
[
-0.20001005,
-0.50020111,
1.24120411
],
[
-0.71947541,
-0.12200018,
1.20104013
],
[
-1.48886006,
-0.02422469,
1.33397367
],
[
5.61606736,
0.45682041,
1.15401412
],
[
1.24646871,
0.56514386,
0.98668332
],
[
0.05256802,
-1.17268033,
0.06014764
],
[
1.33083178,
-5.71871175,
-3.63117627
],
[
-3.85346416,
-3.36477003,
-0.90978159
],
[
-0.57162587,
-0.87227561,
-0.24759296
],
[
-1.14772211,
0.68143078,
-1.41452019
],
[
-0.72956776,
0.05659514,
-0.69376205
]
] |
[
[
6.291508701581282,
4.228963922108668,
0.13110824492090473
],
[
4.228963922108668,
-1.3679602907556163,
3.351695518593791
],
[
0.13110824492090473,
3.351695518593791,
-4.987897494270301
]
] | false
| null | null | null | null | null | 7.424795
| 2.862562
| null |
CO_4797349473299254022765103
|
4797349473299254022765103032414648161665693289713781281843728672953003882847490817665679766374205161834391740408109269318000198698890120763017757353223874
|
11794248228639466673039104868603560133404491775817749762259611832679641014656229451629910528935209890059021531454179215324426982751354371602844792387239254
|
[
[
6.92372,
0,
0
],
[
-1.4890811454014214,
7.10305307554505,
0
],
[
-0.7217131791433985,
-2.0818304726310393,
5.337393366276796
]
] |
[
[
2.62176,
0.638547,
2.42089
],
[
1.91505,
4.47774,
2.69527
],
[
3.10368,
-0.674714,
4.14721
],
[
1.84343,
5.84254,
0.906502
],
[
2.69531,
0.425739,
3.75424
],
[
2.01737,
4.58621,
1.37536
],
[
2.43978,
1.63945,
4.68158
],
[
2.30398,
3.46909,
0.508389
],
[
2.97327,
-0.252246,
1.94062
],
[
1.86444,
5.33248,
3.2639
],
[
2.10048,
2.65224,
4.05063
],
[
2.82,
2.69638,
1.12984
],
[
3.34699,
1.99059,
4.92938
],
[
1.44924,
2.78897,
0.352264
],
[
5.43025,
0.468587,
2.81045
],
[
-0.926312,
4.32415,
2.74989
],
[
-0.544671,
2.09523,
1.35086
],
[
5.12648,
2.84652,
4.05561
],
[
6.13444,
0.929014,
1.63228
],
[
-1.44975,
4.01207,
3.88723
],
[
6.61381,
-0.16913,
0.817733
],
[
-1.69341,
5.15363,
4.87514
],
[
5.26239,
1.40699,
3.2309
],
[
-0.726407,
3.57963,
2.32354
],
[
4.40293,
6.29214,
0.65118
],
[
0.806668,
-1.54371,
5.19757
],
[
-1.09588,
6.37301,
1.59023
],
[
6.38469,
-1.04126,
4.38744
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1068542535331213696419773
|
10685425353312136964197737224808288325453546115448883484876143995722627715760390084051903881237499114608843593785668035152973505346275472474854636847765545
| 2025-04-16T16:29:32
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,894.489844
|
[
[
-2.79578417,
5.96195672,
-1.50027731
],
[
2.06880345,
-0.99233409,
-1.62198052
],
[
5.27325742,
12.30785898,
5.50241325
],
[
-1.76349538,
2.57625044,
-2.23987598
],
[
-6.10896628,
-13.08023563,
-4.96977766
],
[
-0.04617626,
-0.92451788,
2.00187195
],
[
0.32780858,
-0.50021988,
-4.64931756
],
[
-4.21445412,
3.53036739,
2.12058292
],
[
-0.34433203,
-5.94225512,
0.23162254
],
[
3.87616289,
-0.02394906,
2.07640441
],
[
-0.44934441,
1.1770579,
4.21503236
],
[
4.23821421,
0.84180751,
1.4300008
],
[
0.37793739,
-0.71872182,
-1.51861494
],
[
-1.01666239,
-1.32687845,
-1.44074802
],
[
-1.31369614,
0.33401625,
0.32541308
],
[
1.22402245,
0.18944769,
-0.66980271
],
[
-2.83303124,
2.0390005,
0.09481795
],
[
-3.74464552,
-1.16395349,
0.24801359
],
[
2.30283075,
-2.35678845,
0.41458257
],
[
-0.30215359,
-2.82421801,
1.10966823
],
[
4.38454834,
-5.60236621,
2.58713701
],
[
-1.56376995,
5.13370612,
-0.77652332
],
[
2.90232661,
-3.74767325,
1.44765503
],
[
-1.55508888,
3.36275685,
-1.33717418
],
[
-0.04533191,
1.48671448,
-0.0822833
],
[
0.91303044,
3.69386853,
-2.05026245
],
[
-1.04227625,
-1.39542023,
-1.54715831
],
[
1.25026649,
-2.0352778,
0.59858106
]
] |
[
[
0.5288133242512398,
10.23861600319964,
2.832407871912155
],
[
10.23861600319964,
23.38041480521211,
4.691366583130608
],
[
2.832407871912155,
4.691366583130608,
5.922285992848368
]
] | false
| null | null | null | null | null | 15.267964
| 4.580533
| null |
CO_3901784935180232516895411
|
390178493518023251689541136781928713661510926945578611686563382529036451979444671492287065355246098221970488653044543047694433016872670589566293080369378
|
1563388539116351274117528066796214370252920568622673061629837618404158029416118579721722626325430117692553388544238827210204946126616502345965396666886162
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
5.92813,
-0.147911,
3.96102
],
[
0.112307,
4.52836,
3.8801
],
[
1.88621,
3.8211,
1.40759
],
[
1.34476,
2.5994,
4.45804
],
[
1.47885,
2.91477,
1.10073
],
[
0.752664,
3.55659,
4.05726
],
[
4.05742,
1.72996,
1.47407
],
[
4.19593,
3.04651,
-4.89767
],
[
5.72758,
-1.01032,
3.941
],
[
3.49183,
7.1949,
3.45664
],
[
4.97489,
1.89663,
0.6774
],
[
2.93914,
2.77633,
-5.21051
],
[
3.77766,
2.14453,
2.48892
],
[
4.95202,
3.25086,
-5.6529
],
[
6.89032,
5.45925,
1.06248
],
[
-3.35098,
1.46102,
4.4547
],
[
1.81816,
0.40909,
2.60956
],
[
4.98953,
3.66689,
4.09313
],
[
7.73723,
1.09025,
2.50176
],
[
-2.74477,
3.08332,
4.67828
],
[
4.9102,
-0.908581,
1.25613
],
[
-3.42376,
2.97113,
6.02763
],
[
6.06277,
6.1944,
0.993223
],
[
0.047406,
4.60389,
1.67702
],
[
4.29572,
2.74558,
-1.46113
],
[
-2.81789,
-2.08044,
6.19256
],
[
-3.58387,
6.24692,
2.37324
],
[
4.21333,
-4.8427,
6.15696
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1068110208677518252359758
|
106811020867751825235975857425441464305233930785738448375483254080790634400019641754998022510257940971973522867229739033603113464228049432112641679185541
| 2025-04-16T20:26:39
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.935503
|
[
[
1.4382831,
0.50204613,
3.29954523
],
[
-1.51211287,
0.1559169,
-0.12504873
],
[
3.22317264,
-0.7201313,
4.87888065
],
[
1.19041555,
-3.41096068,
-0.27324743
],
[
1.63406677,
-0.69845355,
-2.20227924
],
[
1.46022208,
0.88196482,
1.63620233
],
[
-0.72795234,
2.56363069,
-1.52718726
],
[
-0.06909045,
0.75014997,
1.33904697
],
[
-1.6599799,
0.25156274,
0.80464632
],
[
1.34591773,
0.82121657,
-0.01989418
],
[
0.76330605,
0.26930567,
0.78646141
],
[
0.34802568,
-0.73593999,
-0.50952085
],
[
-1.88924654,
-0.64340415,
0.61254293
],
[
0.28493516,
-0.07124787,
-1.57487867
],
[
0.00432331,
-1.06433735,
0.67096227
],
[
0.53058436,
1.27234353,
-1.66655884
],
[
-1.02266489,
-0.98757164,
-2.03953657
],
[
-0.70231432,
0.08106357,
0.10201087
],
[
-1.07794929,
0.24699903,
-0.17361715
],
[
-0.31343893,
0.88824603,
-0.0405242
],
[
0.60760795,
0.14523782,
-1.11435201
],
[
0.66136254,
0.79509981,
-0.39500464
],
[
-1.96258137,
0.77902347,
-2.22518417
],
[
-1.34201634,
0.61882722,
-0.59516612
],
[
-0.30303779,
0.31282033,
0.14932356
],
[
-0.3530689,
-1.41787933,
0.68138399
],
[
-0.3908014,
0.15294059,
0.92141224
],
[
-0.16596709,
-1.73846928,
-1.40041922
]
] |
[
[
-3.482687316415482,
-1.1173951357108975,
1.7031158261956107
],
[
-1.1173951357108975,
1.3056781933798394,
-4.210993426301764
],
[
1.7031158261956107,
-4.210993426301764,
4.60887045948549
]
] | false
| null | null | null | null | null | 5.891596
| 1.955201
| null |
CO_7183260084051407993353184
|
7183260084051407993353184889879645950645802967162019080739885089757555582771269883478296126457319641758697139624723914077473526028196141288071816425147846
|
8230690519175448311607533071639216979575016748866837182382926829528616599074618278235247811340056324253521863786178218406201029800917075700602320927525944
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
1.15897,
8.1712,
5.72034
],
[
6.16016,
0.411314,
1.56371
],
[
3.49083,
4.09913,
1.0912
],
[
-0.642012,
4.94893,
1.2562
],
[
2.4849,
8.63877,
5.12593
],
[
4.97321,
0.00423461,
2.48047
],
[
2.7708,
4.22232,
2.44337
],
[
0.103622,
4.56117,
-0.00448267
],
[
2.82398,
1.15967,
4.97928
],
[
4.16096,
7.7319,
2.24569
],
[
2.42189,
5.56317,
2.65673
],
[
0.490011,
3.29429,
-0.115954
],
[
3.28383,
7.79467,
4.63633
],
[
4.8251,
0.743818,
3.48229
],
[
2.47518,
3.3382,
3.19367
],
[
0.364494,
5.39865,
-0.822397
],
[
5.98079,
7.75577,
5.0271
],
[
1.41959,
1.02869,
2.12154
],
[
-1.5351,
3.08202,
1.03055
],
[
4.7304,
5.99877,
1.3307
],
[
1.62832,
7.36123,
1.48568
],
[
5.22561,
1.01786,
5.91451
],
[
3.05287,
4.41183,
0.232082
],
[
0.0457411,
4.54088,
2.07862
],
[
3.76872,
7.54947,
3.15249
],
[
3.56085,
1.35075,
4.28069
],
[
0.776036,
3.19115,
4.05296
],
[
2.67843,
6.01909,
-1.41039
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_4509025470947629060455087
|
4509025470947629060455087589387780960771415064882573606436688273260647269445380558558420808582007614361141635010541902185494415827094166253170684220139082
| 2025-04-16T15:14:05
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.795914
|
[
[
0.90571205,
1.71304517,
-0.74214355
],
[
0.73070496,
-0.04811101,
0.72976651
],
[
-1.18584824,
0.63408647,
2.81383666
],
[
-0.18393139,
-0.43990409,
-1.15939415
],
[
0.84646198,
1.32686842,
-0.6477992
],
[
-1.72195585,
-2.11594079,
1.0820268
],
[
0.04337427,
2.28044029,
1.24186
],
[
-0.3171025,
2.34819865,
2.36839442
],
[
-1.57231347,
-2.61756166,
1.30627259
],
[
0.74377594,
2.46830958,
-1.34507801
],
[
0.8829367,
-0.04860055,
-1.82301927
],
[
0.44034169,
-0.54396439,
-1.28404771
],
[
0.01649903,
1.10384313,
0.64531911
],
[
1.71800586,
-1.98480959,
-0.07775353
],
[
-0.28555788,
-2.57847188,
-1.2090504
],
[
-0.68879777,
-1.49640702,
-0.46429692
],
[
0.88310896,
0.28871442,
-0.44183807
],
[
-0.95017055,
0.34957734,
-0.12006491
],
[
1.03721169,
-0.16580459,
0.16578248
],
[
0.24010076,
0.31974174,
0.13096459
],
[
-1.05512045,
-0.46821529,
-0.20918709
],
[
-0.37208762,
-0.24936959,
0.4665505
],
[
-0.93271944,
-0.90667827,
-1.73611003
],
[
0.77283405,
1.39028522,
-0.5026092
],
[
-0.29473878,
-0.01104855,
0.0509238
],
[
0.72962279,
0.36707062,
0.01121053
],
[
0.08644592,
0.57151505,
0.2037618
],
[
-0.51679193,
-1.48680884,
0.54572225
]
] |
[
[
-11.030487136971495,
-5.513815517289892,
5.71242448360579
],
[
-5.513815517289892,
-7.4891398714339505,
6.3987678583523175
],
[
5.71242448360579,
6.3987678583523175,
-6.531906169842841
]
] | false
| null | null | null | null | null | 3.350206
| 1.744503
| null |
CO_1043111915428570650269123
|
10431119154285706502691236417475289575061813874291342553658008161031126661571252175101189096111840597767914102619641253163875634799690460605865308697804327
|
3001493105778040254371410863599896378315865971132632665713907971668943035546074708015873091870689692715264893624462667991209680805452121443715543227291438
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.0918127,
8.0439,
4.76673
],
[
5.1136,
0.635796,
0.042671
],
[
5.14115,
4.95393,
3.0326
],
[
0.362058,
3.74827,
2.43636
],
[
1.03397,
8.302,
3.52146
],
[
3.93663,
0.50409,
1.00068
],
[
4.09452,
4.61665,
4.15677
],
[
1.24281,
4.1084,
1.185
],
[
1.37405,
0.702304,
3.06829
],
[
3.73707,
8.15467,
1.62005
],
[
3.65873,
5.48484,
4.97398
],
[
1.51471,
3.29866,
0.343983
],
[
1.65768,
7.21654,
3.06999
],
[
3.0019,
1.50866,
1.14259
],
[
3.72563,
3.40626,
4.31525
],
[
1.73142,
5.41567,
1.25971
],
[
4.84449,
7.17992,
4.82244
],
[
0.47509,
1.21508,
0.524412
],
[
-0.987248,
5.53839,
2.33879
],
[
6.50814,
3.2665,
3.14513
],
[
1.22234,
7.96438,
0.519043
],
[
4.62939,
1.19752,
4.10652
],
[
5.83919,
5.63182,
3.66859
],
[
-0.356394,
2.8654,
2.27528
],
[
2.4462,
7.53285,
2.50614
],
[
2.27806,
1.11445,
1.77443
],
[
2.87453,
3.22335,
4.81693
],
[
2.46086,
5.70298,
0.581612
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_4520171262080814293673380
|
4520171262080814293673380503454905629646683396867946361723433890272093493108507707545159058361073554874176617808449986383002487640097034312825413584500984
| 2025-04-16T20:32:45
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.711062
|
[
[
1.63907476,
-0.43269214,
0.94686823
],
[
0.16113341,
-0.30802136,
-1.45186445
],
[
1.03630563,
0.31843536,
-0.49145935
],
[
3.69884516,
-0.08315311,
0.54976223
],
[
-1.79193308,
1.40498628,
0.14621741
],
[
-3.66810349,
-0.33939989,
-1.21710464
],
[
1.15423472,
-2.66738966,
1.98915399
],
[
1.89132682,
1.16131502,
-0.91120264
],
[
-0.05002803,
0.5223468,
0.99409787
],
[
-1.02758059,
0.37041331,
0.10059933
],
[
-1.7594752,
0.94076083,
-0.45559219
],
[
-0.66509193,
0.08777724,
0.43958604
],
[
0.29581324,
0.85400098,
-0.55168053
],
[
-0.28386841,
-1.61858461,
0.00096802
],
[
0.47210048,
0.52197296,
1.65565119
],
[
1.26277156,
1.30580336,
-2.99186943
],
[
0.25491983,
-0.69314602,
-0.91364519
],
[
-0.77883423,
-4.06204421,
2.1107631
],
[
0.69404308,
1.16163821,
-1.54208398
],
[
-0.60614191,
2.81169725,
1.23775369
],
[
-0.32535369,
3.57573529,
-0.66784995
],
[
-0.29255643,
1.58611182,
3.3532052
],
[
-0.84427398,
-0.75378756,
-2.13919488
],
[
-0.19860237,
-0.63833959,
0.09404739
],
[
0.17487776,
0.14414587,
0.10067852
],
[
-2.82981093,
-0.97259187,
-2.73826677
],
[
1.01626619,
-3.40844023,
1.39024614
],
[
1.36994213,
-0.78955008,
0.96221515
]
] |
[
[
-0.24103428339839392,
-0.8617134345902195,
-5.519240689476304
],
[
-0.8617134345902195,
7.956035925062349,
-8.79701067679652
],
[
-5.519240689476304,
-8.79701067679652,
-6.780914436290375
]
] | false
| null | null | null | null | null | 4.643502
| 2.320075
| null |
CO_1701401665881079681882791
|
1701401665881079681882791029574428146797575807269562358953115484724624869531845136063223090439317117147407114536320652464833591660180861352996716599333844
|
3075999889185788361799278269284289162462355212753548176539649017961348083447280818147897372011340331797088772300291538022097224985316647430222910977652383
|
[
[
6.63001,
0,
0
],
[
-1.4259125695863655,
6.801733199118854,
0
],
[
-0.6910976349084724,
-1.9935178648439664,
5.1109776551235155
]
] |
[
[
1.84711,
0.00367056,
1.98704
],
[
3.02942,
4.51034,
2.49466
],
[
2.58674,
-1.00672,
3.92563
],
[
1.19421,
4.61702,
1.05272
],
[
2.31994,
-0.00713981,
3.25848
],
[
2.44439,
4.33934,
1.31943
],
[
2.13425,
1.43212,
3.90327
],
[
3.12699,
3.41525,
0.343875
],
[
2.08006,
-0.921861,
1.49625
],
[
2.45053,
4.95258,
3.15786
],
[
1.13521,
1.63655,
3.69661
],
[
4.24314,
3.47624,
0.407676
],
[
2.83287,
2.07816,
3.42973
],
[
2.87268,
2.52,
0.862536
],
[
4.92104,
0.816296,
2.81731
],
[
-0.833694,
4.52956,
2.73535
],
[
-0.174707,
2.11203,
1.92692
],
[
5.1367,
3.02367,
4.15098
],
[
5.75858,
1.09328,
1.83606
],
[
-1.37465,
4.15226,
3.80578
],
[
5.83621,
0.124825,
0.589887
],
[
-1.82468,
5.34395,
4.59866
],
[
5.18331,
1.58023,
3.61464
],
[
-0.353939,
3.83701,
2.22761
],
[
3.39626,
6.75936,
0.192515
],
[
0.588734,
-1.03206,
5.36994
],
[
-1.88786,
6.0827,
1.02528
],
[
5.73452,
-0.681879,
3.91687
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1071116188717209094902902
|
10711161887172090949029028220758968200095107307198865321833153064751398860777017881227629148808514295605427449383738047396059546975733788654447606793053234
| 2025-04-16T15:43:08
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,900.16648
|
[
[
5.60567496,
-0.10545898,
-9.53348285
],
[
-4.68786664,
2.82697578,
10.61373996
],
[
0.7048106,
0.81847012,
0.20257138
],
[
3.04592252,
-0.22265119,
3.49112025
],
[
-2.13466974,
-2.94464184,
-6.02995239
],
[
-0.79241378,
-1.06627288,
-0.21871997
],
[
1.14285115,
-1.51326833,
1.1988714
],
[
-0.1746443,
-7.52942597,
2.49692828
],
[
1.89245476,
-0.31427377,
1.2465083
],
[
-0.43487244,
1.55519506,
7.15754919
],
[
-1.10270234,
2.23410231,
-1.12499098
],
[
-2.98926387,
3.50495331,
2.47589639
],
[
2.61469308,
-0.57108079,
3.56689738
],
[
-0.1699091,
0.28975109,
0.44357254
],
[
-1.41572706,
-1.53919714,
-0.36002168
],
[
1.46188532,
8.05637068,
-2.5015573
],
[
-1.27876846,
0.15711169,
-2.4993734
],
[
1.05004458,
0.93609633,
-0.97051442
],
[
-0.92421474,
-0.66165771,
-1.41068976
],
[
-3.73740555,
-0.53640174,
-0.07545316
],
[
-0.19414073,
0.28328708,
-0.31427891
],
[
-0.5126779,
-0.40816355,
0.23454126
],
[
1.7783993,
0.01603469,
-0.86752087
],
[
0.34103665,
0.12890642,
-0.96223572
],
[
-0.48943487,
1.67047592,
-2.8826371
],
[
-0.20302749,
-0.58644442,
-0.08097024
],
[
1.80432837,
-1.11523107,
-2.11898292
],
[
-0.20036203,
-3.36356135,
-1.17681544
]
] |
[
[
15.338368344407451,
-2.7875559343098444,
7.923267434974009
],
[
-2.7875559343098444,
24.387599222267493,
2.1049474626909372
],
[
7.923267434974009,
2.1049474626909372,
12.891567395447115
]
] | false
| null | null | null | null | null | 11.942335
| 3.76546
| null |
CO_7096969857599765009911562
|
7096969857599765009911562399946925925446330027036759509029427054459956999958791353077509517009158015752232947186240398168862172580667120042621417024373167
|
10948077141822417137195488746351226103651257316939182488231633598570151432948671152312397979609151537396808271078459521561647917777251751138862535625319616
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
1.68373,
8.01172,
6.60844
],
[
7.05481,
-0.36214,
2.6885
],
[
5.80202,
1.96516,
0.851986
],
[
1.10693,
1.98127,
-0.275814
],
[
3.11168,
8.2334,
6.09608
],
[
4.35146,
2.58206,
-1.52271
],
[
3.15132,
4.85617,
5.60046
],
[
0.313941,
5.40273,
-0.292308
],
[
2.82436,
-2.92472,
2.77742
],
[
3.63822,
8.23127,
-0.30122
],
[
3.12997,
3.68367,
5.80444
],
[
-4.75632,
4.92951,
2.21616
],
[
4.02385,
8.08547,
6.9429
],
[
3.8618,
3.52686,
-1.88606
],
[
3.45378,
5.97419,
5.45242
],
[
0.427285,
6.41208,
-0.647407
],
[
6.41732,
8.0745,
5.89168
],
[
1.88784,
-0.551649,
3.74106
],
[
-0.716081,
2.14011,
0.862435
],
[
7.82111,
2.05449,
-0.267507
],
[
8.3582,
6.67385,
-2.63016
],
[
5.77005,
0.0518688,
7.67717
],
[
5.88874,
1.99555,
1.96843
],
[
0.510245,
1.77885,
-1.13085
],
[
-1.30959,
7.69849,
3.00769
],
[
2.21477,
-3.26751,
-2.08078
],
[
-5.87529,
5.07608,
7.81812
],
[
-4.68722,
4.08637,
1.87584
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5019643066106585111844370
|
5019643066106585111844370034477213310189813494102845849226469990504007896316694941567199670200601827476808897402277288694275543558600992689659015228298958
| 2025-04-16T16:43:28
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.089635
|
[
[
-0.61554855,
2.49523135,
-0.43769294
],
[
0.64922693,
0.89655146,
2.46161211
],
[
0.84034173,
-0.38814108,
0.36118202
],
[
2.27689448,
-1.78527649,
0.75455273
],
[
0.46442419,
-0.04191517,
-0.09229827
],
[
-2.93862932,
2.30412401,
-2.48237275
],
[
-3.12387943,
-1.67012445,
0.20254541
],
[
3.13741577,
5.85912695,
-3.54326045
],
[
-0.40060913,
-1.34013506,
1.3127924
],
[
-0.53629195,
-1.01238536,
-0.85214284
],
[
2.09039558,
0.30332318,
0.00119891
],
[
-1.06392186,
-0.49575156,
-0.09913046
],
[
0.49902663,
-0.19070291,
0.36117431
],
[
-1.57103898,
-4.9104646,
2.11931999
],
[
-3.65583367,
-0.34013111,
5.33812741
],
[
0.47356216,
-0.82867097,
0.86588153
],
[
-0.19701908,
0.42474332,
-0.01470054
],
[
0.07797053,
-1.8869076,
0.52823077
],
[
4.8047678,
0.81341893,
-3.32055783
],
[
-0.31728068,
-0.504672,
-1.54696933
],
[
-3.34342061,
-0.71162249,
2.9686125
],
[
2.1745108,
2.88888514,
-5.89112048
],
[
0.38088362,
0.32714266,
-2.29235221
],
[
-1.19074183,
0.8318828,
0.42482328
],
[
1.27260167,
0.29387386,
0.15007509
],
[
-0.33826449,
0.4694921,
0.69113104
],
[
-0.74710218,
-0.17944327,
1.1851651
],
[
0.89755959,
-1.6214519,
0.84617274
]
] |
[
[
-3.0151515691528004,
6.882899601632796,
-2.5080412231243643
],
[
6.882899601632796,
-3.3581158899749255,
-8.05255465834034
],
[
-2.5080412231243643,
-8.05255465834034,
0.4071555038636993
]
] | false
| null | null | null | null | null | 7.531762
| 2.746499
| null |
CO_1557658542161488377721037
|
1557658542161488377721037316959186811149543819225286530787560721068087713385688344175926066350297890909480402667667936693327154380144172677312326871949943
|
9375555213796267072894701262836313744036674025379276669110894106357976556037607461110119518257244134618251071272561613510396991329582289944258286955190319
|
[
[
6.80929,
0,
0
],
[
-1.4644698787336201,
6.98565508555797,
0
],
[
-0.7097844282073653,
-2.0474211838488463,
5.24917489119017
]
] |
[
[
2.33645,
0.352202,
2.22622
],
[
2.91766,
4.65717,
2.52107
],
[
2.76253,
-0.768066,
4.1046
],
[
1.52876,
5.32894,
0.859604
],
[
2.3725,
0.248691,
3.53448
],
[
2.3913,
4.50995,
1.36855
],
[
1.87108,
1.44399,
4.34559
],
[
2.9252,
3.3427,
0.61643
],
[
2.85964,
-0.142428,
1.51206
],
[
2.58337,
5.44711,
3.09837
],
[
0.677347,
1.29805,
4.3095
],
[
4.05369,
3.48205,
0.744026
],
[
1.98033,
2.41861,
3.85025
],
[
2.64499,
2.51193,
1.03825
],
[
5.16823,
0.793845,
2.58841
],
[
-0.805025,
4.29531,
2.79956
],
[
-0.185898,
2.10911,
1.58567
],
[
4.74979,
2.97938,
4.10775
],
[
5.96818,
1.02778,
1.70572
],
[
-1.53286,
4.08801,
3.88601
],
[
6.34566,
-0.128793,
0.709641
],
[
-1.82953,
5.20377,
4.89367
],
[
5.01663,
1.59367,
3.4891
],
[
-0.423853,
3.26694,
2.30892
],
[
3.86801,
6.42346,
0.400172
],
[
0.69107,
-1.52231,
5.08652
],
[
-1.31335,
6.05955,
1.14364
],
[
6.01892,
-0.848475,
4.29722
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5009945341641084193111407
|
5009945341641084193111407154547033504788815686863508690367777808049112649215895189326651384989631444382819872335750577918180825511528742636193435305730284
| 2025-04-16T18:33:37
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.768978
|
[
[
0.82027966,
0.44081477,
-0.25147198
],
[
-3.50448897,
-4.30096355,
0.70990422
],
[
1.19181243,
2.46005222,
-0.14244457
],
[
-0.37179194,
-1.0433268,
-0.53885946
],
[
-1.01605561,
0.20688466,
0.34820129
],
[
-0.00441253,
1.27334446,
0.35934471
],
[
0.3375091,
-0.00332598,
-1.74197755
],
[
-3.10891329,
-0.36340911,
0.92135208
],
[
-0.32390487,
-0.51840915,
1.82289225
],
[
0.4396061,
-0.73404791,
-0.20441203
],
[
0.26542691,
2.29779524,
1.77667486
],
[
0.6545882,
0.41582133,
0.25981727
],
[
1.3351862,
-0.03230412,
-2.03261645
],
[
1.8207423,
-1.01110752,
-0.28299192
],
[
0.92742991,
-2.25945468,
-1.98793708
],
[
0.00720938,
-0.85979624,
0.49145961
],
[
-0.65451235,
-1.66090292,
-1.10719277
],
[
2.15311767,
5.45258474,
0.11699064
],
[
-0.65680449,
-0.51017365,
-1.07234711
],
[
-0.39371883,
0.16423416,
-0.28960043
],
[
1.36082242,
0.62161147,
-0.20677899
],
[
-0.07567325,
0.40102205,
-0.7724417
],
[
0.64606422,
-2.0791974,
1.47335631
],
[
0.39024064,
-0.22930958,
0.60335123
],
[
-2.28856421,
1.2211459,
2.09864806
],
[
0.11471624,
-0.5000741,
-1.03886722
],
[
-0.85693281,
0.96218378,
1.69959316
],
[
0.79102178,
0.18830844,
-1.01164643
]
] |
[
[
1.7394313627877442,
3.635464935343352,
4.352631873257544
],
[
3.635464935343352,
10.570846889393612,
3.240795729918282
],
[
4.352631873257544,
3.240795729918282,
2.5602088536291587
]
] | false
| null | null | null | null | null | 5.86347
| 2.025753
| null |
CO_5627378750220594876812023
|
562737875022059487681202315139475639240784028246123157015468757555890204831447129727838939721811925911886747298224036620622004600026297839132735944290167
|
11964966715551548255197123687104961009975158724446848520193226880202351538644870106180410197436915702994894293355679629350860879754999703083349961871177725
|
[
[
5.27543,
0,
0
],
[
0,
8.46348,
0
],
[
-0.27726783040941977,
0,
4.823347267854561
]
] |
[
[
0.167497,
7.85057,
4.9541
],
[
4.64925,
0.413604,
-0.00636822
],
[
4.63053,
3.76252,
2.25583
],
[
0.481411,
4.89833,
2.39612
],
[
1.24021,
7.94147,
3.80317
],
[
3.58823,
0.337006,
1.1154
],
[
3.66244,
3.82718,
3.4186
],
[
1.54028,
4.75214,
1.28588
],
[
1.12889,
0.326421,
2.88416
],
[
3.67693,
7.95175,
2.00033
],
[
3.58384,
4.8188,
4.08245
],
[
1.41875,
3.84219,
0.462462
],
[
2.18486,
7.03368,
3.85217
],
[
2.64711,
1.33508,
1.18262
],
[
2.85097,
2.8212,
3.55577
],
[
2.36016,
5.78225,
1.26037
],
[
5.06145,
6.88938,
5.17762
],
[
-0.204204,
1.28261,
0.0849765
],
[
-0.0432809,
2.85354,
2.36144
],
[
5.37444,
5.91568,
2.37312
],
[
0.753546,
7.95313,
1.17378
],
[
3.8139,
0.308767,
3.91091
],
[
4.13178,
4.1656,
1.27432
],
[
0.950474,
4.86278,
3.35997
],
[
2.93623,
7.05527,
2.90425
],
[
2.21118,
1.2693,
2.10446
],
[
2.10178,
2.9114,
4.13506
],
[
2.90951,
5.62751,
0.473389
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5005945679589587287754160
|
5005945679589587287754160935266761466129466844457364578456002935631374160307458706021682027853300310485370059038025213088949564315230730620759553519452742
| 2025-04-16T18:34:37
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.638848
|
[
[
-0.69684455,
1.57038412,
1.8205798
],
[
0.44241889,
-1.13131821,
-2.3478477
],
[
0.52159758,
1.38315632,
0.16569943
],
[
0.30191319,
-1.21110548,
-0.97782766
],
[
0.28275409,
0.47807779,
-1.57703428
],
[
-0.0446372,
-0.16172913,
1.80897435
],
[
-0.48009045,
-1.35769621,
3.03130476
],
[
-3.02634382,
1.97993529,
-1.50081621
],
[
0.30551556,
-1.70798421,
-1.21385888
],
[
-0.24032162,
0.3550556,
-0.11374256
],
[
-0.27047681,
0.52691642,
-1.19781956
],
[
1.14657848,
-1.37249472,
1.48341601
],
[
0.27339913,
0.09754255,
-0.5765773
],
[
1.24975664,
0.9236995,
1.04032863
],
[
0.7969978,
-2.51071943,
-2.50162029
],
[
0.43868384,
1.32194887,
-0.02426582
],
[
0.25877417,
0.3165132,
-2.00643772
],
[
-2.25355477,
1.55261265,
-0.82452867
],
[
1.28208673,
-0.53160997,
1.97286424
],
[
2.74887669,
-1.14690424,
2.86207186
],
[
-0.44059597,
-0.85355797,
1.20836186
],
[
0.24375918,
-0.7752838,
-2.70907728
],
[
-0.24422224,
1.85331973,
1.19362815
],
[
-0.88347046,
-0.6410629,
1.27066743
],
[
0.1261106,
1.03116239,
-0.4268673
],
[
-0.87414095,
-0.34431327,
0.9164027
],
[
-0.20424131,
0.07644587,
0.16608458
],
[
-0.76028269,
0.27900928,
-0.94206258
]
] |
[
[
0.0653668760079345,
-0.8323695721873674,
-0.5433915483968943
],
[
-0.8323695721873674,
-0.7362003193555501,
-3.607640210754457
],
[
-0.5433915483968943,
-3.607640210754457,
-6.409951103785261
]
] | false
| null | null | null | null | null | 4.130759
| 2.014579
| null |
CO_8331590197430050313150847
|
833159019743005031315084705464710624732226375748770997863561363738246002360829364497149033718156221053342897286500281446058066464621756291028588587733562
|
2540487108175427743010138539165388805947991998969013623026001026887980036261342028330395176103096518700858859747589888323015480315235101664144382267928805
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.25257,
2.8687,
5.39505
],
[
0.890862,
6.5211,
5.54421
],
[
1.05634,
1.44331,
6.70148
],
[
1.1056,
7.98689,
3.85625
],
[
1.46816,
2.59392,
6.45032
],
[
1.10194,
6.79892,
4.19851
],
[
1.17267,
3.8906,
7.14846
],
[
1.36915,
5.55936,
3.28205
],
[
2.44138,
2.07758,
4.88163
],
[
0.477127,
7.29486,
6.01494
],
[
0.3408,
4.44534,
6.77571
],
[
2.01204,
4.87056,
3.70042
],
[
2.05132,
4.5104,
7.28619
],
[
0.376595,
5.00959,
3.02078
],
[
7.13189,
-1.39608,
-0.362744
],
[
-0.789355,
1.7797,
0.271366
],
[
-0.488408,
0.25048,
-1.60827
],
[
7.52711,
0.515396,
1.51369
],
[
6.89265,
-0.857518,
-1.57993
],
[
-0.193955,
1.45698,
1.3832
],
[
7.39247,
-1.75437,
-2.71851
],
[
-0.510334,
2.23885,
2.84732
],
[
7.06562,
-0.820363,
0.391104
],
[
-0.334163,
1.42243,
-0.591671
],
[
6.11394,
5.78922,
-3.64478
],
[
0.728358,
-5.7166,
3.35812
],
[
-1.79959,
4.63921,
-2.98617
],
[
8.79551,
-4.49881,
3.33639
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1073769399018747650462956
|
107376939901874765046295601690799508018074648728217276444364147590962739696564395589505508447258170202874657361685313955640597103333571785955296085649998
| 2025-04-16T18:14:52
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.213363
|
[
[
0.26852483,
1.37357433,
1.5536434
],
[
-0.03143458,
-1.35123863,
-0.12657443
],
[
-3.23231626,
-1.32731348,
-0.22514516
],
[
-0.5834694,
0.41338006,
0.47660274
],
[
1.67912742,
-1.60166546,
-2.93822565
],
[
0.10370857,
2.67379659,
-0.07439541
],
[
-0.40523172,
0.56629802,
1.74184565
],
[
3.13900266,
1.81648995,
-0.17688039
],
[
-0.86504361,
0.44799278,
1.41297624
],
[
0.54897187,
-1.42498407,
-0.33956032
],
[
0.90476743,
-1.97835561,
-1.79884317
],
[
-1.37203346,
-0.79962187,
0.41676158
],
[
-2.58124481,
0.37226322,
3.41009654
],
[
-1.96083713,
-1.7643639,
1.47109399
],
[
1.50429749,
1.90924536,
-1.55935511
],
[
-2.61383587,
0.49175683,
2.98197299
],
[
1.41255072,
1.53351166,
0.3354067
],
[
-0.87773741,
-2.53613351,
0.75242719
],
[
-0.24865071,
1.42360595,
0.02818393
],
[
0.35606707,
-0.8691255,
-1.57772436
],
[
-1.46531286,
-0.52932992,
-2.3467033
],
[
0.54838283,
0.71876527,
0.06308795
],
[
0.63383065,
-0.28675087,
1.35358065
],
[
1.19665228,
-0.07973328,
-0.40024764
],
[
0.97782561,
0.93071887,
-1.82337922
],
[
1.85335367,
1.27039386,
-1.08369879
],
[
0.59980285,
-0.22028089,
-0.14150174
],
[
0.51028138,
-1.17289656,
-1.3854446
]
] |
[
[
-5.350692748462795,
-4.275156166132369,
5.002391118733802
],
[
-4.275156166132369,
-10.155156003808166,
-0.5500852307158997
],
[
5.002391118733802,
-0.5500852307158997,
-8.122325458833911
]
] | false
| null | null | null | null | null | 4.293037
| 2.274022
| null |
CO_1130213799360796766901307
|
11302137993607967669013073886503084599819216427572875428570416358284072132067693577602946638100406662001318814370757005010842738445589666555856297697706740
|
2466282412767518448288204320549247717316694753044436439650861515885864972284168384346085012203448209765930400796140938919609646761542568013263788400477618
|
[
[
5.41808,
0,
0
],
[
0,
8.69233,
0
],
[
-0.2847652316038549,
0,
4.953771953306854
]
] |
[
[
0.363406,
8.15343,
4.88918
],
[
5.10535,
0.740892,
-0.0637746
],
[
4.69189,
3.76947,
2.54351
],
[
0.279807,
4.87479,
2.63008
],
[
1.38024,
8.28034,
3.79835
],
[
4.11729,
0.479206,
1.09969
],
[
3.57052,
3.92389,
3.65657
],
[
1.14163,
4.75813,
1.38405
],
[
1.4296,
0.414931,
2.87237
],
[
4.16736,
8.35478,
2.00041
],
[
3.49896,
4.97854,
4.37476
],
[
1.29074,
3.7481,
0.708109
],
[
2.25311,
7.20943,
3.69783
],
[
3.13374,
1.39301,
1.08856
],
[
2.70907,
2.88694,
3.92989
],
[
1.95584,
5.82293,
1.07923
],
[
5.11566,
7.19724,
4.75831
],
[
0.144465,
1.83838,
-0.19656
],
[
-0.325662,
2.69779,
2.58472
],
[
5.24966,
5.86551,
2.99124
],
[
1.24138,
8.15408,
0.985459
],
[
4.13105,
0.528596,
4.0388
],
[
4.12973,
3.83349,
1.53581
],
[
0.76948,
4.67683,
3.58841
],
[
2.87807,
7.18319,
2.99705
],
[
2.37685,
0.957795,
1.80047
],
[
2.03491,
3.24296,
4.61132
],
[
2.74766,
5.68278,
0.54912
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1074886911216679956946430
|
10748869112166799569464305372722131716692652747087106433747235899539839357858277260952737298240182187617823615149350478747237526243697333924062970897267793
| 2025-04-16T18:45:21
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.411159
|
[
[
2.48013846,
0.67071776,
-0.05309459
],
[
2.55070704,
0.13223394,
0.18778033
],
[
-0.05349773,
-0.76700098,
1.14710453
],
[
-0.5229415,
1.0164999,
-1.50669041
],
[
0.47952197,
-4.66527332,
2.19804026
],
[
-4.78093366,
-3.50578737,
0.00412097
],
[
-0.86611216,
0.36767097,
-0.9188072
],
[
-1.10715652,
-2.23193127,
-1.52398186
],
[
-0.29856638,
1.64686572,
-1.0140355
],
[
2.00200617,
3.58057308,
-0.91935047
],
[
0.83026917,
0.09403685,
-0.25233716
],
[
-0.23977037,
0.76815335,
1.98785867
],
[
-1.73543358,
1.20286998,
1.02144542
],
[
5.24755255,
1.50205677,
-4.0432898
],
[
-1.23477353,
-0.36593188,
2.10027351
],
[
0.88354476,
-0.04764513,
-2.53716041
],
[
1.70027938,
0.50731767,
0.57157959
],
[
-2.23196546,
-1.31284305,
0.11068423
],
[
-1.17795598,
0.81511765,
0.09744845
],
[
0.35114469,
-0.3200549,
0.30650415
],
[
-2.30551267,
-1.19510602,
-2.72504615
],
[
-0.27983846,
0.55820547,
1.06681821
],
[
0.71194799,
-0.29518435,
0.40238859
],
[
-0.16048061,
0.13642098,
0.6178065
],
[
-0.77827759,
1.26117182,
0.11940208
],
[
-2.02726084,
-0.89488539,
3.57077512
],
[
1.52602923,
0.19612382,
-1.98503534
],
[
1.03733536,
1.14560764,
1.9687983
]
] |
[
[
-8.896296594469193,
3.179454882840709,
1.171252192098592
],
[
3.179454882840709,
-6.0750687052007,
-4.897726436708653
],
[
1.171252192098592,
-4.897726436708653,
-8.496309077056138
]
] | false
| null | null | null | null | null | 6.79273
| 2.532053
| null |
CO_1252016011341534411137333
|
12520160113415344111373330351778455998459642140177648617949975098657038728316559076269142499236039046767937656602571654911514436756609319633467237517630134
|
10528948152450593368520123834375569210094620171486342088635850230739617742989689971349760599023790656808847499443863497272038033029624262835313053979730979
|
[
[
5.44572,
0,
0
],
[
0,
8.73668,
0
],
[
-0.2862177670006029,
0,
4.979040238585464
]
] |
[
[
0.138886,
8.3398,
5.01126
],
[
4.96453,
0.853243,
0.090471
],
[
4.87031,
3.70118,
2.50646
],
[
0.523128,
4.72243,
2.57885
],
[
1.18201,
8.58347,
3.76643
],
[
3.99491,
0.542939,
1.20784
],
[
3.86171,
3.84728,
3.68334
],
[
1.44707,
4.65785,
1.40787
],
[
1.2258,
0.837747,
3.11741
],
[
3.87419,
8.10969,
1.76225
],
[
3.7248,
4.83457,
4.42531
],
[
1.34491,
3.81444,
0.427408
],
[
2.04761,
7.44654,
3.60585
],
[
2.79328,
1.25032,
1.15355
],
[
2.92035,
2.92692,
3.64516
],
[
2.41538,
5.49598,
1.38896
],
[
4.86908,
7.4633,
4.82545
],
[
0.293892,
1.76227,
0.17929
],
[
-0.0493167,
2.69169,
2.48685
],
[
5.5339,
5.74896,
2.54386
],
[
1.1867,
8.40908,
1.03605
],
[
4.19589,
0.869857,
4.05843
],
[
4.21024,
3.84343,
1.61602
],
[
1.17813,
4.6269,
3.42957
],
[
2.7415,
7.37952,
2.87639
],
[
2.19167,
1.21214,
1.8408
],
[
2.20804,
3.07945,
4.5154
],
[
2.76153,
5.1848,
0.356122
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1072159255163578332181045
|
10721592551635783321810453751870467128230864852391139004434738640382200726509352884659850444250785657798754104175184113059338083415348045695876814863122844
| 2025-04-16T18:23:00
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.388449
|
[
[
-0.29970718,
1.40285432,
0.6298043
],
[
-0.83550008,
0.87953101,
-0.64861552
],
[
-1.14855618,
1.04641932,
-1.13080322
],
[
0.7980031,
-1.00728223,
-0.89197361
],
[
1.56894019,
-1.56108521,
0.96054856
],
[
0.26957718,
1.29061534,
2.59071959
],
[
-2.17214615,
0.86340556,
-6.8274549
],
[
-0.20635656,
-1.36124022,
2.38087918
],
[
0.26941469,
-0.54337689,
2.0588034
],
[
0.42615717,
-0.8319823,
-0.20465706
],
[
2.73965362,
0.70949027,
1.68198469
],
[
-1.242764,
1.07619759,
-1.0142597
],
[
-0.53609424,
-2.24941246,
1.36927261
],
[
0.19311666,
-0.00094874,
-0.60964761
],
[
-0.63573198,
0.91379946,
0.21508803
],
[
0.65337978,
-0.06354587,
-0.11400301
],
[
0.95079379,
-2.00123921,
-0.19324316
],
[
-0.60720635,
-1.63561534,
0.93108268
],
[
-1.32130018,
1.0815532,
0.19114591
],
[
0.35499852,
0.35175173,
-1.55743552
],
[
3.22251572,
1.62650181,
2.38195133
],
[
-0.77258542,
3.13236381,
2.88120833
],
[
1.59745167,
-0.59148919,
-1.89900259
],
[
-0.40753466,
0.54908088,
0.15911998
],
[
-1.42651747,
-0.91023128,
-0.72793588
],
[
-2.21258782,
-1.38108041,
-1.82142004
],
[
-0.56018342,
-0.46024152,
-0.85616662
],
[
1.34076935,
-0.32479344,
0.06501037
]
] |
[
[
-10.186917824111765,
3.3379580738134753,
-1.268665075852284
],
[
3.3379580738134753,
-7.3213350444986105,
-1.2342009599999137
],
[
-1.268665075852284,
-1.2342009599999137,
-11.549334935394626
]
] | false
| null | null | null | null | null | 7.216497
| 2.219783
| null |
CO_4338928017741593075300515
|
433892801774159307530051579067688794672426360182907612459395862815724660795081048179008557298697310703461923820634407417205884148056671307448028019962230
|
12784669295955135265407455657890466725279791765387948006156322168035526003891931373609660302943322415547728280655935810443099324932463807671712000777915755
|
[
[
6.92372,
0,
0
],
[
-1.4890811454014214,
7.10305307554505,
0
],
[
-0.7217131791433985,
-2.0818304726310393,
5.337393366276796
]
] |
[
[
2.0656,
0.663826,
2.25574
],
[
2.70141,
4.80269,
2.65549
],
[
3.20328,
-0.258146,
4.03929
],
[
1.59409,
5.75808,
0.941755
],
[
2.4343,
0.62769,
3.55693
],
[
2.34989,
4.85319,
1.33573
],
[
1.85525,
1.68667,
4.54631
],
[
2.94562,
3.70188,
0.604095
],
[
2.48233,
0.107748,
1.49443
],
[
2.2571,
5.63969,
3.11815
],
[
0.647115,
1.51773,
4.18502
],
[
4.00268,
3.37824,
0.958785
],
[
2.1015,
2.75794,
3.99841
],
[
2.37067,
2.90137,
1.15369
],
[
5.73648,
0.361897,
2.8658
],
[
-0.758888,
4.08812,
2.90828
],
[
-1.09853,
2.06036,
1.34667
],
[
5.23634,
2.66777,
4.33903
],
[
6.02472,
0.850679,
1.6201
],
[
-1.36909,
3.79917,
4.05773
],
[
6.40728,
-0.337392,
0.663015
],
[
-1.73589,
4.98862,
4.81462
],
[
5.22005,
1.01426,
3.53689
],
[
-0.669426,
3.22192,
2.37509
],
[
3.99579,
6.36259,
0.38843
],
[
0.697851,
-1.50272,
5.31783
],
[
-1.48172,
6.15694,
1.44291
],
[
6.04322,
-1.42954,
4.17887
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5042255178781519689330595
|
5042255178781519689330595265427572698838146260617478406380228808226809957274022891307829762887088946203094602375990291053612556423273753992864201293271824
| 2025-04-16T17:43:54
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.600488
|
[
[
-1.01460679,
2.35341954,
-0.90660011
],
[
0.70824945,
-1.82738114,
-0.59057722
],
[
0.07467258,
-3.64299769,
-0.93874148
],
[
-4.01412268,
-0.72577641,
-5.23118773
],
[
0.12537012,
-1.27824678,
0.90563209
],
[
-3.71319449,
-1.51677608,
-1.01354699
],
[
-3.27550952,
1.61171333,
0.00020517
],
[
1.60946824,
-4.88764374,
-3.69573001
],
[
-0.31592776,
0.41013867,
0.70922185
],
[
2.0759884,
1.50720541,
-1.72273772
],
[
1.26545014,
-2.10728182,
-0.85243363
],
[
-1.01095506,
4.33791417,
3.83890271
],
[
-0.02402234,
2.77246888,
-0.5886998
],
[
0.96551259,
-0.89770332,
1.51135825
],
[
1.63398475,
1.6573818,
0.75022736
],
[
-0.47845394,
-0.78441919,
-0.51148028
],
[
-0.89892794,
-0.56834385,
-0.079253
],
[
0.51262983,
0.01841013,
0.46437406
],
[
0.08755895,
2.21788352,
0.29311333
],
[
-0.51442986,
1.63660496,
0.3234611
],
[
1.48457223,
-0.29884457,
0.82235763
],
[
-0.30734027,
-0.09251064,
1.32299454
],
[
0.45847903,
0.28277877,
2.12972165
],
[
3.03866892,
-1.08174861,
4.83218065
],
[
-0.84624678,
-0.31618256,
1.1120429
],
[
1.0503778,
0.58694142,
-1.29170189
],
[
1.14750074,
0.58738493,
-1.53394874
],
[
0.17525366,
0.04561139,
-0.05915442
]
] |
[
[
-1.7306665869560984,
-1.2675275184013977,
8.93008931373657
],
[
-1.2675275184013977,
-13.183914170074273,
-2.939545129123214
],
[
8.93008931373657,
-2.939545129123214,
-6.369153589912242
]
] | false
| null | null | null | null | null | 6.633646
| 2.63821
| null |
CO_4552510701191414990131128
|
4552510701191414990131128828938292272238665966765534276488347346843606453458681131487820361949253702941483509967529888995164189440235659261653995636667363
|
12157638482733537711586996652997692062245733761544950763421673078156507514574459237842708583121991681150442084814400153440080994509496866139772698647023132
|
[
[
5.37137,
0,
0
],
[
0,
8.6174,
0
],
[
-0.28231009670567725,
0,
4.91106246123973
]
] |
[
[
0.404501,
8.01547,
4.76087
],
[
4.95899,
0.580376,
-0.0646617
],
[
4.52334,
4.00413,
2.49419
],
[
0.356708,
4.96229,
2.63314
],
[
1.37342,
8.06482,
3.59059
],
[
4.08498,
0.444516,
1.20924
],
[
3.62927,
3.92972,
3.72696
],
[
1.24587,
4.89379,
1.4674
],
[
1.35199,
0.323238,
2.71716
],
[
3.96743,
8.05903,
2.00388
],
[
3.48488,
4.96879,
4.45521
],
[
1.30717,
3.7906,
0.616173
],
[
2.19187,
6.9806,
3.53845
],
[
3.02518,
1.28578,
1.16509
],
[
2.72922,
2.868,
3.82163
],
[
2.10746,
5.86048,
1.29647
],
[
5.39797,
7.01447,
4.78908
],
[
0.0099193,
1.58381,
-0.14713
],
[
-0.541798,
2.85543,
2.3562
],
[
5.35078,
5.94085,
2.66216
],
[
1.11629,
8.15979,
0.802815
],
[
4.10017,
0.53737,
3.8788
],
[
3.98364,
4.09301,
1.45615
],
[
0.823284,
4.73117,
3.45075
],
[
2.88174,
7.23927,
2.77286
],
[
2.31409,
0.884523,
1.96376
],
[
2.11112,
2.98721,
4.69712
],
[
2.70496,
5.55326,
0.520611
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5052259811001490622038951
|
5052259811001490622038951750102879025100307404360769643147270797774534059783096804692069218224988857494402231791493945393052727575800454552956247269724240
| 2025-04-16T20:04:52
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.131699
|
[
[
0.19290249,
-0.2581116,
0.21041608
],
[
0.05248626,
-0.39051498,
-0.72389925
],
[
-0.36516363,
0.9734879,
0.39015168
],
[
-0.36135197,
0.30936502,
1.92913465
],
[
0.66140985,
0.85792345,
0.70850914
],
[
1.30510659,
-0.11145068,
-0.92029638
],
[
3.37876917,
-1.02860414,
-0.77952792
],
[
-3.55607174,
-0.07278616,
0.72549873
],
[
0.11391508,
-0.68945545,
-0.99901845
],
[
0.38336371,
-0.24472669,
-0.71869816
],
[
-0.77041849,
0.79188696,
0.56591313
],
[
0.97724017,
0.67094659,
0.20805606
],
[
-1.37473081,
-1.35134533,
0.05640051
],
[
0.09620892,
0.52299369,
-0.36930234
],
[
-1.168745,
0.41503663,
1.08700677
],
[
-0.06555184,
-1.26374396,
0.03040562
],
[
-2.19586922,
0.07767306,
0.81025955
],
[
0.07439798,
-1.74234522,
-0.42089694
],
[
3.12422447,
1.78747375,
1.47659358
],
[
0.43765154,
0.97776493,
-0.16828648
],
[
1.78850759,
-0.4634356,
-0.67421215
],
[
-2.8334403,
-0.97092785,
-0.75589587
],
[
-0.15390115,
-0.0672246,
-0.39841238
],
[
1.17069441,
0.64910737,
-0.70771724
],
[
-0.68473002,
-1.04623806,
-1.74162505
],
[
0.7417656,
-0.02372769,
0.23810944
],
[
-0.8847195,
2.28587432,
-0.40403076
],
[
-0.08394989,
-0.5948959,
1.34536417
]
] |
[
[
-0.6198951693142312,
3.628819299451577,
3.638828872219324
],
[
3.628819299451577,
-11.772421478681416,
-0.7607275303488199
],
[
3.638828872219324,
-0.7607275303488199,
-9.384789202430547
]
] | false
| null | null | null | null | null | 3.890523
| 1.694581
| null |
CO_8772625220763311201486987
|
877262522076331120148698711758973963847653269158217144273327245617922804847625504797905537382294028988371655980050370604414936145992974923781321516517483
|
5814001794998089894573205421222457268327502808775411044832660007429848806297707140561599014959163819249548658353284758439730686327204519582453190406006476
|
[
[
6.84403,
0,
0
],
[
-1.4719404599705908,
7.021290440417742,
0
],
[
-0.7134052990646251,
-2.057865830705721,
5.275952858743183
]
] |
[
[
2.2269,
0.525186,
2.27654
],
[
2.21029,
4.62361,
2.71176
],
[
2.47071,
-0.654632,
4.19606
],
[
1.86829,
5.71562,
0.74376
],
[
2.13153,
0.430106,
3.50705
],
[
2.28289,
4.66499,
1.47659
],
[
1.62611,
1.63563,
4.4011
],
[
2.93537,
3.54054,
0.566825
],
[
2.9536,
-0.585004,
1.44854
],
[
1.35541,
5.62498,
3.63505
],
[
0.571756,
1.48239,
4.25548
],
[
3.99921,
3.47033,
0.515395
],
[
2.11174,
2.59922,
3.98707
],
[
2.61473,
2.58696,
1.06047
],
[
5.63041,
0.732698,
2.74125
],
[
-0.9629,
4.09925,
2.69049
],
[
-0.158857,
2.06602,
1.28963
],
[
5.19444,
2.74176,
4.34016
],
[
6.19187,
0.898262,
1.60428
],
[
-1.39142,
3.88372,
3.88764
],
[
6.47834,
-0.275602,
0.780692
],
[
-1.62917,
5.10071,
4.7849
],
[
5.46514,
1.6817,
3.46302
],
[
-0.712036,
2.89783,
2.04546
],
[
3.95201,
6.50696,
0.758008
],
[
0.731317,
-1.47343,
5.17426
],
[
-1.3558,
5.76934,
1.27752
],
[
6.28561,
-1.16827,
4.02221
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1028012509842819672840126
|
10280125098428196728401263644608547458177258739645494245836182821897048517085190997794483448263762372414789493965822714484348445757371424049209943044829741
| 2025-04-16T16:29:11
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.196273
|
[
[
-0.3826798,
1.57403997,
1.62572148
],
[
1.65730364,
-1.43098245,
5.56026078
],
[
0.03859742,
-0.63384787,
0.29630715
],
[
0.12564215,
1.75804618,
-1.30181764
],
[
2.0069594,
-3.41362615,
-3.37685396
],
[
-1.13093074,
-0.91289109,
-6.26108025
],
[
-2.19502589,
3.97374761,
1.51456519
],
[
6.07515523,
2.45328739,
3.06476974
],
[
0.15370806,
-2.22051248,
0.53494881
],
[
-1.64625689,
2.28029708,
-0.01589045
],
[
1.81212653,
-1.65947493,
0.74137942
],
[
-0.23978837,
0.81285457,
0.32238458
],
[
-1.92549576,
-1.30495078,
-0.87389747
],
[
-4.56374453,
-1.42150716,
-1.57147812
],
[
-0.62378406,
0.47508502,
-0.89047774
],
[
-0.51356211,
0.57537479,
0.35561173
],
[
-1.38802187,
-2.78101755,
-0.40620797
],
[
-0.2256473,
0.4830719,
0.70378113
],
[
0.93111996,
4.09347827,
2.58462093
],
[
0.40008771,
-1.15305895,
-1.67971132
],
[
1.4538879,
2.47003633,
-1.05513048
],
[
-5.32218091,
-1.28965734,
-1.12518767
],
[
2.16117859,
-0.93256826,
-2.54461969
],
[
-0.16427093,
-0.68993574,
0.81065885
],
[
-2.48022845,
-1.62091557,
-1.02250008
],
[
3.38450736,
1.60398048,
1.11013977
],
[
1.81633671,
-0.44980335,
1.37639534
],
[
0.78500643,
-0.63855016,
1.52330823
]
] |
[
[
3.829010754806529,
5.40866100601433,
6.462692296534359
],
[
5.40866100601433,
-10.06031897387249,
-2.354344627279059
],
[
6.462692296534359,
-2.354344627279059,
-4.893749960380428
]
] | false
| null | null | null | null | null | 7.233184
| 3.155184
| null |
CO_8743237459070806257932139
|
8743237459070806257932139374999692768655457387258204256961823353753132314124610245930182220713101515823192892219547529320901981808697061152341157184112780
|
9092937816846465146849552717373937735021489567533612229272665124475458181534277247235596919494483763988174587362089926837580649455746744416763443162356384
|
[
[
6.84403,
0,
0
],
[
-1.4719404599705908,
7.021290440417742,
0
],
[
-0.7134052990646251,
-2.057865830705721,
5.275952858743183
]
] |
[
[
2.39527,
0.348647,
2.41336
],
[
2.01787,
4.52655,
2.60332
],
[
3.35227,
-0.52341,
4.25469
],
[
1.53289,
5.62951,
0.805766
],
[
2.65636,
0.457898,
3.66363
],
[
1.92515,
4.56839,
1.43955
],
[
2.38727,
1.61882,
4.45002
],
[
2.13836,
3.29041,
0.380197
],
[
2.84726,
-0.426803,
1.41103
],
[
2.18255,
5.58424,
3.68734
],
[
1.73629,
2.42916,
3.85362
],
[
2.6795,
2.45965,
0.905914
],
[
3.37314,
2.15607,
4.85083
],
[
1.33681,
2.80574,
0.0826525
],
[
5.46654,
0.584617,
2.85532
],
[
-0.792968,
4.32544,
2.76351
],
[
-0.418598,
2.10068,
1.41982
],
[
5.09129,
2.81051,
4.13271
],
[
6.03523,
0.888727,
1.6301
],
[
-1.40908,
3.98179,
3.90423
],
[
6.56113,
-0.215044,
0.79241
],
[
-1.5991,
5.16344,
4.80056
],
[
5.05237,
1.42893,
3.5332
],
[
-0.682823,
3.58428,
2.08386
],
[
4.52831,
5.95596,
0.673898
],
[
0.824974,
-1.65143,
5.04041
],
[
-1.12243,
6.31259,
1.46717
],
[
6.22785,
-1.09352,
4.07464
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1074675470748321167376541
|
1074675470748321167376541932702030513352343827247616281014331026998527905372563495872541044328239218410786008867592003316578499192277028106840887086113216
| 2025-04-16T17:42:29
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.885897
|
[
[
-0.66232336,
-0.57999764,
2.40598859
],
[
-0.39589373,
0.36536958,
0.28970379
],
[
0.50073127,
-1.60040124,
0.3107439
],
[
0.52138495,
-2.5836596,
-1.32081347
],
[
0.90703334,
2.41502525,
-4.11353957
],
[
1.10263317,
1.2122486,
-0.13357683
],
[
1.1004539,
-0.38544425,
2.03064338
],
[
-0.17222155,
0.48475597,
-2.62431415
],
[
-0.51240845,
0.33496216,
1.49795637
],
[
-0.34422585,
-0.09215968,
0.04007014
],
[
0.69616681,
0.53074454,
0.16497901
],
[
-0.72782147,
0.66592471,
0.34128965
],
[
-1.85528611,
-0.41831376,
0.51927819
],
[
-0.06879632,
-0.25446783,
0.64882995
],
[
0.00561375,
-2.1847947,
0.70597711
],
[
-1.04294885,
2.28168033,
0.78538309
],
[
0.13957213,
-0.83476398,
-0.34538336
],
[
-0.81608979,
0.31210222,
0.24282844
],
[
0.41797694,
2.694766,
-1.16878074
],
[
0.71365803,
-0.07448129,
0.33546352
],
[
-0.91880951,
-0.72990638,
0.19340282
],
[
1.90933843,
-0.691274,
-0.37164539
],
[
-0.26450311,
0.76592292,
0.69469974
],
[
0.38778267,
-1.5477926,
-0.3921178
],
[
-0.04125028,
0.17709739,
-0.56034
],
[
-0.87563785,
-0.57267333,
-0.09916723
],
[
0.2643113,
0.23140888,
-0.22273192
],
[
0.03156005,
0.07812171,
0.14517225
]
] |
[
[
-3.989260497664089,
-0.15213082293932959,
0.8196724092217974
],
[
-0.15213082293932959,
0.22196521924996465,
2.674868998080082
],
[
0.8196724092217974,
2.674868998080082,
-2.8023108930308034
]
] | false
| null | null | null | null | null | 4.85554
| 1.593532
| null |
CO_2194960629660412464924903
|
2194960629660412464924903593935726016946013030814871090700720153121043203495678896250166353786634776440999172375443769007567723527560542455348882073899247
|
11682069448667558047122400520890961891630406468238325984891612544162494103882011334000501820868481004375340565201381127728719805191254628938970189369970039
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.84151,
0.764684,
2.45796
],
[
2.18224,
4.69888,
2.67138
],
[
2.59286,
-0.491721,
4.3414
],
[
1.76291,
5.95902,
0.813537
],
[
2.44891,
0.590823,
3.67904
],
[
2.05035,
4.78841,
1.44815
],
[
1.88943,
1.83239,
4.29204
],
[
2.38645,
3.60241,
0.587654
],
[
3.3287,
-0.265327,
1.34582
],
[
1.61386,
5.88108,
3.74445
],
[
0.914692,
2.02244,
3.80275
],
[
3.25155,
2.98623,
0.933674
],
[
2.75694,
2.55189,
4.03535
],
[
1.50067,
2.95975,
0.520271
],
[
5.83941,
0.531538,
2.8458
],
[
-1.10502,
4.02991,
2.64054
],
[
-0.62121,
1.91573,
1.19799
],
[
5.54682,
2.59529,
4.32115
],
[
6.27053,
0.737883,
1.65053
],
[
-1.52518,
3.72976,
3.86211
],
[
6.86301,
-0.382109,
0.883188
],
[
-2.1229,
4.91218,
4.68143
],
[
5.67598,
1.39212,
3.30503
],
[
-0.9425,
3.27436,
2.04301
],
[
4.84134,
5.74745,
1.18982
],
[
0.103433,
-1.29643,
4.55226
],
[
-0.506937,
6.44806,
1.33497
],
[
5.27897,
-1.84473,
4.20626
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5078108188841154708944631
|
5078108188841154708944631997900633138656247216123605379500456065806478418746805321910155901365896455547088900128718986764638485759798074275069555673309029
| 2025-04-16T18:57:59
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.770632
|
[
[
3.51045444,
1.26756822,
1.46940452
],
[
-3.26381228,
-5.79454956,
-1.60133738
],
[
-0.45506769,
-1.75745585,
-2.00946263
],
[
1.86042266,
-2.96247888,
0.43878232
],
[
1.18885566,
0.62475928,
-0.83967144
],
[
-3.67236947,
0.62727587,
0.90870584
],
[
-2.96975022,
1.78118535,
3.2752992
],
[
3.15459049,
2.42121569,
-1.30543801
],
[
-0.70921593,
0.01437067,
0.56531046
],
[
1.25228532,
0.27126691,
-1.75937853
],
[
0.76893188,
-1.43047183,
-1.25791963
],
[
-0.44155165,
-1.15690584,
0.33685861
],
[
1.05059762,
-0.44900888,
-0.28333053
],
[
3.78574179,
0.04723915,
-2.29789551
],
[
1.59108176,
1.91364606,
0.46572569
],
[
-3.42449883,
-1.0355127,
2.75564898
],
[
-1.78099406,
-2.15186734,
-0.40178978
],
[
2.41339542,
4.16872678,
0.33545401
],
[
0.4556575,
0.11922827,
-0.49415927
],
[
-1.77143983,
3.96197221,
0.2199307
],
[
-0.39709495,
0.27923939,
-1.36424225
],
[
0.13115999,
1.16745174,
1.81318659
],
[
-0.67469449,
-0.56099872,
0.73004316
],
[
1.00097994,
0.60569994,
0.56451394
],
[
-2.86403593,
0.92752324,
1.68016795
],
[
-1.08450612,
-0.99467817,
2.0622132
],
[
0.14780609,
-1.03234587,
-1.97793986
],
[
1.19707111,
-0.87209461,
-2.0286806
]
] |
[
[
5.937042866780131,
1.1278522784291571,
1.970182346119937
],
[
1.1278522784291571,
9.13176749205711,
1.9314272538036474
],
[
1.970182346119937,
1.9314272538036474,
0.22877368270381038
]
] | false
| null | null | null | null | null | 6.840582
| 2.856699
| null |
CO_8766825800724272941989255
|
8766825800724272941989255112179822796680213678746812652853374834397767465870969608808832745082623936723741423003545475192213980643490926640410786831736617
|
1936176704500624755059869955818004025098983068579214303936846674312244935547742543346767771989275028178807694558269306015306382665721551289326603825714901
|
[
[
5.27543,
0,
0
],
[
0,
8.46348,
0
],
[
-0.27726783040941977,
0,
4.823347267854561
]
] |
[
[
0.329874,
7.93826,
4.81208
],
[
5.01832,
0.71624,
0.0180871
],
[
4.53298,
3.63598,
2.40376
],
[
0.251321,
4.70726,
2.48167
],
[
1.34911,
7.96768,
3.68724
],
[
4.03457,
0.514437,
1.137
],
[
3.51595,
3.7252,
3.41279
],
[
1.2061,
4.61504,
1.39426
],
[
1.32729,
0.383816,
2.82076
],
[
4.01516,
8.14093,
2.05758
],
[
3.5202,
4.70492,
4.23027
],
[
1.22403,
3.79196,
0.503729
],
[
2.30749,
7.03886,
3.69059
],
[
2.91134,
1.36194,
1.06144
],
[
2.54099,
2.78408,
3.62253
],
[
2.15638,
5.68839,
1.31407
],
[
5.10728,
7.04047,
4.78018
],
[
0.27966,
1.53433,
0.126177
],
[
-0.320494,
2.64086,
2.64336
],
[
5.19041,
5.64362,
2.50333
],
[
1.159,
7.80764,
0.984645
],
[
4.24501,
0.593882,
3.79671
],
[
4.23891,
3.61659,
1.32925
],
[
0.71465,
4.5107,
3.42851
],
[
3.09717,
7.07703,
2.93243
],
[
2.23568,
1.08648,
1.66334
],
[
2.13285,
3.18718,
4.541
],
[
2.91744,
5.43499,
0.823094
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5072242116978554467722318
|
507224211697855446772231868314672265166316581019252558964437131859974757452944924415881757454963215934154805716751096994031497920266157622932298066145489
| 2025-04-16T16:01:29
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.95985
|
[
[
-0.94210706,
2.31919325,
1.25054262
],
[
1.59911055,
-0.81688786,
2.0080444
],
[
0.34809073,
0.84289175,
-0.51151757
],
[
1.48844714,
-0.94925396,
1.51629811
],
[
0.74148637,
-1.80936825,
0.74839365
],
[
-2.5510945,
0.8233691,
-4.27360468
],
[
0.54861706,
0.87002307,
0.31082489
],
[
2.31673039,
-1.86051471,
-1.24628462
],
[
-0.02904473,
-1.26901523,
-0.76330708
],
[
-1.29583956,
1.75063754,
1.61716716
],
[
-1.2288641,
-0.07709584,
-0.20602694
],
[
-2.16279299,
-0.90035207,
-0.02146563
],
[
0.10888806,
0.53561575,
-0.98532603
],
[
0.86586456,
0.62671743,
0.67560183
],
[
2.3740619,
0.39190903,
0.78109783
],
[
-0.87521438,
-0.51432907,
0.67184133
],
[
-0.64453261,
-2.70986224,
0.23154438
],
[
1.01923324,
2.14633252,
-0.47443453
],
[
-0.73164496,
3.09332442,
0.29552374
],
[
1.62318894,
-4.05013331,
-1.17386381
],
[
0.59251969,
-0.76263473,
0.17314278
],
[
0.42481865,
3.4278369,
-1.28757732
],
[
-0.84581895,
-0.57541336,
-2.30411501
],
[
-0.8606064,
0.45273081,
0.6955266
],
[
-1.55703212,
0.11088555,
0.44167969
],
[
-1.26745303,
0.03625463,
-0.6266187
],
[
-0.29314238,
0.48601196,
1.09570919
],
[
1.23413075,
-1.61887231,
1.36120397
]
] |
[
[
-3.700515774160095,
-2.58316811636501,
0.7663142686377953
],
[
-2.58316811636501,
-7.222023142310936,
1.0677653554804274
],
[
0.7663142686377953,
1.0677653554804274,
-0.5023408844837066
]
] | false
| null | null | null | null | null | 5.044771
| 2.223418
| null |
CO_2692806726638186885810625
|
26928067266381868858106259367919212181679525389806514601620808597876121722600080152750090202743864454481217643141368441630775316244166496246836039304942
|
1533674226800848888823187804313856447126065459888262705115314707435103428346716182874837974974080263125200594871025889565606483085072350858312734655235242
|
[
[
6.84403,
0,
0
],
[
-1.4719404599705908,
7.021290440417742,
0
],
[
-0.7134052990646251,
-2.057865830705721,
5.275952858743183
]
] |
[
[
2.43019,
0.430378,
2.23412
],
[
2.83702,
4.58383,
2.51769
],
[
2.72263,
-0.763594,
4.10656
],
[
1.5729,
5.43115,
0.823183
],
[
2.34825,
0.294917,
3.54972
],
[
2.35554,
4.58133,
1.35468
],
[
1.75783,
1.3873,
4.37971
],
[
2.85895,
3.45335,
0.582017
],
[
2.98996,
-0.257913,
1.83743
],
[
2.45391,
5.25931,
3.05837
],
[
0.696957,
1.29632,
4.34708
],
[
4.04486,
3.5881,
0.668053
],
[
1.98377,
2.37792,
4.03537
],
[
2.46601,
2.46886,
0.939435
],
[
5.13622,
0.789908,
2.68385
],
[
-0.75225,
4.33443,
2.92266
],
[
-0.164225,
2.11428,
1.62964
],
[
4.76151,
2.93263,
4.19926
],
[
6.12778,
0.957023,
1.75691
],
[
-1.61251,
4.11137,
3.95249
],
[
6.39151,
-0.133218,
0.754504
],
[
-1.74266,
5.20453,
4.90532
],
[
5.24543,
1.54708,
3.50814
],
[
-0.464261,
3.46028,
2.4105
],
[
4.08288,
6.48966,
0.21359
],
[
0.796158,
-1.58042,
5.24974
],
[
-1.4636,
5.93331,
1.0828
],
[
6.11636,
-0.887936,
4.27941
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5067147957152384085208726
|
50671479571523840852087260053885045604807906336841516664829661525060592816426013054442061180999903204534209880502485930387343987091151809746535273180217
| 2025-04-16T18:14:37
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,909.878478
|
[
[
-0.41595451,
0.9227217,
-1.00443345
],
[
2.62186517,
-5.12041068,
0.53591606
],
[
-0.05364557,
0.85355232,
-1.17171617
],
[
0.54877286,
-0.68281044,
-0.20173989
],
[
-0.7816046,
-0.80232255,
2.7609182
],
[
-1.85991795,
1.0810089,
-4.07026557
],
[
7.53188858,
-0.56220765,
-0.28299577
],
[
-1.32759964,
-2.21317789,
0.22559819
],
[
0.89740507,
-0.30615782,
1.59192123
],
[
-1.66088518,
4.61066306,
2.9574408
],
[
-3.23455929,
1.51742863,
-1.24733157
],
[
-0.2661355,
0.51177005,
-0.5325492
],
[
-3.0240198,
-2.09745738,
0.5540228
],
[
0.98628583,
2.10508482,
0.08569361
],
[
0.87330663,
0.89490056,
1.74326567
],
[
0.30593542,
-1.78469825,
-0.88287602
],
[
0.88951795,
-1.72144214,
-0.58728415
],
[
-0.74256367,
-1.23050138,
1.53057648
],
[
-2.17596527,
4.31361569,
1.53501164
],
[
2.73827551,
-2.05268469,
-4.56885434
],
[
2.54750344,
-1.30241928,
2.80614135
],
[
2.94015424,
-1.38707596,
4.57160542
],
[
-0.06053048,
-1.52169898,
-2.10547485
],
[
-0.94252975,
1.71545224,
2.21689776
],
[
-1.25817957,
-1.01747306,
-0.2994691
],
[
0.0694265,
-0.63260551,
-0.30263875
],
[
-1.33415647,
1.4720021,
-2.39654081
],
[
-3.81209021,
4.43694307,
-3.4608401
]
] |
[
[
0.7723169569553152,
-2.6930221553311258,
4.411466181456751
],
[
-2.6930221553311258,
-7.272090944995193,
-6.1635341876239655
],
[
4.411466181456751,
-6.1635341876239655,
-4.517511041587923
]
] | false
| null | null | null | null | null | 7.558142
| 3.284792
| null |
CO_8861715270059186622153489
|
8861715270059186622153489104009253023667947003678751950194426448628157912568224594526523941557414519652614573792555021386945650160271627140544810535908061
|
11814135416581161234177618613327648853476933076756192974683042618703592810314852434723758441994335381435951245570191879425069083946887631453671676348429319
|
[
[
7.08867,
0,
0
],
[
-1.5245546084626647,
7.272264734476822,
0
],
[
-0.7389063788370357,
-2.1314254198741085,
5.464544806269633
]
] |
[
[
2.43247,
1.17824,
2.28883
],
[
2.59332,
5.01889,
2.66088
],
[
2.95325,
-0.0584249,
4.15019
],
[
1.57521,
6.07195,
1.03563
],
[
2.58289,
0.982902,
3.57843
],
[
2.25922,
5.10698,
1.45243
],
[
2.02134,
2.23267,
4.49925
],
[
2.74012,
4.00229,
0.520379
],
[
2.46513,
0.452238,
1.58614
],
[
2.37793,
5.76271,
3.10971
],
[
1.18213,
2.47893,
4.00839
],
[
3.6833,
3.56284,
0.926351
],
[
2.97145,
3.10209,
4.26632
],
[
2.03544,
3.03061,
0.624664
],
[
5.76086,
0.21627,
2.78718
],
[
-1.32926,
3.99615,
2.88687
],
[
-0.48266,
1.72263,
1.40936
],
[
5.76957,
2.43666,
4.44375
],
[
6.49293,
0.476515,
1.68835
],
[
-1.5546,
3.61308,
4.19664
],
[
6.87454,
-0.696409,
0.901856
],
[
-1.81546,
4.70832,
5.0535
],
[
5.76476,
1.08986,
3.51647
],
[
-0.968969,
3.06968,
2.19407
],
[
4.45651,
6.02732,
0.828753
],
[
0.630789,
-1.96727,
5.23859
],
[
-1.09949,
5.88973,
1.74927
],
[
6.29722,
-1.93528,
4.53226
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1029533127807390035614042
|
10295331278073900356140424825305232995134006125941888958842828014013920901898430411211851561934529364010863978680930267671434966329423509758739445491918682
| 2025-04-16T18:29:58
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.665784
|
[
[
-1.85676192,
1.64348986,
1.60403833
],
[
-1.89395449,
-0.51657261,
2.13709249
],
[
0.38814571,
2.63001995,
1.30689634
],
[
-0.17671661,
-0.53653441,
0.61283167
],
[
1.1959604,
-1.85761296,
-1.17933281
],
[
1.56234556,
1.98847059,
-2.35033755
],
[
0.83735925,
-1.46260575,
-0.31625069
],
[
0.57309859,
-0.67667887,
-1.00242825
],
[
-1.0659772,
-1.0219473,
-1.34304658
],
[
0.83476269,
-0.62306877,
-0.26282598
],
[
-0.22933143,
0.63219594,
-0.00884588
],
[
-0.58383604,
0.91366653,
-1.04426217
],
[
-0.36452137,
-0.40388163,
-0.03661972
],
[
0.67454074,
-0.48895407,
1.55531462
],
[
1.86887465,
-0.33696171,
-0.29151538
],
[
-0.47436743,
2.52417325,
2.64393065
],
[
3.5825932,
-3.06804893,
-0.89772029
],
[
-0.59967584,
1.16090982,
0.46257634
],
[
-4.06112812,
1.86333058,
-1.06541053
],
[
1.96458143,
-3.24679877,
-2.72673665
],
[
-1.02646653,
1.23717802,
1.5933595
],
[
0.75785299,
-0.45378137,
2.11168561
],
[
-0.64522629,
-1.05523898,
-0.32412161
],
[
0.39840004,
-2.00375812,
-1.08586315
],
[
0.39540316,
0.17235885,
0.24706742
],
[
0.38130143,
2.63889103,
-1.14106629
],
[
-1.92764366,
0.61473403,
0.37757384
],
[
-0.50961238,
-0.2669742,
0.42401672
]
] |
[
[
-7.39938928450968,
3.557086691539688,
0.0987557119544334
],
[
3.557086691539688,
-2.4874682780141693,
-2.553305419317125
],
[
0.0987557119544334,
-2.553305419317125,
-0.3543448997984075
]
] | false
| null | null | null | null | null | 4.801437
| 2.19982
| null |
CO_3296677911726473488239398
|
3296677911726473488239398011212645899501761969283802272766226857688300919007241564949893789408792766460047412580245034689304065735437106156965017646628446
|
7448538120746092625346176937129755382659342700090929528024307372400271048924526005588031507941877938433351406714123446802097069632076437395093548770524698
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
3.86928,
-0.325184,
2.97525
],
[
1.26605,
4.19419,
2.03442
],
[
1.74953,
-0.970123,
3.46414
],
[
3.06883,
5.15672,
1.09225
],
[
2.78351,
-0.0661505,
3.57843
],
[
2.16515,
4.14232,
1.25562
],
[
2.52128,
1.20901,
4.39948
],
[
2.22869,
3.04486,
0.252037
],
[
4.56094,
-1.2548,
1.93451
],
[
0.460489,
5.41519,
2.76357
],
[
2.05871,
1.81358,
3.62126
],
[
2.4886,
2.11002,
0.866179
],
[
3.4895,
1.66915,
4.67675
],
[
1.26065,
3.02285,
-0.353081
],
[
6.65557,
1.60896,
3.15629
],
[
-1.82568,
4.5745,
2.60975
],
[
-1.60101,
2.21192,
1.57286
],
[
5.64899,
3.45864,
4.43978
],
[
6.33405,
1.48053,
1.89659
],
[
-1.86329,
4.4349,
3.99285
],
[
7.01586,
0.29649,
0.907222
],
[
-2.60301,
5.36463,
4.77195
],
[
6.35289,
2.56298,
3.57815
],
[
-2.17584,
3.76742,
2.2528
],
[
5.14188,
6.40683,
1.33574
],
[
-0.866335,
-0.768002,
4.37696
],
[
-0.16915,
7.24025,
0.874273
],
[
4.68259,
-1.77118,
4.57092
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5125793424981036086884443
|
5125793424981036086884443283425754442858184078717959439846890856632892159784986636786289438825807281470781804560296650313943982581642305937883172843310683
| 2025-04-16T18:56:42
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.857208
|
[
[
0.24894099,
0.70896319,
-0.36545237
],
[
-0.27498653,
-0.76933915,
0.03039302
],
[
0.36760104,
0.68366353,
-2.75401196
],
[
0.18672207,
-0.69407367,
-1.29092027
],
[
-1.01869999,
-2.90700962,
-0.41739124
],
[
0.25975042,
1.61630687,
0.56760466
],
[
-0.99955709,
-0.09373063,
3.95790344
],
[
2.59885174,
-0.28452687,
-1.60365395
],
[
-0.93438757,
0.30604932,
0.90948437
],
[
0.54135009,
0.65569917,
-1.00961422
],
[
0.74856488,
0.09870957,
-1.95505523
],
[
-2.18970319,
0.09835476,
1.53668517
],
[
0.0874016,
1.13496918,
0.33746641
],
[
0.01351244,
-1.58030524,
-1.12779554
],
[
0.19054555,
0.31314968,
-1.84897482
],
[
-1.64163738,
-0.10373685,
1.25525288
],
[
0.90678986,
0.41961165,
-0.20462621
],
[
-0.53956754,
0.23528174,
0.66299828
],
[
0.33889261,
-0.75442237,
0.51196597
],
[
0.16070224,
-0.08982924,
0.52426253
],
[
-0.26311497,
-0.3126041,
-0.07487878
],
[
0.52681538,
-0.62608442,
0.89815352
],
[
0.06679163,
-0.20309254,
0.68315985
],
[
0.54921638,
0.59743101,
0.19878851
],
[
0.00312646,
0.61717915,
0.64185146
],
[
0.95554133,
-0.0090958,
-0.74019902
],
[
0.41702872,
0.82625131,
-0.54395899
],
[
-1.30649088,
0.1162301,
1.22056278
]
] |
[
[
-0.11534259658832503,
-1.896671688280019,
0.23310189520040547
],
[
-1.896671688280019,
-0.41083934403841493,
1.7079492302431214
],
[
0.23310189520040547,
1.7079492302431214,
-1.8013218084336706
]
] | false
| null | null | null | null | null | 4.083246
| 1.574262
| null |
CO_2961865987931516962768608
|
2961865987931516962768608443249938296129888621470923471245613860235063276265456023655655127129870350845086205576915329418626561985493353913070584425462937
|
692161735727698218966414121725004328172730399119973848025291452460326756262008136921272322643176844024174493141813581993292995543383673977174182711798537
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
-0.0971098,
8.22259,
4.7829
],
[
4.7202,
0.612846,
0.122799
],
[
5.00071,
3.7263,
2.62734
],
[
0.222253,
4.9841,
2.07366
],
[
0.963637,
8.6136,
3.73231
],
[
3.78966,
0.246786,
1.30125
],
[
4.12404,
4.02121,
3.71366
],
[
1.41391,
4.66487,
1.18537
],
[
1.40403,
1.07202,
3.68011
],
[
3.46017,
7.72974,
1.44194
],
[
3.94558,
5.32005,
3.99347
],
[
1.92801,
3.40777,
1.23838
],
[
1.35626,
7.676,
2.98957
],
[
3.42206,
1.17671,
2.07832
],
[
3.6826,
3.20309,
4.56389
],
[
1.99679,
5.46077,
0.403804
],
[
4.78091,
7.31311,
4.52452
],
[
-0.0785115,
1.46087,
0.306217
],
[
0.27339,
2.9876,
2.85558
],
[
5.01982,
5.56612,
1.40316
],
[
0.807493,
8.02851,
0.683222
],
[
3.80955,
0.960808,
4.24076
],
[
4.42894,
3.32249,
1.76157
],
[
0.500623,
5.62581,
2.8905
],
[
2.62196,
7.56331,
1.97822
],
[
2.12728,
1.14426,
3.00575
],
[
2.36048,
3.18034,
5.59943
],
[
3.45156,
5.38919,
-0.439083
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5146021276099149069490567
|
5146021276099149069490567844332812813931372988702969048207117790887079994426460509694379547987427757808337220575007919318663529160366184600061623208561150
| 2025-04-16T15:45:59
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.37291
|
[
[
-1.14163836,
1.64535957,
-0.35101562
],
[
0.30297402,
-2.90223919,
-3.78122976
],
[
-1.03558469,
0.34287448,
-0.53400907
],
[
-1.49641037,
0.75851171,
-1.05024821
],
[
1.75269468,
-1.07460274,
2.33154767
],
[
3.19371293,
-0.23342592,
2.42833328
],
[
1.78708037,
0.89215745,
-1.18001312
],
[
-2.60782309,
-3.40993121,
1.23557854
],
[
0.6591172,
-0.5832632,
0.28096332
],
[
-0.99644529,
1.79071694,
1.26409131
],
[
-0.49334654,
0.19663624,
0.13229899
],
[
-0.76856421,
1.73685617,
-0.9929311
],
[
-0.19508253,
-0.15116935,
-0.76909181
],
[
0.80866727,
0.66659345,
1.17273124
],
[
0.38741603,
0.73777473,
1.22519719
],
[
-0.62100469,
0.73660205,
1.41990254
],
[
0.47812072,
-0.66494023,
0.28550517
],
[
-0.1308422,
-0.15156556,
0.54830184
],
[
-1.94432807,
-0.16615349,
-1.80847556
],
[
0.30867622,
2.21503397,
1.17935723
],
[
-3.20476842,
6.35260282,
-4.43443805
],
[
-3.13435899,
-3.92006193,
-1.66313696
],
[
0.55141545,
-1.01299883,
-1.31372211
],
[
0.61476514,
-1.70955053,
-1.70122426
],
[
0.52797135,
1.52221885,
0.25096959
],
[
4.55048457,
1.93208293,
1.10313222
],
[
2.63079796,
-7.01848202,
5.17746014
],
[
-0.78369671,
1.47236232,
-0.45583516
]
] |
[
[
5.55684933462733,
-2.8122659011349564,
-2.811078489421928
],
[
-2.8122659011349564,
6.464269365723148,
-7.1847907931883945
],
[
-2.811078489421928,
-7.1847907931883945,
-1.8613866013423228
]
] | false
| null | null | null | null | null | 9.109681
| 2.771465
| null |
CO_1039427764103702486206414
|
10394277641037024862064145703641320300453313328830358741866373710833673596978553992040514742488065518251202321750934580024972169653577906551806056323875138
|
8518081378190514664259150232548367638568483047431974870393777487759826987592460426441450618166097245863312608855919964223464655885143039429299853810210299
|
[
[
6.8898,
0,
0
],
[
-1.4817849666377114,
7.068249636412573,
0
],
[
-0.718176049517563,
-2.0716273830193876,
5.311234702771436
]
] |
[
[
2.43828,
0.708614,
2.32421
],
[
2.41601,
4.73797,
2.83618
],
[
2.74593,
-0.493016,
4.19068
],
[
1.52544,
5.69861,
0.979678
],
[
2.39442,
0.564415,
3.61383
],
[
2.03641,
4.715,
1.45271
],
[
2.24978,
1.7882,
4.51832
],
[
2.5925,
3.59066,
0.623271
],
[
2.52176,
-0.126706,
1.77486
],
[
1.85556,
5.38839,
3.25587
],
[
1.73396,
2.59323,
4.00364
],
[
3.23296,
2.80418,
1.20737
],
[
3.28755,
2.1731,
4.6308
],
[
1.64792,
2.93902,
0.398262
],
[
5.52635,
0.579361,
2.67662
],
[
-0.914411,
4.18986,
2.75638
],
[
-0.288464,
2.06917,
1.35756
],
[
5.23016,
2.54622,
4.1392
],
[
6.29021,
0.899699,
1.66437
],
[
-1.44934,
3.72969,
3.8791
],
[
6.44654,
-0.321904,
0.693327
],
[
-1.75783,
4.93021,
4.82842
],
[
5.35411,
1.47589,
3.37423
],
[
-0.64166,
3.40725,
2.26815
],
[
3.94991,
6.35666,
0.326833
],
[
0.565964,
-1.75378,
5.15846
],
[
-1.80889,
6.0156,
1.25353
],
[
6.19317,
-1.50379,
4.09634
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5183691001017179459573594
|
5183691001017179459573594108200915410143677059968861996357959663998264477102785142644053359158592888860419620608203234957099179392883772642376480424886804
| 2025-04-16T16:08:09
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.751833
|
[
[
0.38552446,
-0.61690712,
-1.32058901
],
[
-0.04533576,
1.19795737,
-3.37330738
],
[
1.25130933,
-1.74407351,
2.65550807
],
[
-0.42309935,
1.23409681,
-0.53741861
],
[
-2.97020325,
3.72451326,
0.21614424
],
[
-0.64264028,
-3.14364633,
4.7213257
],
[
3.79888116,
-1.08848901,
0.5889042
],
[
3.65145456,
5.06064537,
-2.88191204
],
[
0.37895529,
0.34725898,
0.50963526
],
[
0.11842274,
-0.35569194,
-1.64904859
],
[
-3.45006846,
-1.45251494,
-0.61390047
],
[
0.71414782,
-0.05531396,
-0.13374986
],
[
2.06843913,
0.80290465,
-0.01646407
],
[
-4.17958403,
-3.66769803,
1.92547957
],
[
-0.36309338,
1.38035021,
0.5192026
],
[
0.72299782,
-1.39828726,
-0.53729777
],
[
0.11378756,
-0.57054112,
-0.43584354
],
[
0.213749,
-0.05992781,
0.6070112
],
[
-1.20297925,
0.20170775,
1.06728512
],
[
-0.16451801,
-0.9071169,
-1.7777848
],
[
-0.97247411,
-1.49624916,
-0.9965633
],
[
4.06752169,
-1.15279027,
2.41203171
],
[
0.99129871,
-1.2276112,
-1.37281739
],
[
-0.64928195,
0.91879126,
1.13881324
],
[
2.6043089,
1.9471802,
1.01891519
],
[
-2.2645794,
-1.73903055,
0.65313655
],
[
-1.44649341,
2.03846879,
-1.3681295
],
[
-2.30644649,
1.82201397,
-1.01856655
]
] |
[
[
1.1211541394408149,
2.466729092643877,
2.1055184495408312
],
[
2.466729092643877,
-8.265097969701054,
-6.688690179485395
],
[
2.1055184495408312,
-6.688690179485395,
-10.958385217190628
]
] | false
| null | null | null | null | null | 6.873767
| 2.763548
| null |
CO_5032654640445522380442379
|
5032654640445522380442379808815148447775525535124845920499875151003039483117301839805154553034973742845463064172570987447192546711444807146452427722954613
|
2302415130133089193867341571142858903940285088807084561482710588976853026545621791897348070398841590519695084154910170621903044736625347293319903277210486
|
[
[
6.8898,
0,
0
],
[
-1.4817849666377114,
7.068249636412573,
0
],
[
-0.718176049517563,
-2.0716273830193876,
5.311234702771436
]
] |
[
[
2.34461,
0.531823,
2.42959
],
[
2.27046,
4.50861,
2.96484
],
[
2.93337,
-0.589097,
4.24808
],
[
1.80078,
5.74556,
1.04329
],
[
2.43901,
0.376615,
3.6788
],
[
2.188,
4.70307,
1.58952
],
[
1.62969,
1.49003,
4.56341
],
[
2.41603,
3.38715,
0.822512
],
[
2.76868,
-0.389754,
1.75852
],
[
1.87454,
5.57418,
3.77732
],
[
0.692211,
1.60543,
4.17181
],
[
3.3507,
2.98153,
1.18137
],
[
1.73704,
2.50345,
4.19571
],
[
1.78038,
2.66306,
0.933221
],
[
5.70223,
0.5678,
2.68224
],
[
-0.899316,
4.41276,
2.6109
],
[
-0.299223,
2.09879,
1.28984
],
[
5.15171,
2.86312,
4.00889
],
[
6.36704,
0.908351,
1.55559
],
[
-1.42413,
4.04051,
3.79722
],
[
6.71122,
-0.280266,
0.682305
],
[
-1.75801,
5.2068,
4.63546
],
[
5.38796,
1.45522,
3.24952
],
[
-0.640688,
3.56088,
2.03092
],
[
4.19171,
6.12474,
0.37422
],
[
0.763581,
-1.20578,
4.66861
],
[
-0.992772,
5.96714,
1.27178
],
[
6.14111,
-1.27209,
3.93918
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5191185993021557436661088
|
5191185993021557436661088459766410172172590153734315674449781836291282040091714966195841944861566749430133229872775060762328798276865064847181344218430351
| 2025-04-17T18:06:06
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.890634
|
[
[
0.97892938,
-0.80962398,
0.20738397
],
[
-3.22852259,
1.6539738,
-0.46243956
],
[
3.79134063,
0.54501571,
4.7244172
],
[
-0.90694052,
-2.072819,
1.13572997
],
[
-0.49849415,
-1.44840014,
2.09788238
],
[
0.52860152,
-0.88526509,
0.81147209
],
[
-2.49692366,
-1.09104006,
0.18530462
],
[
1.54293321,
0.887133,
-0.73924437
],
[
-0.67882265,
2.38488239,
-1.40976519
],
[
0.88781305,
0.47681306,
-0.34961103
],
[
0.69174322,
-0.33437518,
-0.89124548
],
[
-0.01290591,
0.84807638,
0.65558759
],
[
-1.0561273,
-2.25116467,
3.2295608
],
[
0.1009508,
0.89481134,
-0.20597244
],
[
0.57137827,
1.09665484,
-0.08302635
],
[
-1.35073624,
-2.80291307,
-0.67376323
],
[
1.42432689,
1.85099494,
-0.63065945
],
[
0.23071314,
-1.20755376,
0.12824513
],
[
-0.94860321,
0.55447866,
-0.85620236
],
[
-0.98905696,
0.98258935,
-0.07525725
],
[
-0.60178003,
-1.10812068,
-1.40898023
],
[
0.72089389,
0.29622025,
0.99224127
],
[
-1.90488811,
-0.18192541,
-3.18583429
],
[
0.54222401,
0.36818571,
-1.47917369
],
[
1.33941155,
0.86027884,
-2.65407802
],
[
0.25978976,
-0.06369808,
-0.35321314
],
[
1.5461836,
0.2131633,
-0.1000594
],
[
-0.48343134,
0.34362729,
1.39070045
]
] |
[
[
0.44362403146909196,
-7.988017265820334,
4.5195670883468715
],
[
-7.988017265820334,
-2.5869857209329905,
-1.7873485845379542
],
[
4.5195670883468715,
-1.7873485845379542,
-1.946719071941626
]
] | false
| null | null | null | null | null | 6.082058
| 2.116471
| null |
CO_6243819508635188218644726
|
6243819508635188218644726891643649279925374649918675052493524043643467500963510018904313022863785585110516319651699000961589505827960788287159726677446195
|
12312172560018665499037628668402931294631378479965056608554094123977413789196180594430481974821191661513595340136375468753417680791393843148494438541226429
|
[
[
5.41808,
0,
0
],
[
0,
8.69233,
0
],
[
-0.2847652316038549,
0,
4.953771953306854
]
] |
[
[
0.190972,
8.16556,
5.10271
],
[
4.79946,
0.43337,
-0.0447509
],
[
4.76891,
3.91078,
2.45968
],
[
0.5723,
4.92878,
2.45954
],
[
1.14913,
8.32679,
3.86525
],
[
3.69792,
0.220645,
1.01649
],
[
3.9264,
4.13631,
3.7184
],
[
1.49042,
4.69782,
1.31591
],
[
1.07165,
0.529739,
3.07223
],
[
3.61665,
7.87778,
1.69735
],
[
3.89669,
5.13359,
4.45975
],
[
1.39854,
3.7098,
0.544253
],
[
2.07984,
7.43497,
3.80747
],
[
2.83504,
1.19583,
1.21252
],
[
2.98428,
3.13959,
3.82551
],
[
2.38723,
5.73326,
1.14553
],
[
5.11952,
7.10384,
5.29332
],
[
-0.403985,
1.54671,
-0.0598077
],
[
-0.143279,
2.91381,
2.63857
],
[
5.84906,
5.98203,
2.4895
],
[
1.03653,
8.5146,
1.09105
],
[
3.97358,
0.255401,
3.91605
],
[
4.03648,
3.99007,
1.77582
],
[
0.93606,
4.70789,
3.51859
],
[
2.72305,
7.35526,
3.1313
],
[
2.22401,
0.977678,
1.99798
],
[
2.13393,
3.33631,
4.45459
],
[
3.0237,
5.48854,
0.295677
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5196675906075353216289589
|
5196675906075353216289589686955875449675891102486479097982635081675502009944881669916644415006362711247180208895290734400251724873476473735204203243971800
| 2025-04-16T17:06:11
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.74684
|
[
[
-0.63532934,
0.02935507,
0.51579845
],
[
-0.99078809,
-1.09210193,
-1.21285204
],
[
0.05448632,
-0.91887765,
0.9199408
],
[
0.30926372,
1.48943188,
0.48534501
],
[
0.73193061,
1.12660152,
-2.02523738
],
[
-0.25174452,
2.33315486,
1.87891996
],
[
-2.64812566,
-3.10663991,
2.03513073
],
[
1.36795106,
-1.72769687,
-3.5579088
],
[
0.68175834,
-1.63420792,
0.61153506
],
[
-0.36725754,
1.45843336,
-0.73409728
],
[
1.83852971,
-0.68827995,
-0.00343757
],
[
-1.32213039,
0.64558522,
0.98201779
],
[
1.16950708,
1.60682078,
-0.49983627
],
[
0.33042596,
0.41106581,
0.34633441
],
[
0.08919109,
-0.95514307,
-1.60477392
],
[
-0.10133518,
0.43736127,
1.15421492
],
[
-0.91788674,
-1.26342257,
-1.23338513
],
[
1.12422171,
2.99052165,
0.35403744
],
[
0.37760881,
1.18920148,
2.5584566
],
[
-1.58148332,
-4.56982673,
-2.62669114
],
[
-3.31094088,
2.34971303,
-1.45407637
],
[
1.04406676,
3.13580112,
2.44869308
],
[
0.90628592,
0.25654888,
-0.97941995
],
[
0.28087564,
-0.66998654,
-0.22177599
],
[
2.35433999,
-0.32022408,
2.05564865
],
[
-0.48306907,
0.16230738,
-0.9552508
],
[
-0.46401822,
-0.7618688,
-0.31026645
],
[
0.41366648,
-1.91362729,
1.07293615
]
] |
[
[
-6.3327227733505085,
1.5397339709596143,
-3.1395562109150412
],
[
1.5397339709596143,
-7.758534747329214,
0.5908307490480458
],
[
-3.1395562109150412,
0.5908307490480458,
-9.604294474884602
]
] | false
| null | null | null | null | null | 5.503082
| 2.299153
| null |
CO_4673795195211160747613889
|
4673795195211160747613889190010345331980263196229678441703392546287046782576841453239745259025766716027460056629508955246925603415071247283086424848334833
|
12498835874699017869088324036494246697497466878652839424048201140375970700551078912898483021374535997876919423531190780556876774948658453793390281365146371
|
[
[
6.75059,
0,
0
],
[
-1.4518451914633426,
6.925434174145674,
0
],
[
-0.7036663188368831,
-2.0297730836195047,
5.203928722335493
]
] |
[
[
2.18142,
0.325431,
2.43663
],
[
2.75017,
4.88175,
2.77674
],
[
2.8044,
-0.608354,
4.3735
],
[
1.23571,
5.15226,
1.09016
],
[
2.22746,
0.338036,
3.70608
],
[
2.27391,
4.55016,
1.63146
],
[
1.87418,
1.69724,
4.41136
],
[
2.81738,
3.4963,
0.811216
],
[
2.42076,
-0.747787,
1.59916
],
[
1.84105,
5.51653,
3.82107
],
[
0.766341,
2.0111,
4.24314
],
[
3.92566,
3.22201,
0.818284
],
[
2.52986,
2.34621,
3.92618
],
[
2.23737,
2.55986,
0.991081
],
[
5.34148,
0.686874,
2.54582
],
[
-0.816569,
4.25851,
2.52892
],
[
-0.0440614,
2.04143,
1.38983
],
[
4.92227,
2.73373,
3.89685
],
[
6.09414,
0.940033,
1.43638
],
[
-1.39843,
3.94807,
3.68207
],
[
6.32022,
-0.27631,
0.500461
],
[
-1.71111,
5.02865,
4.52555
],
[
5.10413,
1.5011,
3.17115
],
[
-0.603041,
3.42819,
2.02248
],
[
3.78764,
6.44824,
-0.0536877
],
[
0.704757,
-1.64103,
5.0766
],
[
-1.42409,
5.91739,
1.16109
],
[
6.17997,
-0.919806,
3.93752
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1084379186734736206769724
|
1084379186734736206769724044816941326990652018764976405127350737861924647248574419895725731612486911984854069056601423273990788783803871941916327516667789
| 2025-04-16T17:58:24
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,901.522189
|
[
[
-1.27313234,
0.01448123,
0.59527334
],
[
-5.35379675,
0.24162517,
4.74623944
],
[
2.63266021,
1.88520399,
-5.48387147
],
[
-0.37836934,
-0.90064158,
-2.70061707
],
[
1.30009448,
-3.52540901,
5.89268011
],
[
3.81991691,
2.26748141,
-0.62380642
],
[
-4.1486048,
1.53142983,
-0.32914015
],
[
-4.92711662,
3.45180216,
-2.85816147
],
[
-1.55584607,
-1.21704705,
0.40367826
],
[
1.93576193,
-2.04441961,
-1.73053665
],
[
1.37845814,
1.01038016,
-1.21900983
],
[
4.02435568,
-3.5293392,
4.5120967
],
[
1.86256208,
-1.84649062,
0.08108157
],
[
-0.36238401,
0.11461699,
-0.45737808
],
[
-3.92110297,
-1.33322393,
2.37125528
],
[
-0.11885263,
3.48739241,
2.33783427
],
[
1.02311201,
-3.45747556,
-0.03534523
],
[
-0.49110557,
2.77066628,
1.12917314
],
[
4.14631086,
6.3321592,
-0.86076041
],
[
-0.25130383,
0.27948956,
-1.00725601
],
[
-0.42698326,
-2.84303001,
0.57200665
],
[
0.25477354,
-2.45500257,
2.28082158
],
[
0.26015768,
-2.06849903,
-1.64506209
],
[
1.34797821,
-2.58635026,
-0.92048304
],
[
-0.97506398,
2.08008468,
-1.51435256
],
[
0.81873468,
-0.31180294,
-1.75339068
],
[
0.74108245,
0.83320357,
1.61795186
],
[
-1.36229721,
1.81871447,
-3.40092078
]
] |
[
[
16.44188550982312,
3.4244718783437342,
1.7717244989920375
],
[
3.4244718783437342,
-10.420608672372808,
-9.718267454258779
],
[
1.7717244989920375,
-9.718267454258779,
14.598680685987874
]
] | false
| null | null | null | null | null | 7.61768
| 3.753198
| null |
CO_4391045643011760416642287
|
4391045643011760416642287707122633831447863890209003876260841268372372219982082705305105958073363817755370848773418318404415100974790918834392021701398753
|
2276030959189779433329033905127238598967422577039746947688528759611560560064987722020539491453145104270053093237989134519197554819550976542416994894102475
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
1.30671,
-0.862016,
2.87601
],
[
2.14476,
4.3218,
1.88533
],
[
2.61865,
0.331183,
1.6869
],
[
3.45726,
5.06472,
0.462397
],
[
1.95296,
0.303927,
2.64498
],
[
2.66938,
4.135,
0.73937
],
[
2.74107,
0.650109,
4.02288
],
[
2.71875,
2.8192,
0.0793703
],
[
1.45435,
-2.29874,
3.70056
],
[
1.47226,
5.13528,
2.20767
],
[
3.49488,
1.35764,
4.21922
],
[
3.38721,
2.18919,
0.343843
],
[
2.97036,
-0.358109,
4.06096
],
[
1.80278,
2.2643,
0.214797
],
[
4.71578,
2.57537,
2.01196
],
[
-0.482121,
3.79034,
4.07552
],
[
-0.149058,
2.52352,
1.76043
],
[
5.23875,
2.93724,
5.75941
],
[
5.69886,
1.67794,
1.84359
],
[
-1.19786,
4.04623,
5.23624
],
[
5.95403,
0.323226,
1.38371
],
[
-1.9127,
5.38632,
5.63587
],
[
4.99091,
3.37593,
2.61245
],
[
-1.14225,
2.23963,
5.39065
],
[
3.87969,
6.36312,
1.46548
],
[
-0.0370267,
-0.784981,
6.2557
],
[
-1.8189,
6.74632,
2.09409
],
[
6.02282,
-1.54996,
4.71866
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/3237/MD_1275013719955186013193237.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"}
|
PO_1033177330882769533969683
|
10331773308827695339696830072716123109830162107564976104066091575222708331168121612325258895847727812673263273132546757822029444939790613025758653070635049
| 2025-04-16T16:47:21
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.781433
|
[
[
-0.89756088,
1.04727859,
1.80095842
],
[
-0.8635786,
-0.24578033,
-1.5753682
],
[
-1.18063636,
2.15105744,
3.55897632
],
[
-0.20208236,
1.81199643,
-0.24819974
],
[
1.2581027,
-1.50092574,
-3.02168292
],
[
0.2563324,
-1.09864642,
1.4625515
],
[
1.07417568,
-1.76564662,
-1.33584594
],
[
-1.16860051,
-0.19578547,
2.02748735
],
[
0.31361043,
-0.78589217,
0.33721985
],
[
0.48690027,
-1.03958816,
-1.72855459
],
[
-0.63605465,
-0.57798755,
0.15336148
],
[
1.87503939,
0.2960557,
-0.29915311
],
[
-0.16272544,
1.40750621,
-0.86228096
],
[
0.05007431,
0.48022234,
-0.63983597
],
[
0.62909981,
0.14281378,
-0.42279699
],
[
0.01581409,
0.04939117,
-0.9293549
],
[
0.1817133,
0.05342703,
-0.28438931
],
[
-0.36876729,
1.5498973,
-0.00021623
],
[
-0.52366732,
0.35816123,
0.64116678
],
[
1.8270955,
-2.42429176,
-0.35791209
],
[
1.14749868,
0.18891907,
-0.04795006
],
[
-3.23454232,
-2.10644956,
-0.27312402
],
[
-0.54534481,
0.16060402,
0.04322669
],
[
-0.68920503,
0.64719627,
1.00704878
],
[
-0.92518302,
-0.02634019,
-0.05031599
],
[
1.82617555,
0.84638562,
0.45762105
],
[
-0.14595387,
0.45082871,
0.4755108
],
[
0.60226931,
0.12559278,
0.11185229
]
] |
[
[
5.8453976171124165,
3.800919247008134,
1.8359157117624192
],
[
3.800919247008134,
-2.4820602271214267,
-2.895893686740005
],
[
1.8359157117624192,
-2.895893686740005,
-0.7496028802636517
]
] | false
| null | null | null | null | null | 4.322877
| 1.700393
| null |
CO_4293049803770734293018511
|
4293049803770734293018511503061689940541628208802189172084669515288604365213189573198252004096399710233536131507811416785234419686011815564585024726991218
|
6439275132979580980820143291636638395526022554634581712693579756610932480441484801574958223195820366144338268144086134494420381318802361836526463872662028
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
1.82673,
0.418713,
2.75709
],
[
2.73548,
5.06861,
2.98045
],
[
3.16476,
-0.129724,
4.38517
],
[
1.26969,
5.43688,
1.2758
],
[
2.09763,
0.566453,
3.99671
],
[
2.31417,
4.87451,
1.80997
],
[
1.3829,
1.46964,
5.0086
],
[
2.89923,
3.76854,
0.939579
],
[
2.40622,
-0.758194,
1.77557
],
[
1.99222,
6.17153,
3.84639
],
[
0.41861,
1.04388,
5.21212
],
[
3.85979,
4.09125,
0.675539
],
[
1.15977,
2.36651,
4.50561
],
[
2.98777,
2.88132,
1.62282
],
[
5.60363,
0.388068,
2.3327
],
[
-0.64048,
4.03503,
2.51937
],
[
-0.165221,
1.90305,
1.10595
],
[
5.01022,
2.7063,
3.81409
],
[
6.35112,
0.731098,
1.27504
],
[
-1.49399,
3.88045,
3.52212
],
[
6.67115,
-0.345935,
0.307535
],
[
-1.65847,
5.13612,
4.34695
],
[
5.57626,
1.19049,
2.92685
],
[
-0.43468,
3.15726,
1.94638
],
[
4.32375,
6.177,
-0.0445569
],
[
0.743627,
-1.45987,
4.46604
],
[
-1.08942,
5.85905,
0.730024
],
[
5.98586,
-1.26997,
3.78396
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1033245594398704092022894
|
10332455943987040920228946891988743497619713006459193054948073087803853601838294374105922247685858051952984985505327575948197141863967338511357207051605660
| 2025-04-16T16:41:55
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.530941
|
[
[
-2.08503509,
-0.06584778,
-0.41004791
],
[
1.17783514,
-0.94923493,
0.20012523
],
[
2.71241252,
-0.25445935,
1.89768027
],
[
-3.47131838,
0.67059975,
4.41113124
],
[
3.35841143,
2.39366554,
-1.41022181
],
[
2.19145926,
-3.15833196,
1.74357575
],
[
-1.44214079,
4.91854816,
4.23955041
],
[
2.54340356,
0.78399033,
-1.6757999
],
[
-1.28745982,
-1.11329914,
1.67725463
],
[
-1.09106757,
2.93903761,
-2.34514752
],
[
0.45782803,
-2.44703755,
-2.30682856
],
[
-0.35142468,
-1.19502991,
-0.23894428
],
[
-2.65041394,
-0.63802412,
2.24023233
],
[
-1.16751036,
1.13511085,
0.38879465
],
[
-1.56600681,
-2.1647586,
0.57570544
],
[
0.18902963,
-0.30478562,
-2.44788524
],
[
-0.18979685,
0.64356022,
0.25643395
],
[
-1.37557876,
-1.4578037,
-1.46339636
],
[
-0.17518141,
-0.57731289,
-0.27809499
],
[
0.86938466,
-1.37186146,
0.18413708
],
[
0.11013093,
-0.42927129,
-0.87382547
],
[
0.64091815,
0.63619066,
1.84771267
],
[
-1.46197403,
-0.65681529,
-2.24758286
],
[
-0.71117486,
0.89830136,
-2.14274275
],
[
0.81669348,
0.83445236,
-1.74196804
],
[
1.53811856,
-0.90210736,
-0.25469126
],
[
2.08025643,
2.06566388,
-1.8048323
],
[
0.34020207,
-0.23313949,
1.97967613
]
] |
[
[
-5.110885379874677,
3.225638101161502,
2.5370977245751956
],
[
3.225638101161502,
-10.876037907635128,
1.898648989935819
],
[
2.5370977245751956,
1.898648989935819,
-12.061320400195156
]
] | false
| null | null | null | null | null | 6.651742
| 2.695259
| null |
CO_1228760344640777737581308
|
12287603446407777375813087401158126276359979287621578099489404135357977940385792568409040684027143611372774779606352535896964450425429903970787858813585440
|
7590655652423213290937566658081023610789208610706765726657368502608216102463438999992926308720570573817404342380545742158542413904014554413833790794981219
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.319445,
8.38772,
5.22044
],
[
4.95327,
0.809609,
0.179449
],
[
4.82333,
3.86027,
2.39058
],
[
0.546518,
4.89476,
2.34743
],
[
1.17152,
8.33265,
3.99259
],
[
3.84124,
0.513148,
1.22589
],
[
3.76012,
3.96074,
3.39634
],
[
1.44499,
4.63439,
1.29189
],
[
1.26997,
0.465528,
3.10636
],
[
4.02033,
8.33751,
2.10061
],
[
3.71643,
5.03991,
4.19428
],
[
1.34595,
3.73645,
0.432772
],
[
2.12654,
7.36515,
3.99951
],
[
2.82095,
1.315,
1.09822
],
[
2.89739,
3.03291,
3.60244
],
[
2.43403,
5.51065,
1.26524
],
[
5.32696,
7.36354,
5.23796
],
[
0.0600544,
1.76732,
0.600074
],
[
-0.0997122,
2.96959,
2.74563
],
[
5.577,
5.96565,
2.27974
],
[
1.13681,
8.49119,
1.19662
],
[
4.24643,
0.830722,
4.09025
],
[
4.60406,
3.69274,
1.40132
],
[
1.06912,
4.74222,
3.40457
],
[
2.8995,
7.4813,
3.45857
],
[
2.07902,
1.32851,
1.80785
],
[
2.0888,
2.94871,
4.54826
],
[
2.86271,
5.4274,
0.224376
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5226531483906787032695863
|
5226531483906787032695863753245651968418402367127774435170803395764251449988682231345324738149352129748677148548942436023004691684710095984588396723010791
| 2025-04-16T17:10:46
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.386112
|
[
[
1.53649414,
2.70277345,
3.51232621
],
[
-0.97330406,
-2.57829319,
-3.80208321
],
[
-1.46433122,
1.50594788,
-1.71590321
],
[
-0.74589556,
-1.2881134,
2.24201976
],
[
0.18788858,
-1.34381174,
-1.60082316
],
[
-1.76186427,
0.2433203,
2.04601807
],
[
-1.60971276,
-1.01689405,
3.7690183
],
[
0.84540449,
2.53830172,
-0.54424644
],
[
-1.67193399,
0.43019277,
1.83316253
],
[
2.21577342,
1.37968455,
-1.60113272
],
[
1.17567361,
1.10247145,
-2.08249715
],
[
-0.69368903,
0.33168194,
-0.49437961
],
[
-1.05855571,
0.6494825,
1.43797406
],
[
0.76180684,
-1.70286026,
-1.9633347
],
[
0.54546668,
0.99841064,
-2.20560085
],
[
0.35624859,
-1.7799759,
0.06421127
],
[
-0.26269408,
-0.79663527,
-0.45870092
],
[
1.13482957,
1.25917408,
0.24580681
],
[
0.56573418,
-0.47489784,
0.58752172
],
[
0.13261729,
-0.79402457,
-0.30264312
],
[
-0.71814615,
-0.53847971,
-1.82313548
],
[
0.29411297,
0.2742913,
2.11132617
],
[
-0.03249181,
0.02273576,
0.23694396
],
[
0.3400766,
0.25135654,
-0.52297749
],
[
-0.34235588,
0.41773037,
1.07404301
],
[
0.93977532,
-0.60237447,
-0.98074047
],
[
0.60040861,
-0.0216307,
0.45940334
],
[
-0.29733662,
-1.16956467,
0.47842308
]
] |
[
[
2.142076793783179,
1.5655835110255318,
-0.46137038635330013
],
[
1.5655835110255318,
-4.909859711535025,
-1.944786028571149
],
[
-0.46137038635330013,
-1.944786028571149,
-5.096604867916123
]
] | false
| null | null | null | null | null | 4.695823
| 2.103426
| null |
CO_8289118194350102345094437
|
8289118194350102345094437852378058319412714905132610785456294592025059750531438074685822717375765531020621954979531123333290539088373658052592495704672857
|
9686309426172152813772552529899598580851936519993094342439042570807680826571309985703046794193434957049021434408836093780919387211039837953723854185084398
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.0632418,
8.18368,
4.70365
],
[
4.84265,
0.592031,
0.197161
],
[
5.23542,
3.75225,
2.95205
],
[
0.326908,
4.99946,
2.1702
],
[
1.07871,
8.56699,
3.66571
],
[
3.87463,
0.226613,
1.23662
],
[
4.141,
4.08046,
3.90368
],
[
1.25747,
4.60612,
1.10974
],
[
1.51345,
1.03654,
3.62045
],
[
3.31864,
7.75558,
1.20959
],
[
3.49142,
5.22387,
3.82946
],
[
1.85204,
3.4263,
1.18336
],
[
1.48842,
7.69948,
2.84021
],
[
3.56075,
1.09949,
2.13301
],
[
3.83377,
3.30236,
4.88136
],
[
1.5544,
5.54178,
0.309061
],
[
5.00222,
7.27661,
4.53616
],
[
-0.213161,
1.51563,
0.458577
],
[
0.557607,
3.24251,
3.4565
],
[
5.07358,
5.80286,
1.90632
],
[
0.970697,
8.08633,
0.700556
],
[
4.01371,
0.738389,
4.15076
],
[
4.80778,
3.03134,
2.22987
],
[
0.906692,
5.47727,
2.97999
],
[
2.53414,
7.65859,
1.8123
],
[
2.25477,
1.20874,
2.99774
],
[
2.24735,
3.35755,
5.43572
],
[
3.06084,
5.53241,
-0.536374
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5248025422620948494168847
|
5248025422620948494168847938856937723459267033370594481952960791952736889888958272332030307666610029674655551423681188174960661129915389228301550730226672
| 2025-04-16T16:09:54
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.439997
|
[
[
-3.21247993,
0.23016473,
-2.33045289
],
[
4.88652814,
-1.14366568,
4.20420596
],
[
0.63545764,
3.12516729,
-3.37830098
],
[
-1.92279379,
2.0559919,
0.0649646
],
[
-0.97899855,
5.82290035,
-2.26270378
],
[
1.01896713,
0.81245553,
1.64525261
],
[
0.73917418,
-4.25883575,
0.28613998
],
[
-1.44634866,
-2.66671474,
0.14024499
],
[
-0.41860275,
-3.10956892,
2.35399983
],
[
-1.51838894,
0.11819366,
-0.49460073
],
[
1.21643693,
1.61484725,
-0.74064202
],
[
0.02994128,
0.23426538,
-0.54004679
],
[
2.85720939,
-1.71870674,
-0.99110716
],
[
0.20733564,
0.25357849,
-1.55487342
],
[
1.45633405,
1.2807261,
-1.02978017
],
[
-0.09553194,
1.37794237,
-0.051618
],
[
1.13917576,
1.14155506,
1.29051892
],
[
-2.54641818,
-1.26907874,
-0.02868118
],
[
-1.44361532,
-1.37962131,
0.2613571
],
[
1.8759691,
-0.67757207,
0.21751978
],
[
-0.08060694,
-0.54074279,
0.69853762
],
[
-2.02636198,
0.83270041,
-4.0772618
],
[
0.97765129,
-0.58423405,
2.86235623
],
[
-0.49761432,
0.56033718,
0.82665266
],
[
-0.7740039,
-0.13702751,
0.92499276
],
[
0.63074506,
-1.72111304,
0.45180907
],
[
-0.75197005,
0.31789594,
0.61638365
],
[
0.04281017,
-0.57183978,
0.63513291
]
] |
[
[
-13.218310622704873,
-0.5212323594549899,
4.616534371418077
],
[
-0.5212323594549899,
-2.687375523780069,
3.7935242304140084
],
[
4.616534371418077,
3.7935242304140084,
-1.1232346545598801
]
] | false
| null | null | null | null | null | 6.546868
| 2.653939
| null |
CO_1717644834002807799084750
|
1717644834002807799084750937168883724413502231030917535327511802250711657686386274490633551502550701087851959885600924443363046386725167561763163837607835
|
1175866051204025295246640237844624787819435388908794145868827936303643609087158429398452673175356075613659723649791803809704165665956151533727525360730572
|
[
[
5.48214,
0,
0
],
[
0,
8.7951,
0
],
[
-0.28813171624918227,
0,
5.012335272723813
]
] |
[
[
0.581774,
8.2251,
5.04179
],
[
5.26348,
0.655296,
0.190523
],
[
4.65127,
3.65429,
2.6752
],
[
0.161496,
4.87057,
2.39953
],
[
1.4414,
8.44485,
3.81929
],
[
4.22004,
0.377332,
1.28279
],
[
3.43108,
4.04235,
3.57486
],
[
1.19629,
4.77666,
1.29234
],
[
1.37113,
0.779448,
3.09063
],
[
4.34075,
8.17108,
2.04659
],
[
3.15364,
4.98539,
4.26645
],
[
1.23395,
3.71193,
0.651053
],
[
2.27268,
7.56429,
3.52243
],
[
3.35619,
1.35194,
1.46674
],
[
2.66405,
2.88588,
3.68547
],
[
2.11015,
5.6958,
1.21101
],
[
5.45201,
7.28025,
4.70265
],
[
0.557086,
1.55562,
0.350994
],
[
-0.0245326,
2.98724,
3.00562
],
[
4.90492,
5.76313,
2.27182
],
[
1.52746,
8.13661,
0.870462
],
[
4.47549,
0.706995,
4.35107
],
[
4.2089,
3.5178,
1.54509
],
[
0.868871,
5.00669,
3.21683
],
[
3.14265,
7.86815,
2.76618
],
[
2.54488,
1.44516,
2.10082
],
[
2.05376,
3.02513,
4.43216
],
[
2.57391,
5.64165,
0.307778
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5261089212224171568603048
|
5261089212224171568603048682577851073521703193066297807447656149095817252258640251742525887616578222531125695165550335399312709087399652240787306787701465
| 2025-04-16T15:42:40
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.976493
|
[
[
1.78986668,
-1.01088255,
2.27201555
],
[
0.34638712,
1.3678909,
0.40973295
],
[
0.90987055,
-0.80557474,
0.08881776
],
[
0.04256591,
-0.49674966,
-0.39811259
],
[
-1.34888915,
0.88838641,
-0.72033262
],
[
0.51177802,
1.74893213,
3.34409758
],
[
1.56939681,
-2.09025803,
-0.90865417
],
[
1.20556681,
0.38912067,
-3.06467924
],
[
-1.34119564,
0.64166866,
0.13687941
],
[
-0.77259956,
-1.95865349,
-1.8660017
],
[
-1.11144537,
0.11750691,
-0.02611573
],
[
-0.0875461,
0.78237747,
0.01442569
],
[
0.22971118,
1.86968429,
0.16384155
],
[
-1.32787038,
-1.33442592,
0.99406444
],
[
-0.41628798,
-0.75618846,
0.94960851
],
[
-1.15935996,
-2.25356351,
-1.0660731
],
[
0.4959773,
-1.66285182,
1.28812754
],
[
-1.06315078,
-0.17352536,
0.84873047
],
[
-0.44625857,
2.55289248,
-1.84907792
],
[
1.5306729,
0.69594466,
1.26944512
],
[
-2.43805334,
-2.35413199,
4.01211568
],
[
2.22191862,
0.34379236,
-3.99151291
],
[
0.91533852,
0.02558403,
-2.37903982
],
[
0.59930097,
2.00417232,
0.45166303
],
[
0.71879509,
-0.15040239,
0.84332729
],
[
-2.72099564,
-0.68842598,
-1.01639603
],
[
-0.59931589,
1.02954902,
-0.28353493
],
[
1.74582212,
1.27813134,
0.48263841
]
] |
[
[
-4.494750193559768,
4.355339999387325,
-1.5989495739778163
],
[
4.355339999387325,
-10.051759510433495,
-11.422583312129131
],
[
-1.5989495739778163,
-11.422583312129131,
-15.446856431106944
]
] | false
| null | null | null | null | null | 5.251963
| 2.257303
| null |
CO_1101107741164791301572892
|
1101107741164791301572892011785055531125331337925052868205648711964144473073655818922064099602344985919082515487769101150901712804964138847576254502670662
|
3861092885795415018811461201839476176286292369123802799577610006691662822731849456092661417533858405615273210320447011700464796868975263486165258391901632
|
[
[
7.08867,
0,
0
],
[
-1.5245546084626647,
7.272264734476822,
0
],
[
-0.7389063788370357,
-2.1314254198741085,
5.464544806269633
]
] |
[
[
2.24204,
0.598935,
2.19585
],
[
2.27452,
4.73081,
2.57332
],
[
3.17458,
-0.421548,
4.0409
],
[
1.82393,
5.88267,
0.693838
],
[
2.46509,
0.456687,
3.58047
],
[
2.18012,
4.81501,
1.21719
],
[
1.77067,
1.54633,
4.48592
],
[
2.7466,
3.62522,
0.560978
],
[
2.89404,
-0.112299,
1.75143
],
[
2.20523,
5.73515,
3.21672
],
[
0.749179,
1.50128,
4.20156
],
[
3.83547,
3.52271,
0.753354
],
[
2.19658,
2.34416,
3.92623
],
[
2.479,
2.67621,
0.912106
],
[
6.11092,
0.577273,
3.12137
],
[
-0.687193,
4.32075,
3.18418
],
[
-0.8051,
2.14285,
1.46307
],
[
5.34083,
2.79048,
4.39078
],
[
6.39867,
0.939135,
1.89009
],
[
-1.45845,
3.97202,
4.21269
],
[
6.73136,
-0.169574,
0.824458
],
[
-1.78022,
5.22493,
5.16947
],
[
5.70199,
1.22597,
3.86904
],
[
-0.760467,
3.35623,
2.59075
],
[
4.17523,
6.90165,
0.382131
],
[
0.818488,
-1.53926,
5.40119
],
[
-1.54698,
6.15156,
1.36849
],
[
6.08141,
-1.65231,
4.40273
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1034610162482923263713218
|
10346101624829232637132186264663277221401559445112643792799896939415031413455058017332025651827058976070380508187886273264059363422376248254174347078117053
| 2025-04-16T21:56:50
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.343364
|
[
[
-0.0845685,
3.55668187,
-2.68080131
],
[
-1.09641573,
1.23027512,
2.34056299
],
[
2.24072239,
4.69130009,
5.11821187
],
[
2.47892695,
-1.25043644,
0.6540331
],
[
2.85759583,
1.04493091,
-2.54225762
],
[
-2.35945752,
0.81279183,
-0.58894945
],
[
-0.7143422,
-0.11762159,
1.70520382
],
[
-4.26974854,
-3.37105098,
-0.91406428
],
[
-1.04377263,
-0.17131987,
0.48932739
],
[
1.04814068,
1.89470114,
-2.05268983
],
[
-0.92071316,
-0.51259923,
-0.46931392
],
[
-0.70758431,
-1.28517514,
0.03715708
],
[
-0.4004942,
-1.50753399,
0.20431048
],
[
1.50021174,
-2.98397382,
1.72557134
],
[
1.04575109,
0.29125596,
-1.64651503
],
[
2.7521114,
4.57518183,
2.07362401
],
[
-0.73963029,
-6.10886163,
1.20868093
],
[
0.26751644,
1.17656579,
0.20736186
],
[
1.28568704,
-6.62674397,
-1.66499329
],
[
-0.07666313,
0.55093311,
0.31087117
],
[
0.86363567,
0.6630659,
1.80056324
],
[
-0.01950285,
-0.9789443,
-0.08862802
],
[
-2.77506236,
1.62471669,
-3.56995262
],
[
-2.44913506,
0.52201307,
-0.38404659
],
[
-1.24387523,
1.18288016,
1.28014863
],
[
0.37949085,
-0.05121537,
-1.26663902
],
[
0.84813963,
1.22666066,
0.23278905
],
[
1.33303598,
-0.07847704,
-1.51956625
]
] |
[
[
-2.746825147930916,
2.497904691977296,
6.868029551209633
],
[
2.497904691977296,
11.83508016403949,
3.027887759847479
],
[
6.868029551209633,
3.027887759847479,
-0.9748981740940801
]
] | false
| null | null | null | null | null | 7.295562
| 2.988324
| null |
CO_6628068373940687345616819
|
6628068373940687345616819780737323571392062460567434193483029607227936516757275603967915102021891309710924336617770709890547368135723903092104427872920789
|
3747836897516807445151795649811056079668074787225980012184076293048661617374882987200946000624871011658602887860966676542173512367385196975927653667993352
|
[
[
5.64038,
0,
0
],
[
0,
9.04897,
0
],
[
-0.2964486435386614,
0,
5.15701642256878
]
] |
[
[
0.278631,
8.58951,
5.30962
],
[
4.89671,
0.220619,
-0.0540259
],
[
4.80513,
4.06133,
2.40476
],
[
0.475589,
4.90654,
2.469
],
[
1.15871,
8.72268,
4.1305
],
[
4.1205,
0.337953,
1.32431
],
[
4.00473,
4.16379,
3.68178
],
[
1.41245,
4.86115,
1.26865
],
[
1.32437,
0.702586,
3.46526
],
[
3.95477,
8.50517,
2.19171
],
[
4.15506,
5.10467,
4.46257
],
[
1.38422,
4.04952,
0.343402
],
[
1.99872,
7.68015,
3.87711
],
[
3.29486,
1.58865,
1.31119
],
[
3.15978,
3.07796,
3.92894
],
[
2.3094,
5.71452,
1.26754
],
[
5.65637,
7.66721,
5.41343
],
[
-0.668553,
1.16982,
-0.539181
],
[
-0.60962,
3.16226,
2.19357
],
[
5.92653,
5.93631,
2.71458
],
[
1.11847,
8.9833,
0.948064
],
[
3.88501,
-0.243652,
4.43992
],
[
4.35335,
4.51431,
1.65497
],
[
1.37065,
4.54272,
3.17927
],
[
2.61501,
7.65734,
3.05041
],
[
2.84702,
1.59357,
2.23139
],
[
2.37489,
3.04746,
4.55072
],
[
2.85964,
5.57062,
0.505954
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1088557598128377760560701
|
10885575981283777605607017230467672851769608183125582460577402764573601295525960142198965904857684614549150296149641347687552131114991058112449509946241442
| 2025-04-16T22:04:30
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.241212
|
[
[
0.1402887,
0.9806983,
4.65014365
],
[
0.35390811,
-1.43989673,
1.77008049
],
[
-0.7413915,
4.73314481,
3.42905329
],
[
0.35891945,
-2.28566863,
-2.03857241
],
[
-0.23618522,
-0.51028858,
-4.12212988
],
[
-0.19801256,
2.6079933,
-0.59688928
],
[
-0.93482723,
-0.04331128,
0.14314031
],
[
1.55290807,
-2.34238179,
2.95403332
],
[
0.28207918,
-0.36623681,
0.3369887
],
[
0.22827317,
-3.39797815,
-3.36286587
],
[
-0.65961445,
-0.29505657,
-0.80631188
],
[
-0.28853239,
3.13673855,
-1.67526151
],
[
1.26103144,
-0.73858231,
0.77176498
],
[
-1.76239777,
-0.30408988,
-1.34033869
],
[
1.96745593,
-2.41820596,
-3.15902359
],
[
-0.87360462,
1.54415808,
2.09351485
],
[
0.0554456,
-2.48685264,
-0.60372996
],
[
0.15934238,
-0.88551191,
0.06895778
],
[
-1.88122135,
1.68630775,
2.00880674
],
[
-0.11515847,
1.4987259,
-2.1461942
],
[
-0.13795233,
-0.30877315,
3.58261505
],
[
4.51944877,
-2.91612907,
0.82841798
],
[
0.77916591,
1.34392435,
0.03259234
],
[
0.56524207,
-0.95161911,
0.74439429
],
[
-0.28277132,
0.68142564,
-0.28093915
],
[
0.39837819,
-0.09500873,
0.64089604
],
[
-0.18000763,
0.64825223,
-0.23868897
],
[
-4.33021011,
2.92422239,
-3.68445417
]
] |
[
[
5.641868013280118,
-0.21634641411365862,
4.849151953662783
],
[
-0.21634641411365862,
-4.711412194951563,
2.0867573444749925
],
[
4.849151953662783,
2.0867573444749925,
-2.5847578169188368
]
] | false
| null | null | null | null | null | 6.393512
| 2.81715
| null |
CO_3153187272924046042406793
|
3153187272924046042406793462491395086237998616099217414623788098640160404791040919900371994264042352207671150153313545586579287266049823983945078893380740
|
1831508117368025301968361806383239845244957838193531275141793346230157127500478340072131984974753913963943198072745739974579786963184713723710275916711743
|
[
[
6.8898,
0,
0
],
[
-1.4817849666377114,
7.068249636412573,
0
],
[
-0.718176049517563,
-2.0716273830193876,
5.311234702771436
]
] |
[
[
2.53666,
0.4584,
2.58007
],
[
2.05543,
4.53476,
2.5209
],
[
3.24444,
-0.678425,
4.45007
],
[
1.74916,
5.97477,
0.897074
],
[
2.81444,
0.435632,
3.86966
],
[
1.97725,
4.69121,
1.32531
],
[
2.65379,
1.66757,
4.7167
],
[
2.10774,
3.60364,
0.272225
],
[
2.94913,
-0.45979,
1.66008
],
[
1.85697,
5.66802,
3.90356
],
[
2.69586,
2.61228,
4.16925
],
[
2.1625,
2.49022,
0.90063
],
[
3.44375,
1.85301,
5.39839
],
[
1.22588,
3.67766,
-0.271511
],
[
5.39905,
0.738812,
2.67497
],
[
-1.18361,
4.03811,
2.6471
],
[
-0.497658,
2.19043,
1.18574
],
[
5.28647,
2.68629,
4.46679
],
[
6.19814,
0.997028,
1.50322
],
[
-1.50722,
3.78282,
3.96083
],
[
6.68344,
-0.234542,
0.720839
],
[
-1.87322,
5.06201,
4.71625
],
[
5.10472,
1.45088,
3.26822
],
[
-1.14337,
3.3358,
1.93099
],
[
4.44684,
6.02589,
0.748426
],
[
0.467428,
-1.33274,
4.63499
],
[
-0.941123,
6.30197,
1.37309
],
[
5.86788,
-1.50631,
4.18598
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5269388380557716225040601
|
5269388380557716225040601855001221210832846383455436423963121891896780935215627751565168206846098266664944458098705554210725675283352791003408362158639610
| 2025-04-16T21:09:01
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,913.136571
|
[
[
0.47891159,
-0.36166822,
-0.95630907
],
[
-0.91027422,
0.16437557,
0.12223595
],
[
0.51681275,
0.18612763,
-0.55128226
],
[
-1.27905385,
-1.04355717,
-0.24143593
],
[
-1.07065121,
-0.12360403,
1.11259106
],
[
2.39926618,
2.43300035,
0.51356057
],
[
0.57938597,
0.09740037,
0.388961
],
[
-0.72027965,
0.09678382,
-2.33316463
],
[
-0.25847927,
0.09986888,
0.94462288
],
[
-0.07334974,
-0.19367845,
0.53648813
],
[
0.39317813,
-1.07239236,
0.73241963
],
[
0.87209178,
-0.79214355,
0.52865912
],
[
-0.3055837,
0.2646818,
-0.81415169
],
[
-0.42487187,
0.14617164,
0.35553176
],
[
0.73226562,
-0.78566309,
-1.64236501
],
[
-0.91811249,
0.69130691,
-0.93000924
],
[
1.13956914,
-1.58924625,
-1.03486504
],
[
-0.78065483,
1.58803012,
-0.29053991
],
[
-1.39197058,
0.68249368,
2.13113421
],
[
0.39609967,
-2.44795415,
2.60033423
],
[
-2.2779872,
-0.60929923,
0.23934074
],
[
1.69852435,
-0.29972415,
-0.62080852
],
[
-0.64301566,
0.34716411,
-0.75730638
],
[
0.82436463,
0.27554137,
0.37223648
],
[
0.83677149,
2.07761411,
-0.34155524
],
[
-0.15102563,
0.56228864,
0.10362552
],
[
1.5902261,
-0.18888951,
0.34556025
],
[
-1.25215728,
-0.20502833,
-0.51350889
]
] |
[
[
1.472635771358611,
0.7300868705202757,
2.049886420997025
],
[
0.7300868705202757,
-9.090228152758087,
-0.850004520750659
],
[
2.049886420997025,
-0.850004520750659,
-4.723814888487065
]
] | false
| null | null | null | null | null | 3.593204
| 1.574693
| null |
CO_1037185032026087358481130
|
1037185032026087358481130409896110418393038240918491917938110872371717481102194776208033227591290416375806788295084829755050394503117898668727506680003969
|
2089994363570441782017603980230663275254528720186953407501775635012841936423755447113750945557095945269658385612521672719907766320495684817582807676884327
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
3.32339,
0.823993,
2.45879
],
[
1.1969,
4.23226,
2.28117
],
[
2.40371,
-0.692688,
3.88145
],
[
2.4265,
5.63693,
1.0405
],
[
2.79657,
0.452545,
3.60242
],
[
1.8722,
4.49755,
1.19906
],
[
2.6003,
1.5995,
4.6049
],
[
2.25293,
3.34124,
0.390153
],
[
3.52287,
0.0342114,
1.7996
],
[
1.08865,
5.11497,
2.77344
],
[
2.34207,
2.56048,
4.04859
],
[
2.40882,
2.53287,
1.06649
],
[
3.56196,
1.7078,
5.1746
],
[
1.416,
2.95404,
-0.204122
],
[
6.68535,
0.932382,
3.14486
],
[
-2.31252,
3.85673,
2.67127
],
[
-1.06018,
2.04834,
1.41207
],
[
5.92347,
3.1422,
4.2937
],
[
6.50028,
1.07857,
1.78444
],
[
-1.78049,
3.98518,
3.84303
],
[
7.08415,
-0.0707704,
0.937432
],
[
-2.46666,
4.9989,
4.78685
],
[
6.47364,
1.77713,
3.66712
],
[
-2.02155,
3.01454,
2.17862
],
[
5.26654,
5.92053,
1.35519
],
[
-0.80882,
-1.08235,
4.31813
],
[
-0.2125,
7.08652,
0.938242
],
[
4.83412,
-2.24165,
4.8152
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5287785099596145804331733
|
5287785099596145804331733192580852933046082203484003458488830389537542901291986098768059313298952439378584249964159910781715082674166025658512807447355661
| 2025-04-16T16:46:17
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.735755
|
[
[
1.87754107,
-0.85752699,
-1.96022444
],
[
-1.02491641,
0.5624082,
2.35363705
],
[
2.32936043,
1.87771874,
1.13556825
],
[
-2.04942581,
-0.5264346,
-1.55417151
],
[
-1.50386168,
3.04463183,
-1.17577877
],
[
-1.61484134,
-0.24121996,
1.99311272
],
[
0.3943359,
1.96327043,
2.75539084
],
[
1.78738196,
-0.90373179,
-2.7229705
],
[
-0.30986278,
-3.03349277,
3.32582088
],
[
1.29493094,
-1.17719056,
-0.93870086
],
[
1.02751682,
-0.38998893,
-2.340238
],
[
-0.59114749,
0.62502873,
1.35468622
],
[
-0.41759667,
1.42031674,
-1.10575835
],
[
0.64844274,
1.47649562,
-2.16079524
],
[
-3.46197602,
-2.6936522,
0.83128193
],
[
-5.06305912,
1.06521049,
5.65704665
],
[
0.51080126,
0.64959923,
-0.07034284
],
[
-0.42407663,
-0.50036489,
-1.11301401
],
[
-0.28221262,
-0.29958428,
-0.23454717
],
[
-0.54695047,
1.45563934,
-0.69014708
],
[
-0.03600266,
-0.3588904,
0.66252802
],
[
0.46008623,
0.63127651,
-0.79900403
],
[
0.51722516,
-0.44906339,
-0.3451391
],
[
0.90471395,
-0.74618764,
1.37887568
],
[
0.34786087,
-0.90352533,
1.11138264
],
[
0.18965312,
-0.73517149,
0.03850486
],
[
1.4339639,
0.6129106,
-1.19541918
],
[
3.60211533,
-1.56848099,
-4.19158518
]
] |
[
[
-3.3255957262076605,
-2.844842292979527,
6.036177703381633
],
[
-2.844842292979527,
-2.7661777436845205,
-0.0920444433099928
],
[
6.036177703381633,
-0.0920444433099928,
-4.68204015393387
]
] | false
| null | null | null | null | null | 7.666252
| 2.511034
| null |
CO_5159410929833989634623034
|
5159410929833989634623034424823384037034375758456637175121149797459059071759931081406999627186487976828692205738995358370024850006151474740734716745413722
|
3201338662813417914270513650730232668276736808940494631084532371866190755126683725510248847050227032151594610689379066828712901039179482630885696051704657
|
[
[
5.55361,
0,
0
],
[
0,
8.90976,
0
],
[
-0.29188845141595915,
0,
5.077687384708711
]
] |
[
[
0.140114,
8.36174,
4.86599
],
[
5.07696,
0.621036,
-0.059512
],
[
4.70949,
3.91531,
2.62573
],
[
0.428165,
4.89488,
2.66117
],
[
1.22833,
8.47932,
3.6564
],
[
4.09649,
0.450525,
1.12588
],
[
3.88698,
4.08907,
3.86568
],
[
1.36844,
4.75153,
1.52626
],
[
1.23469,
0.570303,
2.79741
],
[
4.13028,
8.63342,
2.13581
],
[
3.92404,
4.92233,
4.82935
],
[
1.43594,
3.76219,
0.755813
],
[
2.19016,
7.56493,
3.6261
],
[
3.01948,
1.23603,
1.10688
],
[
2.9966,
3.18706,
3.88536
],
[
2.20533,
5.80414,
1.25303
],
[
5.15321,
7.37707,
4.81455
],
[
0.0701032,
1.54509,
0.312101
],
[
-0.497949,
2.88713,
2.56911
],
[
5.53163,
5.85163,
2.55521
],
[
1.13831,
8.34529,
0.608649
],
[
4.0494,
0.748355,
4.23546
],
[
4.02187,
4.23215,
1.83271
],
[
0.879453,
5.12873,
3.58722
],
[
2.74524,
7.96379,
2.82106
],
[
2.42499,
1.16632,
1.91691
],
[
2.30242,
3.208,
4.69986
],
[
2.80666,
5.68641,
0.604128
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5287144664141537175343916
|
5287144664141537175343916781806597706912487212098238369409703843087963718025816711866624480771161771375478781250757240844136351302163660921029781080518496
| 2025-04-16T16:50:16
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.284002
|
[
[
1.55045086,
7.04126766,
-4.24385958
],
[
1.05666903,
-3.76443942,
4.19485356
],
[
0.01026333,
1.79313609,
1.70128237
],
[
-0.1093956,
-3.96465104,
1.97802753
],
[
-2.85811468,
-4.74548277,
3.60733879
],
[
-2.10308784,
-3.65152656,
1.27367845
],
[
2.88307496,
4.58464812,
1.74518038
],
[
2.44362878,
0.8633999,
-1.23929198
],
[
0.05225846,
2.85047258,
-1.93440233
],
[
0.35995792,
3.90853335,
-1.98724957
],
[
-0.0725293,
-3.42820714,
-2.77205159
],
[
-0.56931213,
0.30076545,
1.99455254
],
[
1.49290904,
1.2698115,
-1.94345698
],
[
1.14535592,
1.20267612,
-1.26742758
],
[
-1.1987251,
-1.45147312,
0.60429097
],
[
-2.173126,
-0.65021912,
1.14795248
],
[
-2.74308091,
-4.67214922,
-1.01224421
],
[
0.86566042,
1.60382416,
0.69003087
],
[
-0.65041812,
-1.2068899,
0.29525043
],
[
-1.18544149,
3.35080842,
-0.0359047
],
[
2.97480244,
0.07764529,
4.43120103
],
[
-2.58354004,
0.53151664,
-3.67367739
],
[
0.29681392,
-0.05596934,
-0.81066579
],
[
-0.46438486,
0.23676012,
-3.2381632
],
[
-0.23191231,
-0.66117614,
1.08370033
],
[
1.1524352,
-1.25285302,
0.9722656
],
[
0.17661686,
0.32308803,
-0.78752868
],
[
0.48217047,
-0.43331641,
-0.77368225
]
] |
[
[
2.1635419489130387,
0.45854733376055823,
7.187525959359283
],
[
0.45854733376055823,
2.965843246580579,
-1.1648396311869256
],
[
7.187525959359283,
-1.1648396311869256,
-0.5702099753454005
]
] | false
| null | null | null | null | null | 8.366223
| 3.423246
| null |
CO_3125913778676137302552587
|
3125913778676137302552587775819584098308940228085471225544555172456302622821945108679101186592064423253291639841956528240155693337228447536031644734867699
|
12580483936673317217288004715784614001067907956508637007261027245754211989392123767807637640687690120305388182353884806776785336119098659198268322053570431
|
[
[
5.37137,
0,
0
],
[
0,
8.6174,
0
],
[
-0.28231009670567725,
0,
4.91106246123973
]
] |
[
[
0.0832303,
8.04871,
4.88344
],
[
4.84326,
0.728148,
0.012927
],
[
4.76425,
3.69035,
2.43012
],
[
0.55104,
4.74813,
2.56908
],
[
1.20224,
8.36156,
3.75028
],
[
3.81939,
0.50545,
1.12621
],
[
3.75618,
3.79839,
3.61764
],
[
1.43954,
4.63103,
1.3989
],
[
1.18601,
0.712092,
3.07654
],
[
3.82081,
8.02101,
1.85103
],
[
3.81037,
4.85928,
4.41623
],
[
1.37327,
3.8099,
0.439283
],
[
1.98716,
7.29926,
3.67819
],
[
2.74856,
1.30289,
1.07797
],
[
2.87108,
2.89866,
3.70166
],
[
2.44387,
5.56696,
1.369
],
[
5.0234,
7.17448,
4.9411
],
[
0.107809,
1.555,
0.0853316
],
[
-0.0387438,
2.79986,
2.23799
],
[
5.53425,
5.67746,
2.64753
],
[
0.863443,
8.0382,
0.816833
],
[
4.20485,
0.775715,
3.99877
],
[
4.07651,
3.92073,
1.62713
],
[
0.985334,
4.59753,
3.73665
],
[
2.62875,
7.53557,
2.85772
],
[
1.90678,
1.30513,
1.61277
],
[
2.29272,
3.01943,
4.5433
],
[
2.98729,
5.44343,
0.555358
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5295383941224662554999699
|
5295383941224662554999699431680294755237309900187012197253972592495664545642266351208039425986293606337484947997011053426895081016196813439490942691519689
| 2025-04-16T20:26:41
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.886479
|
[
[
-2.63741855,
1.50266201,
-4.46351492
],
[
2.90758118,
2.29326701,
1.71283203
],
[
2.00825138,
-1.28822241,
-1.5473298
],
[
0.26330909,
-3.48075768,
-0.53502851
],
[
-2.04646107,
1.91896002,
-2.40769374
],
[
-1.07984651,
-1.8232936,
2.52717912
],
[
-1.5074584,
3.8726302,
4.64026444
],
[
2.2657436,
1.00724032,
-2.15879081
],
[
-0.18369073,
-2.68496727,
3.37515292
],
[
0.64977458,
2.53208685,
-2.3751068
],
[
-1.0522295,
-2.27146148,
-2.36493217
],
[
-0.55429534,
-0.17109592,
1.43444804
],
[
0.09747699,
-0.57015648,
0.42799782
],
[
1.4365291,
-1.52694686,
1.35626308
],
[
-0.40854253,
-1.17807811,
-1.33837205
],
[
-0.85511426,
0.12024591,
-0.38668763
],
[
1.04265343,
0.54218081,
-0.41532613
],
[
-0.4901103,
-2.48183873,
0.55269071
],
[
-0.84004425,
1.20004382,
0.02676339
],
[
-1.14437351,
1.2047708,
-0.38938061
],
[
0.44440609,
0.70267736,
1.9785523
],
[
0.35175841,
-0.44195969,
-0.29338843
],
[
0.15014502,
0.30741226,
0.36785532
],
[
0.43678277,
0.02282935,
0.17217862
],
[
0.49859494,
0.24548362,
-0.78272354
],
[
-0.71920159,
0.6432072,
-1.24482166
],
[
1.88737066,
1.06362772,
0.1624403
],
[
-0.92159042,
-1.26054602,
1.96847897
]
] |
[
[
-6.653978187729578,
-2.443956239692319,
4.112831750744247
],
[
-2.443956239692319,
-14.193541027049136,
7.084011526437016
],
[
4.112831750744247,
7.084011526437016,
-7.666265128484651
]
] | false
| null | null | null | null | null | 6.229105
| 2.470688
| null |
CO_6000379419622992922834086
|
6000379419622992922834086061347085341848175589817449829146216107887616191726845368478150691092090938342256946736989803741651127574097134006547661446403409
|
7737778729000590634625763926478176966297094430753122126114485609443259599475194164661487467645621651832879139713862609182092355826018365886607485412931621
|
[
[
5.48214,
0,
0
],
[
0,
8.7951,
0
],
[
-0.28813171624918227,
0,
5.012335272723813
]
] |
[
[
0.204768,
7.93568,
5.06047
],
[
4.71092,
0.197595,
-0.23351
],
[
4.78963,
4.08795,
2.56946
],
[
0.363601,
5.26095,
2.50603
],
[
1.32102,
8.24498,
4.00178
],
[
3.7956,
0.193135,
0.932546
],
[
3.93212,
4.16162,
3.71999
],
[
1.32999,
4.94035,
1.38152
],
[
1.31675,
0.399484,
3.10199
],
[
3.79668,
8.04187,
1.8247
],
[
4.12221,
5.14618,
4.56144
],
[
1.22865,
4.11859,
0.455153
],
[
2.21594,
7.29041,
3.97755
],
[
2.85289,
1.1768,
1.04991
],
[
2.9607,
3.29094,
3.93788
],
[
2.41034,
5.81021,
1.33798
],
[
5.14915,
6.95489,
4.86998
],
[
-0.408664,
1.34566,
-0.394259
],
[
-0.0690747,
3.10465,
2.6233
],
[
5.55076,
6.26482,
2.38972
],
[
0.939055,
7.77233,
0.974685
],
[
3.85507,
0.0418165,
3.86877
],
[
4.22042,
3.93276,
1.63012
],
[
0.871283,
5.23288,
3.46201
],
[
2.78267,
7.36909,
3.18203
],
[
2.52489,
0.905622,
2.00726
],
[
2.05871,
3.41479,
4.45422
],
[
2.88729,
5.95846,
0.400611
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1091305388216555645058841
|
10913053882165556450588411807079214844744811672065416945883476903001421658036840467001731094780712033708312111463464376578909610407384250622723851695547442
| 2025-04-16T18:47:30
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.64822
|
[
[
0.31627306,
-0.51305226,
0.56951653
],
[
0.27586533,
1.29582594,
3.92813725
],
[
0.45864795,
-0.63059722,
0.38088594
],
[
-0.04096514,
-1.37294955,
0.41027983
],
[
-0.05711528,
1.25026031,
0.41514307
],
[
1.02351516,
0.75272493,
-2.51178078
],
[
-0.05693916,
0.67037992,
1.38762335
],
[
2.29602015,
0.65864514,
-3.03241111
],
[
-0.45168232,
0.29667482,
-0.52116846
],
[
-0.52670893,
-1.32199772,
-2.37355077
],
[
-0.01826692,
-0.55750125,
-0.34227567
],
[
-2.4650849,
0.58996067,
1.00463811
],
[
-0.98209801,
-0.86208298,
-0.83983651
],
[
0.0060007,
-0.39982546,
1.47395769
],
[
1.38202426,
-5.85068601,
-4.48472216
],
[
-0.9457444,
-1.81320511,
0.0595262
],
[
1.32364965,
3.69692428,
-1.50522257
],
[
0.18705502,
1.33761769,
-0.63466728
],
[
0.37348038,
-3.40146482,
1.9338462
],
[
0.12269335,
-0.2302272,
1.60324154
],
[
-1.30789367,
0.84712353,
1.40506752
],
[
0.6089079,
0.19670078,
-2.55822058
],
[
-0.5283565,
4.2919328,
2.61404413
],
[
-0.18526245,
1.16243268,
0.91326261
],
[
0.2773702,
-0.37837551,
-1.07443947
],
[
-0.72171458,
0.32367013,
-1.73119125
],
[
-0.54089783,
-0.15928967,
1.02258467
],
[
0.17722724,
0.12038038,
2.48773144
]
] |
[
[
-2.2602958291041855,
6.178964906061216,
0.5303239149006871
],
[
6.178964906061216,
-3.52043235687565,
-6.793232084959219
],
[
0.5303239149006871,
-6.793232084959219,
-10.247744290401686
]
] | false
| null | null | null | null | null | 7.500217
| 2.343173
| null |
CO_2449822537191528160221296
|
2449822537191528160221296202982741929564658840616263246924004388064272270277348971013074320205816969503525469715540797701068208038124002808105306184496106
|
7468727310344325477374659726407274947665711133325056901027098119958751789676057299884478655738672682810303382270885030228593063471005471678589868085657662
|
[
[
6.97962,
0,
0
],
[
-1.501102605293597,
7.160396537265291,
0
],
[
-0.7275388191384583,
-2.0986349251681102,
5.3804765926366835
]
] |
[
[
2.73413,
0.992376,
2.28106
],
[
1.78246,
4.47629,
2.59567
],
[
2.5704,
-0.427932,
4.00744
],
[
1.97446,
5.98714,
0.949505
],
[
2.58126,
0.726138,
3.57513
],
[
2.00951,
4.80052,
1.39322
],
[
2.45854,
1.94263,
4.51048
],
[
2.38388,
3.58238,
0.500626
],
[
3.10737,
0.107767,
1.90156
],
[
1.6887,
5.33775,
3.33969
],
[
2.0033,
2.83967,
4.06275
],
[
3.27113,
2.88297,
0.767852
],
[
3.48037,
2.32053,
4.87366
],
[
1.52157,
3.15232,
-0.0538322
],
[
5.38474,
0.529214,
2.75527
],
[
-0.708351,
4.12536,
2.95023
],
[
-0.488296,
1.95535,
1.52144
],
[
5.52156,
2.56821,
4.47313
],
[
6.06946,
0.857635,
1.61202
],
[
-1.26005,
3.75005,
4.11113
],
[
6.41725,
-0.278601,
0.545377
],
[
-1.58059,
5.0022,
5.05117
],
[
5.11965,
1.20141,
3.29103
],
[
-0.577763,
3.23184,
2.35704
],
[
3.88082,
6.80836,
0.181516
],
[
0.777205,
-2.04095,
5.80993
],
[
-1.81915,
5.9004,
0.949567
],
[
6.82194,
-1.45854,
4.11426
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1090666094237489434043484
|
10906660942374894340434843149093640439780448852299607634595497094921064940887032982514507503261285950353734881897610681112464587396172044600593137339163951
| 2025-04-16T16:31:33
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.06885
|
[
[
0.3672668,
-1.61805496,
-2.67765376
],
[
-0.21521916,
0.08509352,
0.72102373
],
[
0.05271278,
-1.02372007,
0.9369939
],
[
-0.11453729,
0.01138254,
-0.45538214
],
[
-1.57008638,
2.82804973,
0.56125198
],
[
0.33621609,
-0.02078841,
0.15534765
],
[
-0.38944154,
2.21977303,
2.40159688
],
[
2.95447837,
-2.95947274,
-2.72269334
],
[
-0.89351679,
1.44329598,
0.5333591
],
[
0.33930707,
0.58850902,
-0.22777334
],
[
2.60640641,
-1.45172252,
-0.60826744
],
[
-0.73986067,
1.24592183,
0.27876091
],
[
-1.54629724,
-2.06078495,
1.50858969
],
[
-1.02822542,
0.6252141,
-0.08710155
],
[
-0.91084629,
0.44277344,
1.78638078
],
[
-0.89098091,
-3.53145059,
-1.07233605
],
[
-0.21593829,
-0.38733221,
0.70810084
],
[
0.209202,
0.08613456,
-1.04371941
],
[
-1.03450637,
1.45746997,
-2.17184225
],
[
0.7845588,
0.82355987,
1.95221339
],
[
0.68912867,
-0.31151163,
-1.54037728
],
[
1.25266147,
-0.55955145,
1.32286418
],
[
0.45488694,
-0.11554516,
-0.54026791
],
[
0.88268344,
1.93489855,
0.59035225
],
[
-0.40306582,
0.42851153,
0.63769064
],
[
-1.00383798,
-0.60846028,
-0.76414166
],
[
0.46234674,
0.40748555,
-0.31836543
],
[
-0.43549542,
0.02032226,
0.13539563
]
] |
[
[
-4.271759764207832,
-1.2851825872263876,
1.4239199214026106
],
[
-1.2851825872263876,
-6.718751134779066,
3.197476547390266
],
[
1.4239199214026106,
3.197476547390266,
2.5701323936907343
]
] | false
| null | null | null | null | null | 4.990038
| 1.846443
| null |
CO_3466203986866585744904515
|
3466203986866585744904515970964072335409573968625848436966211928091637337752030338638174314268660294004056224160591344600018743480697001675652358298833636
|
12337390070614888484462983080657011604765573147570013980242806805528662216842383737675618808435940099421587535909121699461128730312001286473715705773061840
|
[
[
6.84403,
0,
0
],
[
-1.4719404599705908,
7.021290440417742,
0
],
[
-0.7134052990646251,
-2.057865830705721,
5.275952858743183
]
] |
[
[
2.16323,
0.36278,
2.23633
],
[
2.23621,
4.36444,
2.5423
],
[
3.08143,
-0.669844,
4.01033
],
[
1.85177,
5.49988,
0.640417
],
[
2.42389,
0.262969,
3.41912
],
[
2.27164,
4.45758,
1.31341
],
[
1.95349,
1.5288,
4.13429
],
[
2.81931,
3.44871,
0.467104
],
[
2.9582,
-0.908593,
1.30295
],
[
1.72548,
5.47475,
3.44107
],
[
0.810358,
1.9243,
4.04018
],
[
3.93465,
3.22754,
0.609185
],
[
2.61708,
2.43159,
3.63609
],
[
2.61798,
2.39819,
0.795015
],
[
5.85639,
0.594059,
3.03554
],
[
-1.00465,
4.47741,
2.83094
],
[
-0.384136,
2.17937,
1.53738
],
[
4.88445,
2.93868,
4.26635
],
[
6.2972,
0.982158,
1.88277
],
[
-1.66212,
4.09788,
3.92301
],
[
6.32235,
-0.104764,
0.872362
],
[
-1.83395,
5.24519,
4.9078
],
[
5.50078,
1.37097,
3.60227
],
[
-0.956208,
3.47249,
2.29267
],
[
3.86924,
6.74399,
0.404892
],
[
0.667084,
-1.47191,
5.31957
],
[
-1.7837,
5.94254,
1.35196
],
[
6.16552,
-0.886583,
4.37231
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5317825861112068435023770
|
5317825861112068435023770242438855248966200819520881703094883787447741757402609507985717689441255188362580121364921397316232510840016597324631243414785311
| 2025-04-16T16:08:05
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.774783
|
[
[
1.8854845,
-4.94002844,
0.24922998
],
[
0.6340677,
3.74819441,
-1.38501368
],
[
-2.88831744,
-2.83490609,
0.19326244
],
[
1.17482155,
1.29912003,
2.1451439
],
[
-2.72470265,
0.21288331,
0.0181214
],
[
-1.41072061,
-0.16578479,
-0.07269617
],
[
-0.40789436,
1.44023971,
0.76252186
],
[
-4.27113668,
-0.45969233,
-3.29282616
],
[
0.13571984,
0.49216589,
0.79314937
],
[
0.41604373,
-0.77693419,
0.29058465
],
[
1.60488911,
0.03919854,
-0.68538231
],
[
2.24141555,
0.08457878,
1.34565676
],
[
0.39921045,
-0.01148024,
0.51314045
],
[
1.16901317,
-0.52349043,
-1.74941164
],
[
1.97922464,
-1.39965226,
-2.06526818
],
[
0.20417035,
0.3142568,
1.31670073
],
[
1.62298248,
1.17202907,
0.12218427
],
[
-0.04533705,
0.91021637,
-0.59422176
],
[
0.31610183,
0.58336913,
-0.05210445
],
[
-1.1126088,
1.23362836,
-1.44956356
],
[
-0.77461865,
0.69210343,
-0.87289962
],
[
-0.70681298,
0.41551151,
1.72705923
],
[
0.56094576,
0.87960814,
0.58876562
],
[
1.21294794,
-0.93325732,
0.53356298
],
[
0.3139169,
-0.36100127,
0.21978698
],
[
-0.96050794,
-0.35820031,
1.03694403
],
[
-1.23002675,
-0.2072022,
0.45443674
],
[
0.6617279,
-0.54547337,
-0.09086359
]
] |
[
[
-3.4824676162315047,
-1.4735291339388497,
-0.4497262766024787
],
[
-1.4735291339388497,
4.307002406700046,
1.302382690620173
],
[
-0.4497262766024787,
1.302382690620173,
-0.9524002975435982
]
] | false
| null | null | null | null | null | 5.412636
| 2.044239
| null |
CO_1142564928154100922986144
|
11425649281541009229861447441144707055944681113123917842924240756489304370912971835622132351989336039840222311258507742558196065684699982714642457406740491
|
9969282005532389714262162939542097714174527340403882685972748469633375527382964289340647498555514154954948079038255829053890729448498014124383328005519835
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.243457,
8.06548,
4.78306
],
[
4.88465,
0.209393,
-0.12834
],
[
5.29094,
4.99747,
3.15907
],
[
0.078368,
3.69565,
2.28493
],
[
1.27066,
8.299,
3.60441
],
[
4.0725,
0.356008,
1.09016
],
[
3.9699,
4.82364,
4.05327
],
[
1.3056,
3.99247,
1.38044
],
[
1.28566,
0.539283,
2.88823
],
[
3.76407,
8.19193,
1.81761
],
[
3.62692,
5.61875,
4.96459
],
[
1.18032,
3.36621,
0.278168
],
[
1.91176,
7.21418,
3.24057
],
[
3.63505,
1.60893,
1.37457
],
[
3.07394,
3.89078,
3.80597
],
[
1.89732,
5.14735,
1.44748
],
[
5.14536,
7.04994,
4.58978
],
[
-0.0821161,
1.18044,
-0.0782754
],
[
-0.413878,
5.81645,
2.4937
],
[
5.82698,
2.80225,
2.98791
],
[
1.13339,
7.81064,
0.724042
],
[
4.19052,
0.15668,
3.79553
],
[
6.12137,
5.08114,
3.81155
],
[
-0.82539,
3.66441,
1.61701
],
[
2.50755,
7.55492,
2.50595
],
[
2.95188,
1.54793,
2.03986
],
[
2.45282,
3.77909,
4.5463
],
[
2.45511,
5.44901,
0.666001
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5318404508893735063366563
|
5318404508893735063366563536067554556540357887446741484186673009185802637294232662303021586144236006671965121960640666821204217007419417288911672933133899
| 2025-04-17T18:06:06
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.20795
|
[
[
-0.25677514,
0.3514252,
-1.43790978
],
[
1.00360915,
1.07001795,
-3.3909431
],
[
-0.34931381,
1.0001973,
1.15417121
],
[
-0.91946951,
-0.74023862,
-0.09171797
],
[
3.35631264,
-2.17273211,
-1.98631523
],
[
-0.89466659,
1.66754614,
4.62972472
],
[
0.60077653,
1.88253519,
4.39383671
],
[
0.56201765,
-2.15681774,
-2.71175406
],
[
0.6825415,
-2.00447751,
1.15296896
],
[
-0.25562123,
0.29325911,
-1.0858544
],
[
-0.77919187,
1.52693709,
0.33028738
],
[
-2.23430465,
0.21835565,
-0.33815856
],
[
-0.89493887,
-1.91573122,
-0.55088348
],
[
0.35624319,
1.00945405,
-0.08224911
],
[
1.40104503,
-0.71574782,
-2.50904461
],
[
-0.35810621,
1.27861471,
3.0866069
],
[
-1.61970844,
-1.27466601,
-0.01922517
],
[
-0.15959229,
1.66593072,
2.95194506
],
[
-0.36110335,
1.49442316,
3.04440325
],
[
0.21968182,
-2.41808538,
-5.09719695
],
[
-1.68500265,
-1.55535627,
-2.32207006
],
[
0.05553816,
2.24631891,
0.51523667
],
[
0.036241,
-0.14668843,
-1.51089083
],
[
0.90370273,
-0.50612905,
0.20151029
],
[
2.15008479,
1.72346277,
0.4618716
],
[
-0.78357792,
-0.16354588,
-0.27386784
],
[
0.42209251,
0.32666803,
0.27827034
],
[
-0.19851418,
-1.98492941,
1.20724754
]
] |
[
[
-5.690292060964052,
-3.316023618003115,
0.6667787470353181
],
[
-3.316023618003115,
-10.817228678034278,
6.269953986778676
],
[
0.6667787470353181,
6.269953986778676,
-10.873072794201388
]
] | false
| null | null | null | null | null | 5.645956
| 2.576056
| null |
CO_9444638626897070393936553
|
9444638626897070393936553178170288007683263163500746048783779638072215853553181959795484512450945654005727101621137275275294851782975557173918804389297200
|
11291397899899139974769742841556441599819502038698346067899450145831458132498325136747282994802036490295720815800773607325448751512580816080877632846457367
|
[
[
6.75059,
0,
0
],
[
-1.4518451914633426,
6.925434174145674,
0
],
[
-0.7036663188368831,
-2.0297730836195047,
5.203928722335493
]
] |
[
[
2.2334,
0.38492,
2.44297
],
[
1.84049,
4.21029,
2.80513
],
[
2.72523,
-0.765157,
4.29617
],
[
2.17431,
5.72941,
1.0485
],
[
2.231,
0.305622,
3.68479
],
[
2.23142,
4.49943,
1.55609
],
[
1.70604,
1.3828,
4.42668
],
[
2.94005,
3.44969,
0.849059
],
[
2.98358,
-0.328849,
1.50467
],
[
1.55735,
5.32483,
3.73499
],
[
0.719541,
0.879958,
4.5048
],
[
4.11128,
3.53506,
0.934772
],
[
1.87047,
2.47522,
4.10552
],
[
2.65569,
2.44953,
1.28093
],
[
5.21271,
1.05135,
2.38303
],
[
-1.21724,
4.03823,
2.43632
],
[
-0.165634,
2.30354,
1.04842
],
[
5.28391,
2.66856,
4.16727
],
[
6.00152,
1.1367,
1.34362
],
[
-1.38702,
3.89702,
3.75308
],
[
6.37704,
-0.0856459,
0.628624
],
[
-1.51201,
5.01824,
4.6583
],
[
5.28703,
1.92487,
3.47512
],
[
-0.743735,
3.09091,
1.64374
],
[
3.89333,
6.27513,
0.271872
],
[
0.968982,
-1.75269,
5.09746
],
[
-1.51758,
6.03296,
1.30696
],
[
6.54266,
-0.919578,
4.01864
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5323660111410291962031114
|
5323660111410291962031114030064721421590405227616958490541191747736112383361375867584370397210761991019072298036749913751441035314883742252008136546925282
| 2025-04-16T21:22:14
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.347405
|
[
[
0.17041587,
-2.03019035,
-0.79979027
],
[
-0.20233432,
1.00312707,
0.77848893
],
[
-4.35179067,
8.4524521,
-1.44029885
],
[
-2.39734016,
-1.33852606,
-2.85951413
],
[
0.33976447,
-5.47018883,
1.48786093
],
[
-2.98110627,
-4.54941885,
3.63187843
],
[
0.75513894,
4.21707665,
-0.36068888
],
[
2.27994535,
0.67522619,
-2.17519163
],
[
-0.54111277,
3.64456478,
-2.03912031
],
[
1.65494233,
3.02854417,
-2.08742236
],
[
0.29622231,
-1.05107919,
0.21376134
],
[
-0.39634856,
0.42460473,
1.47150228
],
[
-1.23730452,
0.03961454,
1.50611269
],
[
7.86414285,
3.03345986,
-5.93651667
],
[
-1.64330475,
-1.53856028,
0.2437327
],
[
-0.93605082,
-1.05006206,
0.52401827
],
[
1.30633584,
0.57949524,
-1.24543127
],
[
-1.19017207,
0.43356195,
0.1203773
],
[
4.10337651,
-8.55915677,
0.64160515
],
[
-0.98810694,
1.251388,
-0.46933577
],
[
0.37318008,
0.31442289,
0.46042561
],
[
0.37386348,
0.22919208,
-0.3122606
],
[
-0.3876518,
-1.3461229,
-0.20549061
],
[
3.22307236,
0.37369122,
4.62021986
],
[
-0.45431076,
0.95867834,
-0.14334908
],
[
-5.50074897,
-1.60896662,
4.70058769
],
[
1.16120807,
-0.03729052,
-0.13143998
],
[
-0.69392506,
-0.07953736,
-0.19472103
]
] |
[
[
-4.389700157224807,
-5.520717374567468,
8.985061778543335
],
[
-5.520717374567468,
8.1184319192718,
-0.8518879681907865
],
[
8.985061778543335,
-0.8518879681907865,
1.703292595690401
]
] | false
| null | null | null | null | null | 10.309648
| 3.455398
| null |
CO_2249824634467261110414954
|
2249824634467261110414954653085250187332101150066083560654771518285774878866213928476467962522142934479298593699085596325709535472502966547058817551300151
|
12316418571487999297436987419865951405954373727253455099489479475518437642768439043722476980742582174915438209212608226428140032714778211045156941164659792
|
[
[
5.64038,
0,
0
],
[
0,
9.04897,
0
],
[
-0.2964486435386614,
0,
5.15701642256878
]
] |
[
[
0.180623,
8.72743,
4.99596
],
[
5.28976,
0.843294,
0.229484
],
[
5.00157,
3.78955,
2.78013
],
[
0.46961,
4.85442,
2.60287
],
[
1.21468,
9.08508,
3.83734
],
[
4.18424,
0.458371,
1.16974
],
[
3.9598,
3.95932,
3.89758
],
[
1.41716,
4.5964,
1.49163
],
[
1.16346,
0.979413,
3.14663
],
[
4.10846,
8.38732,
1.8617
],
[
3.8683,
5.05955,
4.49878
],
[
1.3525,
3.74997,
0.565923
],
[
2.14981,
8.07913,
3.64699
],
[
3.04228,
1.14965,
1.18082
],
[
3.05681,
3.05351,
3.97791
],
[
2.42518,
5.54782,
1.45249
],
[
5.05963,
7.86783,
4.91926
],
[
0.39856,
1.57242,
0.614665
],
[
-0.179215,
3.00824,
2.93915
],
[
5.80812,
5.86258,
2.47585
],
[
1.06165,
8.29158,
0.646764
],
[
4.4226,
1.27019,
4.55811
],
[
4.44511,
3.96098,
1.85787
],
[
0.865637,
4.91513,
3.49325
],
[
2.87329,
8.10315,
2.93486
],
[
2.28839,
1.08957,
1.61093
],
[
2.24056,
3.32088,
4.56886
],
[
3.11742,
5.36265,
0.732856
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1093174377525769747023041
|
10931743775257697470230419548482832506063487879256820176650294298035796269221496876066095437962023855332028988465100167972774451735868489978697012877590616
| 2025-04-16T16:25:12
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.263183
|
[
[
0.34974061,
-1.65880465,
2.55510029
],
[
-0.234152,
0.66546397,
-0.73645395
],
[
-0.42947003,
1.04653271,
0.21558708
],
[
0.19519874,
-1.61123691,
0.59948507
],
[
1.5315661,
-1.24581282,
-4.43236728
],
[
0.07599464,
2.63295743,
1.54056111
],
[
1.85203083,
1.42114181,
1.60297209
],
[
3.11975589,
-0.43688124,
0.30300796
],
[
-0.64005709,
1.78606864,
-0.12786127
],
[
0.05227595,
-1.05515516,
-0.41031351
],
[
-0.6917278,
0.44829951,
-0.37260415
],
[
-3.00981985,
0.53115643,
-0.34963134
],
[
-1.52455187,
-1.97475375,
-0.11409814
],
[
-0.69405799,
-0.66394085,
-0.37940112
],
[
0.43881394,
-1.45749928,
-1.19032608
],
[
-1.1018711,
0.29000306,
1.31301608
],
[
0.07107046,
-0.12898072,
-0.36607715
],
[
1.01815235,
2.42407348,
-0.9809549
],
[
0.08703882,
0.20172832,
-0.70005457
],
[
-1.58973142,
0.09707846,
1.94315256
],
[
0.04731911,
0.28025163,
-1.40559023
],
[
-3.55736167,
-2.5771997,
-0.39408958
],
[
-0.59555025,
1.36721059,
1.08265338
],
[
1.06183541,
-1.73209731,
-1.54147205
],
[
0.45439149,
0.10299817,
0.33575792
],
[
2.92509142,
2.14152482,
0.97847481
],
[
0.05236491,
0.43935413,
-0.28024906
],
[
0.7357109,
-1.33348027,
1.3117763
]
] |
[
[
-4.639167135383264,
2.229057498400069,
1.4545305575002978
],
[
2.229057498400069,
-8.07633617669257,
5.150580643718724
],
[
1.4545305575002978,
5.150580643718724,
-8.746699354745164
]
] | false
| null | null | null | null | null | 4.852177
| 2.094015
| null |
CO_1850185695134147570352226
|
1850185695134147570352226833153565629994256580377510169697786730923030311376738890007444614426783272016640143192933805561522843372649579251600853564256442
|
9620104307528292601541730089407055855806249683237678634594701190988207641217035011989723010225314308130836068664771563710978879614967119211749982595780701
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.30588,
0.483472,
2.37509
],
[
2.27637,
4.43227,
2.80265
],
[
2.80159,
-0.707339,
4.25781
],
[
1.77395,
5.6514,
0.967292
],
[
2.3392,
0.356738,
3.77045
],
[
2.25178,
4.57428,
1.47429
],
[
1.91711,
1.57054,
4.47088
],
[
2.93203,
3.54815,
0.684145
],
[
2.74318,
-0.526345,
1.90642
],
[
1.89139,
5.32437,
3.33211
],
[
0.859957,
1.70185,
4.33845
],
[
4.18581,
3.59635,
0.839169
],
[
2.53704,
2.53079,
4.14163
],
[
2.83673,
2.6127,
1.23296
],
[
5.52421,
0.612799,
2.70929
],
[
-0.684233,
4.38857,
2.71961
],
[
-0.314924,
2.11321,
1.41562
],
[
5.13003,
2.80527,
4.08263
],
[
6.15497,
0.958625,
1.58293
],
[
-1.44562,
3.99636,
3.74934
],
[
6.27564,
-0.14275,
0.555491
],
[
-2.0072,
5.2337,
4.49546
],
[
5.65043,
1.36735,
3.29619
],
[
-0.657555,
3.57789,
2.21114
],
[
3.75592,
6.64028,
0.252187
],
[
0.23936,
-1.17562,
4.62622
],
[
-1.66205,
5.98972,
1.04101
],
[
5.68888,
-1.1946,
3.74157
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5353170808124216551615153
|
5353170808124216551615153241380879923637134901199433193798385919380899521844289220569128400416311354042528350497881603383987816327802511551688660995820384
| 2025-04-16T16:55:31
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.321863
|
[
[
-1.47372834,
2.77396167,
-0.18483333
],
[
-1.73830987,
-1.78319646,
-1.3116174
],
[
-2.79795367,
5.55817973,
-0.86852951
],
[
0.32581494,
0.19178946,
0.03822229
],
[
4.76439452,
2.15269421,
-1.86090114
],
[
-0.90612574,
-1.23582228,
1.54601519
],
[
0.87574943,
-1.89287745,
-1.07656963
],
[
0.61384211,
-3.9860146,
-0.77416639
],
[
-1.11317496,
-1.8422645,
0.5933229
],
[
0.40635118,
0.90652658,
-1.02177632
],
[
0.32520945,
0.23655186,
-0.44405025
],
[
-0.69909941,
1.89718405,
1.49562952
],
[
-0.01124935,
-1.05521558,
-0.62930062
],
[
6.74508186,
1.04066236,
-4.84950013
],
[
1.18298069,
1.27784903,
-0.85201711
],
[
-1.86750811,
1.75460733,
2.52266144
],
[
-2.86802037,
-3.63551372,
-1.318166
],
[
0.94699678,
2.57949724,
0.86309754
],
[
3.08114382,
-3.44944908,
1.75624178
],
[
-0.41550148,
-0.3937178,
0.97065557
],
[
1.65907127,
-0.72418721,
1.93261952
],
[
0.49285032,
0.46546652,
0.65359678
],
[
-1.18174528,
-0.61723545,
-0.55147098
],
[
0.08513723,
-0.29475909,
-0.85285658
],
[
-1.73335612,
2.10273354,
1.02077385
],
[
-5.08874805,
-1.43359881,
4.20901495
],
[
-0.79253745,
-0.13408411,
0.4780855
],
[
1.18243459,
-0.45976664,
-1.48418194
]
] |
[
[
3.9606793162638256,
2.668596792506258,
4.618139625620918
],
[
2.668596792506258,
1.631193630689121,
0.5594179825231392
],
[
4.618139625620918,
0.5594179825231392,
-1.9915280177823758
]
] | false
| null | null | null | null | null | 8.372381
| 2.891958
| null |
CO_2253991417394239937048022
|
2253991417394239937048022081186973034394096746118572428256093122933202315170789987575181588677318319075268129049487299170426339370863944426354065245248729
|
8124213992708062191686177649018664129919757518622653341619304733741751622900728177669517552669224102079362771118960073512254156680923620114472806781543199
|
[
[
5.55361,
0,
0
],
[
0,
8.90976,
0
],
[
-0.29188845141595915,
0,
5.077687384708711
]
] |
[
[
0.225776,
8.37082,
5.1543
],
[
5.10706,
0.578748,
0.445804
],
[
5.031,
3.88469,
2.51957
],
[
0.276993,
5.18114,
2.07614
],
[
1.02847,
8.64256,
3.98347
],
[
3.96221,
0.237501,
1.38351
],
[
3.95961,
4.15545,
3.6742
],
[
1.38985,
4.91441,
1.05933
],
[
1.12686,
0.819777,
3.35661
],
[
3.90275,
8.10056,
2.07067
],
[
3.92785,
5.14874,
4.39076
],
[
1.47547,
3.78949,
0.431235
],
[
1.93332,
7.62815,
3.81249
],
[
3.01364,
1.18966,
1.44673
],
[
3.17649,
3.06912,
3.89633
],
[
2.31213,
5.80156,
0.806707
],
[
5.24221,
7.6328,
4.7541
],
[
0.152129,
1.27099,
0.913258
],
[
0.0301625,
3.12605,
2.82062
],
[
5.24983,
5.89033,
1.42536
],
[
1.01157,
7.89784,
0.841523
],
[
4.32528,
0.913954,
4.57864
],
[
4.61465,
3.55703,
1.59618
],
[
0.614187,
5.76097,
2.97556
],
[
2.67623,
7.445,
3.0585
],
[
2.26436,
1.10963,
1.90153
],
[
2.51893,
3.34632,
4.58839
],
[
3.07512,
5.393,
0.383166
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5353315178368732453826962
|
5353315178368732453826962767995556251638737881917336450632496481351702113898437559318933064211117491897668817288261539756541801972235753477978734750716817
| 2025-04-16T21:13:40
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.990287
|
[
[
-0.15843041,
0.10353939,
-1.5097742
],
[
0.42776436,
0.17757279,
-1.67838463
],
[
-0.08372286,
0.09874557,
-2.42956613
],
[
-0.23317909,
0.49121561,
-1.53842889
],
[
-0.27194645,
-1.52166118,
2.28563855
],
[
-1.34054155,
-0.71388917,
1.967296
],
[
1.79054211,
0.63556614,
-1.12874556
],
[
-3.17538687,
0.20708675,
-0.06694024
],
[
0.84839314,
-1.81464312,
1.36474901
],
[
0.11877267,
1.08170207,
0.79899529
],
[
-0.49697643,
-0.26060711,
-0.18375835
],
[
0.92600706,
-0.17589489,
0.54940458
],
[
-1.28337639,
-0.85279359,
0.99780309
],
[
1.62997743,
2.05365733,
0.64753977
],
[
-0.13214524,
0.17366806,
-0.93946319
],
[
-0.3190987,
0.78144982,
2.17144296
],
[
0.43075044,
-3.20286297,
-1.00509397
],
[
-0.5348943,
0.16950004,
-0.02240614
],
[
1.4471655,
1.9804886,
0.81621706
],
[
1.45203465,
-2.71197852,
-4.37479923
],
[
-1.81598267,
0.69002521,
0.21403696
],
[
-1.87159745,
3.4654105,
0.31080175
],
[
-0.15052658,
0.39167377,
0.14888827
],
[
0.11603804,
0.06723206,
0.55630671
],
[
1.71084534,
-0.07321528,
0.09987248
],
[
1.81576361,
0.2578604,
0.97948448
],
[
-0.40616683,
-0.10775754,
0.36615505
],
[
-0.44008278,
-1.39108946,
0.60272877
]
] |
[
[
-1.043565232875878,
0.8693320217630338,
0.16162422872967794
],
[
0.8693320217630338,
-10.832720646715947,
2.4323873288253663
],
[
0.16162422872967794,
2.4323873288253663,
-2.5903434899526685
]
] | false
| null | null | null | null | null | 5.348093
| 1.999398
| null |
CO_5797873907331389844488603
|
579787390733138984448860352950666633881008219560634190511357042849514797101072551299395851803916701301004481309955399190868885313423158112494174124528618
|
4770897836564243968555639011676288583534919334012687770304194300278126695338337349129440844411243113487606580772042939417574447607515237446880699372767675
|
[
[
6.80929,
0,
0
],
[
-1.4644698787336201,
6.98565508555797,
0
],
[
-0.7097844282073653,
-2.0474211838488463,
5.24917489119017
]
] |
[
[
2.73657,
0.692515,
2.3809
],
[
1.81404,
4.40125,
2.66243
],
[
2.81356,
-0.632702,
4.26734
],
[
2.09113,
5.76014,
0.876371
],
[
2.70736,
0.558257,
3.58899
],
[
2.18045,
4.58903,
1.44943
],
[
2.55827,
1.7145,
4.53228
],
[
2.66171,
3.38104,
0.591679
],
[
3.05088,
-0.33973,
1.19576
],
[
1.4806,
5.50975,
3.51462
],
[
2.05096,
2.55402,
4.04699
],
[
3.13311,
2.6541,
1.21169
],
[
3.62843,
2.15124,
4.4789
],
[
1.68277,
2.68147,
0.329758
],
[
5.79813,
0.681737,
2.78423
],
[
-2.03559,
3.70236,
2.64284
],
[
-0.886709,
2.23767,
1.12261
],
[
5.73914,
2.74862,
4.44394
],
[
5.97255,
0.941644,
1.56489
],
[
-1.72682,
3.76872,
3.87988
],
[
6.36889,
-0.185998,
0.621957
],
[
-1.82033,
4.97268,
4.59904
],
[
5.78162,
1.9302,
3.79886
],
[
-1.42817,
2.82251,
1.77112
],
[
3.81985,
6.47361,
0.361985
],
[
0.640196,
-1.70224,
4.73796
],
[
-1.39473,
6.01925,
1.18974
],
[
6.13865,
-1.12476,
3.94589
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5333028652439550621062816
|
5333028652439550621062816139542308650273480862747702982545748299193031927245948047566963649359891933267063153332463118803948429252822593149388772611118464
| 2025-04-16T21:44:51
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.99232
|
[
[
-0.06587786,
-0.48438419,
-2.70920095
],
[
-1.18283208,
-0.20546259,
0.23018247
],
[
0.01682351,
1.66693885,
0.3644373
],
[
-4.9318621,
4.00855547,
-2.65662239
],
[
-0.36221072,
-1.47301101,
-0.53786084
],
[
4.84373725,
-2.92596354,
3.67331641
],
[
-0.0621621,
-0.06710376,
-1.18068624
],
[
-1.73776454,
1.10503124,
4.06968759
],
[
0.74849829,
1.04164581,
3.40830062
],
[
0.70315275,
-0.35697287,
-3.19660568
],
[
1.29014045,
-0.91351432,
0.26685104
],
[
-0.13426203,
-0.62097204,
-0.59588629
],
[
-0.82876636,
-1.14011859,
0.53611995
],
[
1.77796041,
0.04900524,
-1.4152149
],
[
2.45952026,
1.46285643,
-2.40104101
],
[
0.42268155,
-1.1237769,
0.4756792
],
[
-2.03158595,
-3.19605906,
-0.39694762
],
[
-0.34433872,
1.37685865,
1.10039734
],
[
-0.45848957,
1.54594063,
2.14328474
],
[
0.13629037,
-1.15461087,
-0.87406227
],
[
-1.62039235,
3.33666812,
-1.3058697
],
[
-1.54016336,
0.37311143,
-1.30840995
],
[
-0.22585119,
-0.64570786,
0.04534682
],
[
-0.24143722,
1.57652906,
-0.21052175
],
[
-1.45510378,
-0.2513172,
-0.13285281
],
[
1.06122194,
0.54674195,
-0.31219529
],
[
2.81766967,
-2.65359646,
2.48796387
],
[
0.94540244,
-0.87731189,
0.43241009
]
] |
[
[
1.0510350295957087,
-3.535584472407486,
7.411953978488059
],
[
-3.535584472407486,
-13.72587640576354,
-7.911081138839518
],
[
7.411953978488059,
-7.911081138839518,
-10.923678678382364
]
] | false
| null | null | null | null | null | 6.888354
| 2.556712
| null |
CO_2997531839015052518365913
|
2997531839015052518365913969193989131174502754389159067205516697062078189943312271728065110135464807942284112139454635837700883208899081912141616623045174
|
2514170795790608338374161366245681862604471912961401958749196103990179244825669098681276890211238480554585602528854496414896689037772739489382350811443374
|
[
[
6.92372,
0,
0
],
[
-1.4890811454014214,
7.10305307554505,
0
],
[
-0.7217131791433985,
-2.0818304726310393,
5.337393366276796
]
] |
[
[
2.19431,
0.417746,
2.27186
],
[
2.83089,
4.69298,
2.61659
],
[
2.76032,
-0.789356,
4.08391
],
[
1.45798,
5.34306,
0.961721
],
[
2.44375,
0.311202,
3.55191
],
[
2.31806,
4.64982,
1.2866
],
[
2.16085,
1.66958,
4.27692
],
[
2.92828,
3.50406,
0.400479
],
[
2.29879,
-0.387242,
1.47155
],
[
2.21311,
5.18097,
3.44558
],
[
1.14413,
2.11389,
3.96148
],
[
3.89472,
3.34968,
0.909235
],
[
2.92306,
2.45189,
3.91075
],
[
2.08703,
2.81296,
0.879918
],
[
5.30008,
0.730224,
2.82705
],
[
-1.00737,
4.44305,
2.82967
],
[
-0.0559931,
2.14112,
1.7739
],
[
5.15237,
2.91614,
4.21675
],
[
6.25163,
1.0037,
1.79283
],
[
-1.59503,
4.14102,
3.99019
],
[
6.48771,
-0.171823,
0.85233
],
[
-2.00058,
5.28866,
4.89777
],
[
5.30091,
1.63793,
3.3305
],
[
-0.691527,
3.47042,
2.51149
],
[
4.16128,
6.29813,
0.734709
],
[
0.332963,
-1.24005,
5.21035
],
[
-1.25804,
6.30316,
1.23689
],
[
5.73533,
-1.09391,
4.31603
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1095370708875083967960224
|
10953707088750839679602248291457640942831850092423436093181103330584141190872785970454763741501959707559180216926712895161168974070155081478249884731027020
| 2025-04-16T21:37:22
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.778491
|
[
[
-0.34766419,
0.12408277,
2.07640621
],
[
1.85649659,
0.62158268,
-3.0491454
],
[
0.20347178,
0.29158403,
-0.37797596
],
[
1.65796312,
-3.76280857,
-2.58218352
],
[
1.09026308,
0.09861676,
-2.05135208
],
[
-0.88434258,
-1.00791652,
3.22921242
],
[
-0.95199835,
-2.06594593,
2.69421527
],
[
-5.06740814,
3.1275561,
-3.90727248
],
[
-1.87464112,
2.52586606,
2.29347399
],
[
-0.05638303,
-0.85421875,
0.10160695
],
[
-0.62536657,
1.29320418,
-0.32420389
],
[
5.18643098,
-1.38891533,
2.84877257
],
[
1.64688809,
1.53051966,
-1.00821657
],
[
-1.62285007,
-0.5196402,
0.04385944
],
[
0.34810282,
-0.89116269,
-0.02421954
],
[
0.05790512,
1.10841687,
3.35875261
],
[
0.02032792,
-2.72986955,
-0.16980266
],
[
0.03583425,
2.7985733,
0.02776792
],
[
-1.46622252,
3.99554491,
0.84913465
],
[
-0.72813077,
-1.95866584,
-2.79757263
],
[
2.58155618,
-2.63206834,
-1.58564079
],
[
0.80627383,
1.42683398,
0.66185465
],
[
-0.26661167,
-1.26116771,
-0.41507031
],
[
0.1715235,
0.29774003,
0.13474514
],
[
-0.79355303,
0.68258032,
-0.17050148
],
[
-2.445047,
0.28838455,
-0.17670453
],
[
0.39268628,
0.26564236,
-0.06080738
],
[
1.07449552,
-1.40434941,
0.38086742
]
] |
[
[
5.318342070342561,
-1.0493756752792167,
1.047280648420851
],
[
-1.0493756752792167,
1.6464583299134647,
5.563460212771358
],
[
1.047280648420851,
5.563460212771358,
-8.182243785728586
]
] | false
| null | null | null | null | null | 7.12229
| 2.686833
| null |
CO_7922291389502405649969235
|
7922291389502405649969235138553195460647034763465607668533255069999501816016280474291220216900637770085115358250625971901782338135843718020507444263056134
|
1656298878874454837581493562448049599205530018607521901565105489982934487626856299731288731015002288794850536556614503704465907461887047124188042529806454
|
[
[
6.84403,
0,
0
],
[
-1.4719404599705908,
7.021290440417742,
0
],
[
-0.7134052990646251,
-2.057865830705721,
5.275952858743183
]
] |
[
[
2.43675,
0.382763,
2.5476
],
[
1.46955,
4.35575,
2.73902
],
[
2.74747,
-0.770126,
4.47275
],
[
2.30834,
5.7581,
1.12453
],
[
2.43984,
0.333902,
3.81683
],
[
2.09199,
4.54138,
1.60401
],
[
2.22947,
1.55241,
4.61623
],
[
2.7122,
3.34085,
0.885512
],
[
3.4003,
-0.600752,
1.65252
],
[
1.43273,
5.57795,
3.7177
],
[
1.37161,
1.98743,
4.1719
],
[
3.42292,
2.94408,
1.41193
],
[
3.1093,
2.10225,
4.65634
],
[
2.07857,
2.49719,
1.00068
],
[
5.55131,
1.06067,
2.43059
],
[
-1.54611,
3.95094,
2.46588
],
[
-0.373937,
2.38305,
0.870136
],
[
5.54547,
2.71403,
4.36626
],
[
6.1907,
1.11402,
1.36795
],
[
-1.48342,
3.93364,
3.75763
],
[
6.56724,
-0.0484729,
0.657985
],
[
-1.60935,
5.11112,
4.62905
],
[
5.70054,
2.1513,
3.56833
],
[
-0.874068,
2.99253,
1.5067
],
[
4.32606,
6.21599,
0.493068
],
[
1.03302,
-1.76648,
4.87196
],
[
-1.20553,
6.34961,
1.39628
],
[
6.25876,
-0.98667,
4.09278
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1095909618987959378182788
|
10959096189879593781827881542802990696025743244993629685791191331830505137145897462834479035876939257473309988523988081003028580469471029942178514594147805
| 2025-04-16T21:38:17
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.462823
|
[
[
1.26775848,
-0.4968489,
0.07739075
],
[
0.88669745,
-0.16516156,
-2.57713439
],
[
-0.51839887,
0.3964658,
0.38124152
],
[
0.11156484,
1.47235795,
-2.79087182
],
[
-1.81134003,
0.15757243,
0.78195067
],
[
-0.21945248,
-2.54578852,
3.63002673
],
[
-2.94645601,
-0.96434222,
0.05884615
],
[
-3.19945035,
-0.5292605,
0.63217948
],
[
-1.06043544,
0.31878374,
1.27184551
],
[
0.11747683,
0.88879599,
-1.07690748
],
[
2.43072544,
-0.86919363,
-0.87387587
],
[
5.93825705,
0.27030146,
1.35551412
],
[
0.50935038,
1.76387899,
-0.20410504
],
[
-1.31726457,
0.24015475,
-0.28565275
],
[
-2.40761558,
1.5829653,
1.88137485
],
[
-1.51135414,
3.06655614,
4.04733981
],
[
-0.21889661,
-2.29494054,
0.84864408
],
[
-0.20192809,
1.73388294,
-1.04697288
],
[
0.01917144,
2.25352031,
-2.55174499
],
[
1.26061826,
-1.07609629,
0.61726528
],
[
5.89841676,
3.60990526,
0.81186032
],
[
-0.6210268,
-0.96379715,
-2.47365002
],
[
2.19868895,
-1.11500301,
-0.65350576
],
[
0.37188707,
-3.45592261,
-2.33981917
],
[
-6.51127568,
0.46172968,
-2.59116542
],
[
0.31353355,
-0.21037674,
1.04424031
],
[
1.61538924,
-1.91285416,
0.90506645
],
[
-0.39464186,
-1.61728491,
1.1206201
]
] |
[
[
7.081423562038387,
0.8501153429724266,
8.98161292257615
],
[
0.8501153429724266,
-4.6002134194471775,
2.790110213819142
],
[
8.98161292257615,
2.790110213819142,
-1.368285319274897
]
] | false
| null | null | null | null | null | 7.023108
| 2.985489
| null |
CO_1326692319738503269401026
|
13266923197385032694010266225660633775700824954925305662464138486790412650822450473373497745947776623265478616860955861782388667229677186751373163532733274
|
8597844336053963881518949222416967461412357845711324813791021956495958167008479250960628704760027308214723458156310738908687362997111764334421499553417872
|
[
[
6.84403,
0,
0
],
[
-1.4719404599705908,
7.021290440417742,
0
],
[
-0.7134052990646251,
-2.057865830705721,
5.275952858743183
]
] |
[
[
2.15913,
0.333297,
2.1882
],
[
2.20653,
4.38557,
2.60285
],
[
3.12567,
-0.658511,
4.04552
],
[
1.81656,
5.52753,
0.707324
],
[
2.4788,
0.29679,
3.38496
],
[
2.28694,
4.52901,
1.31819
],
[
1.98964,
1.50043,
4.22353
],
[
2.82849,
3.4482,
0.423239
],
[
3.15714,
-0.642592,
1.16995
],
[
1.7915,
5.4265,
3.59324
],
[
0.832415,
1.79093,
4.11186
],
[
3.77147,
3.31638,
0.634231
],
[
2.57659,
2.24679,
3.76813
],
[
2.63456,
2.44417,
0.857412
],
[
5.84914,
0.641182,
3.07774
],
[
-0.987299,
4.45919,
2.77686
],
[
-0.42168,
2.19729,
1.52055
],
[
4.92987,
2.92545,
4.26001
],
[
6.303,
0.993261,
1.91567
],
[
-1.66494,
4.12613,
3.93281
],
[
6.37647,
-0.139186,
0.898824
],
[
-1.78334,
5.28184,
4.96952
],
[
5.23262,
1.48091,
3.50981
],
[
-1.06008,
3.77405,
2.17367
],
[
3.9821,
6.86743,
0.640503
],
[
0.744096,
-1.48812,
5.07188
],
[
-1.9468,
5.92791,
1.30536
],
[
6.24092,
-0.775273,
4.39294
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5382638705176837789276464
|
5382638705176837789276464703520902934016672432586268027785137538554756747722865006829491542815708290884359353202643551668669247284348863790247828960586217
| 2025-04-16T17:26:05
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,912.240781
|
[
[
0.29588935,
-0.29604104,
1.0230287
],
[
1.11292196,
-0.74636119,
-2.47231253
],
[
-0.87032286,
1.79118334,
0.96802636
],
[
-0.61548607,
-0.55240918,
0.14356017
],
[
-0.1312379,
-1.51550056,
-2.45944596
],
[
-1.6876856,
3.01012349,
2.23588254
],
[
1.43768686,
-1.50976494,
2.19726584
],
[
3.24207617,
-0.39500284,
2.0285307
],
[
0.45189186,
-1.09261589,
0.22670171
],
[
0.86292734,
0.37388533,
-0.39631796
],
[
-0.73001385,
2.36497999,
-2.29068202
],
[
-0.81463763,
-0.31004456,
-0.27553572
],
[
-1.01551568,
-0.30261176,
-0.02208116
],
[
-1.7215257,
-0.93118578,
-0.78133257
],
[
0.12571156,
-0.3860446,
0.68931482
],
[
-1.08305524,
0.29267392,
-2.29018477
],
[
-0.26662195,
0.70805354,
-0.21826026
],
[
-1.11192026,
0.84653372,
-1.0074383
],
[
-0.57297338,
-2.59707099,
-0.05987947
],
[
2.51756834,
-1.70603429,
1.7872277
],
[
-0.87630119,
2.80393611,
1.60987988
],
[
2.49397511,
-3.50250767,
1.41699719
],
[
0.36887117,
1.5161148,
0.44759169
],
[
0.44203116,
-0.45481521,
-0.55217675
],
[
-0.50668672,
0.44135548,
0.69949356
],
[
-0.13655623,
-0.21038368,
-0.05985119
],
[
0.25988412,
-0.40249658,
-0.52095223
],
[
-1.47089473,
2.76205051,
-2.06704996
]
] |
[
[
1.349619623449098,
1.3436590135952375,
2.8560491368997556
],
[
1.3436590135952375,
-6.02892761295471,
-4.892514418893698
],
[
2.8560491368997556,
-4.892514418893698,
1.8477890546967435
]
] | false
| null | null | null | null | null | 4.527179
| 2.092934
| null |
CO_1053493118841877244434611
|
105349311884187724443461198110590803115728279571285407255548975560823565067772804538345920824884071861866509053978477850595005023959491223603056408153930
|
7219401689455541616090374980612350671783612926547761312364677114425364415099285696819930926714242183909852634228804212002112633374937986173421811534108790
|
[
[
6.80929,
0,
0
],
[
-1.4644698787336201,
6.98565508555797,
0
],
[
-0.7097844282073653,
-2.0474211838488463,
5.24917489119017
]
] |
[
[
2.67075,
0.541066,
2.32395
],
[
1.40344,
4.2148,
2.45041
],
[
3.09933,
-0.893472,
4.00903
],
[
2.32785,
5.60934,
0.911369
],
[
2.78584,
0.336618,
3.57804
],
[
2.02276,
4.36736,
1.3235
],
[
2.54661,
1.49547,
4.48334
],
[
2.25165,
3.27192,
0.356004
],
[
3.29623,
-0.561482,
1.42273
],
[
1.35415,
5.30332,
3.34189
],
[
2.09179,
2.24527,
3.97171
],
[
2.66109,
2.46382,
0.993305
],
[
3.56513,
1.83845,
4.84194
],
[
1.28622,
3.12919,
-0.00779355
],
[
6.01949,
1.09159,
2.78103
],
[
-1.97355,
3.86727,
2.93911
],
[
-1.05584,
2.445,
1.05003
],
[
5.80184,
2.79121,
4.65155
],
[
6.07616,
1.30888,
1.55938
],
[
-1.5468,
3.91414,
4.0686
],
[
6.45894,
-0.0264995,
0.701774
],
[
-1.58449,
5.21497,
4.8492
],
[
5.74288,
1.96836,
3.91703
],
[
-1.44681,
3.05477,
1.85362
],
[
4.14288,
6.45683,
0.230162
],
[
0.884049,
-1.48428,
5.19996
],
[
-1.43202,
6.36877,
1.53948
],
[
6.38999,
-1.13127,
4.1321
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5384203663382343868781465
|
5384203663382343868781465055323533093638727025882538861615033594804021325450291077964711636165209689168222902501650110700224811169783463940708843863833282
| 2025-04-16T20:11:56
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.21753
|
[
[
0.61917869,
-0.05647507,
1.59526726
],
[
-0.24123873,
-0.75486717,
-1.35684029
],
[
-0.82148859,
1.73067601,
2.97440083
],
[
-0.0275846,
0.58627345,
0.19796448
],
[
-1.65686809,
1.22802206,
-2.07136093
],
[
1.33785372,
0.44871501,
1.56410471
],
[
0.65088092,
-1.04024302,
-1.51306727
],
[
-7.26581272,
-0.72015701,
1.0633773
],
[
0.34398365,
-0.4751025,
0.28507271
],
[
0.73731861,
-1.61965753,
-2.24311763
],
[
0.86450008,
-0.00933722,
0.12401721
],
[
7.64119495,
1.42190517,
0.86935124
],
[
-0.95993741,
-1.09871764,
0.26235906
],
[
0.13846733,
0.18429443,
-1.11811585
],
[
-0.63510257,
-0.20463623,
0.60245495
],
[
0.37792685,
0.70770644,
-0.38700516
],
[
0.29745361,
-5.75733976,
-4.8355524
],
[
-0.59364866,
-1.00577351,
0.21888915
],
[
0.40681346,
0.02171503,
-2.43911675
],
[
0.12100079,
2.16676817,
0.22953583
],
[
-1.86919913,
0.88758345,
2.17852995
],
[
2.95982396,
-3.35071149,
1.66989536
],
[
-0.51203307,
0.56723519,
0.91254347
],
[
-0.526169,
5.09314258,
4.97280128
],
[
-0.61825952,
-0.55962729,
0.12190247
],
[
0.65065184,
0.1442518,
-0.85273008
],
[
0.26543385,
0.04598317,
-1.81168584
],
[
-1.68514021,
1.41837401,
-1.21387559
]
] |
[
[
11.380388465377061,
1.450143951634345,
-0.2954755666783625
],
[
1.450143951634345,
-0.15737809546571838,
2.057001599999856
],
[
-0.2954755666783625,
2.057001599999856,
0.19979546882248164
]
] | false
| null | null | null | null | null | 7.820834
| 2.648744
| null |
CO_1141560674038340856456968
|
11415606740383408564569680206626648206955843855599675283908046229786633205159067440794448044237479114614347159888026996987389691369629321340519623524723453
|
6174451739633355852937167162408362584850446308808428408965942628176083908911346730223319438509019534795496868120064015407376935242917659921955690876376265
|
[
[
6.92372,
0,
0
],
[
-1.4890811454014214,
7.10305307554505,
0
],
[
-0.7217131791433985,
-2.0818304726310393,
5.337393366276796
]
] |
[
[
2.12675,
0.612585,
2.38361
],
[
2.41668,
5.19056,
2.5314
],
[
3.01621,
-0.265129,
4.2689
],
[
1.00198,
5.47679,
0.785489
],
[
2.31837,
0.623823,
3.63957
],
[
1.9892,
4.85607,
1.39825
],
[
1.62667,
1.76025,
4.48949
],
[
2.66656,
3.735,
0.623543
],
[
2.24733,
-0.785347,
1.30196
],
[
2.05871,
6.25987,
3.74599
],
[
0.550161,
1.78313,
4.22066
],
[
3.58097,
3.95365,
0.536726
],
[
2.15054,
2.71743,
4.11823
],
[
2.4925,
2.83034,
1.26782
],
[
6.22486,
0.698672,
2.88518
],
[
-0.563991,
3.75943,
3.07043
],
[
-0.179721,
2.09107,
1.17215
],
[
5.05836,
2.4136,
4.21886
],
[
6.55491,
0.894809,
1.72029
],
[
-1.389,
3.5796,
3.96654
],
[
6.61329,
-0.310952,
0.745885
],
[
-1.88766,
4.90987,
4.73693
],
[
5.58394,
1.6814,
3.54254
],
[
-0.205587,
2.72906,
1.77937
],
[
4.04808,
6.73708,
0.57605
],
[
0.48895,
-1.6286,
5.01026
],
[
-1.58035,
6.01077,
1.54823
],
[
6.02904,
-1.69442,
3.98363
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1097598318194232875570600
|
10975983181942328755706006431003703964225320587347062938876795542764792336199866415000711723865456418638605142429903524680657856836637629999966931999283155
| 2025-04-16T15:45:01
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.08751
|
[
[
2.3996503,
2.83987089,
1.28610665
],
[
-3.72164956,
-3.9814892,
-0.39479715
],
[
-3.8062484,
-1.37779299,
-3.63777321
],
[
0.26481601,
0.9092612,
0.21988134
],
[
0.17099745,
0.92860696,
-2.54466315
],
[
-0.38282352,
-0.5537027,
0.49259604
],
[
-1.35536937,
1.02632743,
2.7487939
],
[
1.89093087,
1.40026316,
1.01776463
],
[
0.12209094,
-0.44659616,
1.67292129
],
[
1.2388639,
-0.30502937,
-1.21570005
],
[
0.78210031,
-2.28245938,
-2.47578841
],
[
-0.65713488,
-1.80823285,
-0.73357303
],
[
1.10422314,
0.95482117,
0.24796731
],
[
1.04430665,
1.19883592,
-1.88898609
],
[
1.80449292,
2.38531794,
-0.34519952
],
[
0.3442423,
-0.49261789,
-0.60539449
],
[
-2.198962,
-1.69598667,
-0.37000374
],
[
0.87175574,
0.98629303,
-0.22774506
],
[
0.48411911,
0.13643898,
0.92681747
],
[
0.22236554,
-1.46278161,
0.59272409
],
[
-0.41737376,
0.34872091,
-0.79863688
],
[
2.09970375,
0.3866195,
1.98296971
],
[
0.50105703,
0.53980203,
2.50460431
],
[
0.77848662,
1.83291056,
-0.83601559
],
[
-1.8244812,
-0.11696415,
0.62000273
],
[
-0.87950736,
-0.69564462,
1.33864562
],
[
0.99414646,
-0.16865517,
-0.86771422
],
[
-1.87479848,
-0.48613768,
1.29019548
]
] |
[
[
-0.5664966300314751,
0.9111401295584775,
4.716652918942692
],
[
0.9111401295584775,
-2.741725051314637,
2.333807931679407
],
[
4.716652918942692,
2.333807931679407,
-6.449163729531096
]
] | false
| null | null | null | null | null | 5.46432
| 2.312692
| null |
CO_1454386741904346989800981
|
145438674190434698980098169560381415024213803565839454529066209024023740233399097149858106423972948029609658018092668762382353767664860496587363312741763
|
161458293625968143278647333350016481536655869233928425383478825104741943804298152338778038834940290201125504554471566246758816375232220015607876150189841
|
[
[
5.27543,
0,
0
],
[
0,
8.46348,
0
],
[
-0.27726783040941977,
0,
4.823347267854561
]
] |
[
[
0.288031,
7.89661,
4.74538
],
[
4.99669,
0.765053,
-0.0184604
],
[
4.57989,
3.64622,
2.44504
],
[
0.302794,
4.72487,
2.53677
],
[
1.37207,
8.01395,
3.72562
],
[
3.95149,
0.542557,
1.13375
],
[
3.4618,
3.71921,
3.45761
],
[
1.23062,
4.68697,
1.34871
],
[
1.27231,
0.386776,
2.78679
],
[
3.96577,
8.15774,
2.04653
],
[
3.42795,
4.70448,
4.29357
],
[
1.16843,
3.83418,
0.489252
],
[
2.28266,
7.04548,
3.66301
],
[
2.91547,
1.35143,
1.09096
],
[
2.48951,
2.71127,
3.58529
],
[
2.16033,
5.65758,
1.289
],
[
5.20242,
6.98621,
4.4016
],
[
0.238153,
1.65267,
0.233692
],
[
-0.313201,
2.62346,
2.30693
],
[
5.17451,
5.79981,
2.50779
],
[
1.01807,
7.65154,
0.921567
],
[
3.97421,
0.820128,
3.85856
],
[
4.08612,
3.60538,
1.31752
],
[
0.701399,
4.35632,
3.5257
],
[
3.06677,
7.33364,
2.99279
],
[
2.29316,
1.13229,
1.80064
],
[
1.86763,
3.02957,
4.36217
],
[
2.86242,
5.51788,
0.463042
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1097735895600648267718111
|
1097735895600648267718111634997444965912205378426993011926248084258456979447675322694565829709645108593792149648868360907702114913996631989183379396686844
| 2025-04-16T18:57:08
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.065383
|
[
[
-1.23922231,
9.5604072,
4.91951052
],
[
-1.29211635,
-1.02791174,
0.71319857
],
[
-0.02304532,
0.97308243,
0.05204866
],
[
0.30517669,
-1.13195044,
0.13133997
],
[
-0.62233884,
0.10111278,
1.34386265
],
[
0.68845607,
1.62003574,
-0.81676008
],
[
-2.48800218,
-1.46288728,
0.89804836
],
[
-3.8868916,
0.01783061,
-0.31312166
],
[
1.79005488,
-9.52498201,
-5.8210147
],
[
1.25216653,
0.53897053,
-0.8237126
],
[
1.56424612,
-0.67883448,
-0.25486661
],
[
1.75526862,
-0.74673811,
1.26976085
],
[
0.58725587,
0.77866814,
-0.0219256
],
[
2.01792747,
0.94585161,
-0.93775701
],
[
0.27404396,
1.39179574,
-0.88187817
],
[
-0.81207912,
0.94868266,
0.80005047
],
[
-0.19780404,
0.14036172,
-0.47143122
],
[
-0.97205708,
3.84361297,
0.2711309
],
[
-1.16669403,
-0.08308472,
1.60349763
],
[
1.89702027,
-3.36636051,
0.73157862
],
[
3.30422387,
-1.43638897,
1.02478117
],
[
-1.12997866,
-0.0686148,
-1.46650483
],
[
0.87197325,
-0.75906064,
0.10942259
],
[
-0.13187579,
-0.51031069,
-0.1920242
],
[
0.29479791,
-0.17885192,
-0.66883391
],
[
-1.4870135,
-1.29167026,
-0.35381684
],
[
-2.50169023,
1.58920023,
-2.09481428
],
[
1.34819676,
-0.18196604,
1.250231
]
] |
[
[
-8.6120851022187,
0.5209420206892225,
2.484967506273471
],
[
0.5209420206892225,
-5.764680209039172,
5.0375834076506605
],
[
2.484967506273471,
5.0375834076506605,
-4.118898450785923
]
] | false
| null | null | null | null | null | 11.305476
| 2.662741
| null |
CO_1160490620328766659627583
|
1160490620328766659627583175991170015135117538232775355375764150649147685586356615757083175824406376879337876685420438068881079542888418577654583924463329
|
13287273575785030679942991575259699402717579252089803951287296446518498034369080440828453260647542118446556172736616035074596038753050071909533360235170461
|
[
[
6.97962,
0,
0
],
[
-1.501102605293597,
7.160396537265291,
0
],
[
-0.7275388191384583,
-2.0986349251681102,
5.3804765926366835
]
] |
[
[
2.32264,
0.533885,
2.23664
],
[
2.68975,
4.66587,
2.57755
],
[
2.67058,
-0.770383,
4.02288
],
[
1.49956,
5.47982,
0.851525
],
[
2.46083,
0.345347,
3.52507
],
[
2.27212,
4.61444,
1.29644
],
[
2.23649,
1.68234,
4.29699
],
[
2.86767,
3.50527,
0.440651
],
[
2.43001,
-0.172515,
1.80293
],
[
1.90048,
4.9778,
3.16852
],
[
1.21379,
2.15456,
4.03728
],
[
3.71922,
3.02525,
0.7813
],
[
3.03497,
2.33129,
4.01196
],
[
1.92903,
2.76329,
0.707421
],
[
5.43853,
0.681514,
2.80498
],
[
-0.889114,
4.47083,
2.93547
],
[
-0.0399117,
2.09087,
1.80924
],
[
5.26411,
2.84811,
4.23362
],
[
6.36899,
1.00513,
1.83183
],
[
-1.60942,
4.1257,
4.02271
],
[
6.56799,
-0.162357,
0.952024
],
[
-1.98013,
5.29606,
4.97423
],
[
5.17024,
1.57691,
3.24339
],
[
-0.549833,
3.64091,
2.51677
],
[
4.12384,
6.44407,
0.999882
],
[
0.423336,
-1.13834,
5.10865
],
[
-1.06192,
6.29823,
1.66698
],
[
5.68687,
-1.35979,
4.29025
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5398421376354128701194140
|
5398421376354128701194140383037098344968179315477281413706971367297301319369167084420849068072863078279007221641671826137085574539804477366755610629045695
| 2025-04-16T18:49:16
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.13102
|
[
[
-3.50596967,
-0.69570864,
2.29171921
],
[
2.51501369,
-0.41219119,
1.20907534
],
[
-0.4563679,
1.79364106,
1.26851567
],
[
0.27625614,
-0.49368824,
-0.58523266
],
[
0.44304289,
1.01778339,
-3.4763562
],
[
1.04225799,
-2.17079735,
3.48348279
],
[
4.00556579,
1.55210691,
-0.05623545
],
[
1.52077749,
1.51611634,
2.84215763
],
[
-0.11612083,
0.5894377,
0.88092841
],
[
-0.92315931,
3.41464508,
-2.92239691
],
[
-1.49871433,
-1.0607432,
-1.42384327
],
[
-0.19221137,
-0.72657911,
-0.67990894
],
[
-0.88497404,
-1.03532398,
2.4776828
],
[
3.04097546,
-1.43901098,
-4.61500797
],
[
-0.7056241,
-0.83487556,
-0.67829635
],
[
-1.02798579,
-1.97826099,
-2.491675
],
[
0.72788549,
0.40107964,
-0.18466647
],
[
-0.52021175,
-0.50561303,
-0.41096348
],
[
-0.09281429,
-0.20518516,
1.08947992
],
[
-0.10772643,
-1.12919345,
-0.05336918
],
[
0.51211998,
0.32864136,
-0.36371765
],
[
-0.99892846,
0.5440518,
-0.80331346
],
[
0.5265287,
0.92657785,
0.95348651
],
[
-1.983143,
-0.62835805,
-1.84729049
],
[
0.92258158,
0.52957726,
-1.30478238
],
[
-2.19676088,
-1.15125224,
2.66923057
],
[
-0.47177241,
0.71831456,
0.97900549
],
[
0.14947937,
1.13480848,
1.75229128
]
] |
[
[
-4.804463255345371,
0.829197791316685,
-1.363003241061242
],
[
0.829197791316685,
-8.272699225174472,
-4.452520095662263
],
[
-1.363003241061242,
-4.452520095662263,
-2.5578534813000613
]
] | false
| null | null | null | null | null | 5.711093
| 2.392727
| null |
CO_1121853664790470127472238
|
11218536647904701274722387375065889939952930422673674987336605833249901650573744578061828795855563896093031263349518336673629477244952323954581552614503237
|
4289617148961521899465537903846079507251548338156616746032778958995897189456090639623815321097644849179060735601582512438826930375122400502915368481098372
|
[
[
5.41808,
0,
0
],
[
0,
8.69233,
0
],
[
-0.2847652316038549,
0,
4.953771953306854
]
] |
[
[
0.236615,
8.16133,
5.15604
],
[
4.78569,
0.621457,
0.183168
],
[
4.73642,
3.77601,
2.17302
],
[
0.39474,
4.99897,
2.27978
],
[
1.23713,
8.27435,
4.13483
],
[
3.76426,
0.459382,
1.29221
],
[
3.71595,
3.89869,
3.42564
],
[
1.31053,
4.80703,
1.05272
],
[
1.13619,
0.453001,
3.24065
],
[
3.85366,
8.11262,
2.09431
],
[
3.89075,
4.86811,
4.21053
],
[
1.24032,
3.91236,
0.23532
],
[
2.15358,
7.34334,
3.93027
],
[
3.05593,
1.58629,
1.61374
],
[
2.97886,
2.86615,
3.67269
],
[
2.41365,
5.63775,
1.14301
],
[
5.03282,
7.23508,
4.96118
],
[
-0.12425,
1.60697,
0.361345
],
[
-0.106572,
2.85331,
2.03199
],
[
5.40045,
6.05217,
2.24983
],
[
0.817753,
7.95596,
1.24404
],
[
4.20173,
0.534391,
4.12092
],
[
4.14746,
3.70951,
1.21219
],
[
1.15443,
5.05906,
3.21097
],
[
2.69805,
7.60117,
3.17304
],
[
2.4177,
1.48605,
2.26908
],
[
2.21293,
3.01377,
4.25568
],
[
2.91773,
5.30637,
0.251271
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1099502587340610418581983
|
10995025873406104185819838516208091976987431653598376089522004882614272137343644874263339192851677045809001321558401100604942454439213706660884445477613665
| 2025-04-16T16:06:22
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.533802
|
[
[
0.33064888,
-1.04618432,
2.38181018
],
[
0.08793819,
0.33279678,
0.82374911
],
[
1.63255676,
-3.20938278,
-0.06729299
],
[
0.29451946,
1.94075321,
-0.95644276
],
[
0.96484102,
0.56553569,
-4.84161301
],
[
1.05254009,
-3.42915073,
-0.45713846
],
[
-2.95032527,
3.89964582,
2.67135019
],
[
0.01748145,
-2.90996562,
0.30660134
],
[
-0.88749424,
0.15673785,
0.39599914
],
[
-1.1349319,
2.23400049,
-0.09934669
],
[
2.60941897,
0.55652757,
-0.17225961
],
[
-0.66068326,
1.04817307,
0.0146427
],
[
-0.672652,
-1.20912419,
-0.6870489
],
[
-0.43944129,
1.23008435,
0.54175298
],
[
0.7672005,
1.46271296,
-2.33211382
],
[
-0.16424522,
-0.15770201,
2.7614625
],
[
-0.55945837,
-0.89320029,
-0.50625529
],
[
0.83792772,
0.16636458,
-1.13208003
],
[
0.20777015,
-3.96264044,
2.76092668
],
[
0.39289556,
-0.21095909,
-2.98939268
],
[
2.27072383,
1.28863147,
-2.32300492
],
[
1.69150832,
0.78457319,
0.99909507
],
[
-1.17131636,
-0.15547235,
1.0263732
],
[
-0.12156592,
2.03493918,
1.04144604
],
[
-0.70638026,
-0.10208569,
0.55058755
],
[
-2.87549585,
-1.1885947,
-0.45913363
],
[
-0.83189128,
0.26350089,
0.59671701
],
[
0.01791057,
0.50948511,
0.15060859
]
] |
[
[
-6.81714672028072,
-1.9179400975745582,
0.7620666736027587
],
[
-1.9179400975745582,
-0.7290486045693692,
-1.4173668904041188
],
[
0.7620666736027587,
-1.4173668904041188,
-10.977664426290973
]
] | false
| null | null | null | null | null | 5.572052
| 2.425701
| null |
CO_2912128755512252884300966
|
2912128755512252884300966650413320109314132664763012311485955882561731993002199403897046482455893733837615930729881563954394763401028908557604416187194225
|
12349186335882098343172876117372966814442683689909173210393084747449470274197428037448951237597022462274785167896993902564912593806485054573286104556114116
|
[
[
6.92372,
0,
0
],
[
-1.4890811454014214,
7.10305307554505,
0
],
[
-0.7217131791433985,
-2.0818304726310393,
5.337393366276796
]
] |
[
[
2.44412,
0.415157,
2.64747
],
[
1.7511,
4.41591,
2.79812
],
[
2.68604,
-0.783184,
4.60592
],
[
2.35937,
5.84467,
1.16762
],
[
2.32488,
0.244372,
3.92631
],
[
2.21808,
4.69715,
1.68816
],
[
1.70624,
1.30527,
4.63322
],
[
2.84371,
3.57366,
0.797965
],
[
3.57399,
-0.502236,
1.76898
],
[
1.58784,
5.40458,
4.02881
],
[
0.50535,
1.11176,
4.6201
],
[
3.96401,
3.53737,
0.852511
],
[
1.9585,
2.33025,
4.22867
],
[
2.68433,
2.52943,
1.20867
],
[
5.76972,
1.00809,
2.50415
],
[
-1.41949,
4.07634,
2.47937
],
[
-0.293462,
2.33285,
0.809636
],
[
5.49751,
2.76985,
4.34316
],
[
6.27277,
1.19647,
1.32767
],
[
-1.52965,
3.95457,
3.76983
],
[
6.664,
-0.118813,
0.64816
],
[
-1.75685,
5.16307,
4.59416
],
[
5.832,
2.15965,
3.50821
],
[
-0.831656,
2.94267,
1.35311
],
[
4.37646,
6.30184,
0.422412
],
[
0.859172,
-1.46032,
4.78897
],
[
-0.940448,
6.45312,
1.19147
],
[
6.10684,
-1.28565,
3.91584
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5451416753449937357045016
|
5451416753449937357045016097217575277014201888800797556176487593953850301384240819403561428845164720902344754721734176821084743567501601758287885322483739
| 2025-04-16T17:44:43
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.06994
|
[
[
0.40742384,
-0.34363321,
-0.28539076
],
[
-1.84786205,
-1.96076617,
-2.68068844
],
[
3.40051275,
-2.18946203,
1.82944009
],
[
2.21193065,
1.31975315,
1.80766746
],
[
-3.21176234,
2.23999605,
-0.85030116
],
[
-2.35519797,
3.87101297,
2.68179118
],
[
2.11113797,
0.21148797,
-0.75582234
],
[
3.5790371,
0.86492354,
-0.91585454
],
[
-0.38739751,
-1.49203718,
-0.9010329
],
[
-2.37385364,
0.86208478,
-0.26912775
],
[
0.42005414,
0.37213955,
-0.04253943
],
[
-0.60223049,
-0.90574625,
-0.65585318
],
[
-0.69343912,
-1.62550422,
-0.14181259
],
[
-0.9826562,
-1.98160908,
1.39343302
],
[
0.88445596,
1.92658823,
-2.49349534
],
[
-1.37847742,
-1.13405438,
2.50304083
],
[
0.26984021,
-1.50371616,
0.44877543
],
[
-0.52059742,
-0.90303013,
0.97196786
],
[
-0.42753399,
-2.18808263,
1.0621388
],
[
1.51133871,
4.40630657,
-3.27133405
],
[
4.16723374,
2.00134334,
2.72196417
],
[
-2.39570134,
-4.16582271,
1.22983778
],
[
0.16596709,
-0.94215128,
-0.25654168
],
[
-0.66037395,
1.16707995,
0.07715729
],
[
-1.5280658,
-0.88023267,
-1.03970129
],
[
2.15153927,
1.08640076,
0.93943825
],
[
-1.35487494,
1.46921863,
-2.09364495
],
[
-0.56044748,
0.41751234,
-1.01351228
]
] |
[
[
-3.8294763163306107,
2.707007481770632,
2.744252403697135
],
[
2.707007481770632,
-4.986629484434645,
-1.8920420338663428
],
[
2.744252403697135,
-1.8920420338663428,
-8.843573930686052
]
] | false
| null | null | null | null | null | 5.692215
| 2.742858
| null |
CO_7115010884074255001919861
|
7115010884074255001919861255748495896009007129425653809900026537327050094245747389176358331252810680028304236273888350227669044652856737038197264968986637
|
118634925713750271423429961827765103669357103436153384708537933475775940394504273590164375398087994358335332800160598946605059629132055910223448599867255
|
[
[
6.84403,
0,
0
],
[
-1.4719404599705908,
7.021290440417742,
0
],
[
-0.7134052990646251,
-2.057865830705721,
5.275952858743183
]
] |
[
[
2.14872,
0.680231,
2.32354
],
[
2.98071,
5.1585,
2.48894
],
[
3.2682,
-0.0983443,
4.06622
],
[
1.12763,
5.3755,
1.08604
],
[
2.4211,
0.645355,
3.54409
],
[
2.26879,
4.70274,
1.49485
],
[
1.47874,
1.60596,
4.47582
],
[
2.48634,
3.52844,
0.692079
],
[
2.57682,
-0.67061,
1.6337
],
[
2.58552,
6.34317,
3.51557
],
[
0.43927,
1.31311,
4.2409
],
[
3.59174,
3.44922,
0.915031
],
[
1.7418,
2.69342,
4.18699
],
[
1.9967,
2.68905,
1.03446
],
[
5.67527,
0.506848,
2.8068
],
[
-0.400424,
3.7613,
3.05554
],
[
-0.484377,
2.0038,
1.16754
],
[
4.64055,
2.68216,
3.91577
],
[
6.0995,
0.781276,
1.61637
],
[
-1.33059,
3.61795,
3.95012
],
[
6.373,
-0.452496,
0.678385
],
[
-1.74309,
4.91358,
4.71303
],
[
5.0124,
1.92098,
3.38915
],
[
-0.256898,
2.5392,
2.00102
],
[
3.98908,
6.07488,
0.615017
],
[
0.561358,
-1.58305,
5.00427
],
[
-1.3129,
5.86965,
1.48032
],
[
6.03421,
-1.48148,
4.04851
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1101316904316563174088113
|
11013169043165631740881135886169127813198019411910242786578179565932427393304762105827041667784820215679735148132792167717281879315245319282321736161590046
| 2025-04-16T16:09:58
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,897.354518
|
[
[
1.08663396,
4.40798987,
-1.12597108
],
[
-0.16550763,
2.18859222,
-0.40385387
],
[
7.13252951,
1.20594091,
2.80386875
],
[
-2.76264624,
-3.06346131,
0.04318298
],
[
-0.42261418,
-4.45805209,
-3.20340625
],
[
2.84024062,
1.59150651,
1.8338827
],
[
6.14613236,
1.46945311,
-0.76641554
],
[
-0.11272029,
0.75932444,
0.91430879
],
[
-0.74007715,
0.84925266,
1.22280761
],
[
-1.35984232,
1.53709192,
2.12930642
],
[
-5.08728072,
3.67649943,
-0.86560334
],
[
-0.58431169,
2.69231626,
1.54904087
],
[
-0.54272383,
-4.3380039,
0.52436203
],
[
1.81798016,
-2.02865026,
-1.56449449
],
[
-0.60618202,
-5.72341739,
-2.26462774
],
[
3.11943501,
-2.84666555,
-3.13499148
],
[
-2.98287673,
-2.30620198,
-0.04640226
],
[
1.31930346,
1.91828844,
1.65285743
],
[
-1.87649026,
7.37972498,
3.09515042
],
[
-2.36777864,
-0.62146466,
0.47295692
],
[
-3.13589394,
3.94998469,
1.03604106
],
[
-1.21558126,
-2.50435055,
-0.65749097
],
[
2.20669382,
2.2885187,
-1.37783439
],
[
-0.45433904,
-2.90087188,
1.76193112
],
[
-2.0365127,
-2.70130535,
-2.8298765
],
[
0.56449131,
-1.04002344,
0.18629835
],
[
-0.40152522,
-0.61899229,
-0.49189618
],
[
0.62146312,
-0.76302349,
-0.49313237
]
] |
[
[
3.498538662309559,
4.610245819739467,
2.347799485392899
],
[
4.610245819739467,
13.363058623319905,
-5.303181731953075
],
[
2.347799485392899,
-5.303181731953075,
-2.9530309200850695
]
] | false
| null | null | null | null | null | 8.219581
| 3.876193
| null |
CO_1107669711240480311552528
|
11076697112404803115525282911421125453226254316207852895356667866891071084731601167760308042269942714977105640442163098497953016701663716621980883592641348
|
2754483904095040943898126085499177147724445146594723290140236662643962203470557355056060654770261419189402642316400390632078422124101533683283497634285963
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.483,
4.06788,
0.613676
],
[
-0.783502,
5.72312,
2.18776
],
[
3.54497,
0.5142,
5.40151
],
[
-1.86211,
3.7699,
1.967
],
[
4.74875,
-0.18507,
5.54729
],
[
-1.47235,
4.82688,
1.91224
],
[
3.72214,
-1.89966,
3.6631
],
[
5.08713,
0.393282,
-0.219313
],
[
3.16389,
3.72086,
-0.0183951
],
[
0.781983,
10.2173,
7.98275
],
[
2.81994,
-1.54698,
3.69312
],
[
5.77738,
-0.556461,
-0.274677
],
[
3.44492,
-2.73887,
3.15632
],
[
4.22567,
0.559358,
0.645913
],
[
7.18536,
3.51558,
0.782761
],
[
-3.23018,
3.01467,
4.4924
],
[
1.85706,
2.01591,
3.51207
],
[
3.97479,
1.3789,
2.70981
],
[
7.15532,
2.22761,
0.3998
],
[
-3.22054,
2.18676,
3.56056
],
[
8.54033,
1.5239,
0.505712
],
[
-0.381103,
5.24391,
5.65607
],
[
8.80054,
3.28151,
-1.45397
],
[
2.4622,
5.01433,
0.101251
],
[
9.09891,
9.20019,
-0.47737
],
[
2.01361,
-2.25431,
5.91272
],
[
0.838499,
9.29715,
1.03795
],
[
7.03561,
-2.31158,
5.41959
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1102979666482065691729125
|
11029796664820656917291259000663866001381819435004158546634935886463628754406092372549013938191909000910242262215766762282131866908748225697070346965496607
| 2025-04-16T21:21:56
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.464012
|
[
[
-2.19734554,
2.93531028,
-3.43845119
],
[
-0.71712928,
-1.10971194,
1.24821294
],
[
-3.31042871,
-0.45096832,
-0.3479902
],
[
2.84001539,
0.46991582,
3.17155284
],
[
1.3114148,
-0.30936502,
-2.34875015
],
[
-2.0150828,
-3.27588696,
2.30070419
],
[
-0.02849478,
1.34632756,
0.59594568
],
[
4.28413258,
-2.90718394,
-4.44932474
],
[
-0.12413008,
-1.55947055,
1.90066584
],
[
1.09916295,
1.64729767,
-1.76479379
],
[
0.5834424,
-0.68702525,
-0.60487873
],
[
-1.7559677,
2.94033447,
2.89013341
],
[
-0.54978434,
1.43957868,
0.23987836
],
[
1.50582241,
1.35548147,
-2.85754672
],
[
-1.13926832,
-1.24534128,
1.63507027
],
[
-0.67816188,
-0.45553589,
0.62189764
],
[
1.25156592,
0.7216192,
1.88030347
],
[
0.61140548,
0.25835457,
0.25085826
],
[
1.04078038,
-2.44140503,
0.27521099
],
[
-1.60860512,
3.54282079,
-0.2958459
],
[
0.08969065,
-1.05687035,
0.70796175
],
[
-0.04972078,
-0.00617348,
0.22290213
],
[
-0.20323061,
0.41971012,
0.43617933
],
[
-0.10452747,
-1.030199,
-2.19145386
],
[
-0.03421163,
0.13306827,
0.21278329
],
[
-0.5867185,
-0.79703894,
1.57353346
],
[
1.55207554,
1.05199451,
-2.11875846
],
[
-1.06670071,
-0.92963772,
0.2540004
]
] |
[
[
5.6293748890038735,
-1.3485190285566007,
0.910744669432801
],
[
-1.3485190285566007,
1.0406533207175057,
0.4514177334596362
],
[
0.910744669432801,
0.4514177334596362,
-4.842606968970631
]
] | false
| null | null | null | null | null | 6.826566
| 2.488982
| null |
CO_2224155760169268235012612
|
2224155760169268235012612676586254486301072778452761915051928379162215238784348020700560112054280135661867046209067990379271604238188290526282386077701583
|
9217270015740512008095807155888709512717766991374031126256177725943570891612787935189764036841817795357632591082945407494314143893582088889035075593454886
|
[
[
5.27543,
0,
0
],
[
0,
8.46348,
0
],
[
-0.27726783040941977,
0,
4.823347267854561
]
] |
[
[
0.232104,
7.68709,
4.84817
],
[
4.84659,
0.516598,
-0.180283
],
[
4.56404,
3.72988,
2.31934
],
[
0.288146,
4.71747,
2.46252
],
[
1.25875,
7.96501,
3.8008
],
[
3.93001,
0.556871,
1.00327
],
[
3.5859,
3.74917,
3.46732
],
[
1.25307,
4.77632,
1.42391
],
[
1.26349,
0.4398,
2.96149
],
[
3.83738,
8.0352,
1.82179
],
[
3.6046,
4.68589,
4.2913
],
[
1.46548,
3.76265,
0.596185
],
[
2.14739,
6.92171,
3.6757
],
[
3.00564,
1.49433,
1.1172
],
[
2.65094,
2.83054,
3.46488
],
[
2.10342,
5.8294,
1.3199
],
[
4.86435,
6.84035,
4.36046
],
[
0.0454239,
1.46983,
-0.363374
],
[
-0.382335,
2.82347,
1.94763
],
[
5.11485,
5.59967,
2.66725
],
[
0.894354,
7.7921,
1.01445
],
[
3.96156,
0.372206,
3.73578
],
[
3.97515,
3.93615,
1.39536
],
[
0.759252,
4.78865,
3.57578
],
[
2.67475,
7.09297,
2.84693
],
[
2.43377,
1.51639,
1.87888
],
[
2.07688,
2.7806,
4.39291
],
[
2.80695,
5.80398,
0.595371
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5489785526003849983261149
|
5489785526003849983261149447515474998449499219041715917532783088128093492101411381988672810625285487095033350764470142610360488065987021422860932943654705
| 2025-04-16T16:32:22
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.694424
|
[
[
2.36618892,
1.80663928,
-0.50748967
],
[
1.49548811,
0.30880632,
1.11543779
],
[
0.23184494,
0.47908874,
0.34339718
],
[
1.43566572,
-2.33909746,
0.99467508
],
[
-0.31033047,
-1.24146765,
0.51933912
],
[
-1.81346839,
-1.02077667,
-0.67232856
],
[
-1.14444395,
1.00017262,
-0.19247697
],
[
-3.89586089,
-3.59607272,
-2.07742308
],
[
0.18859332,
-1.777801,
0.75235392
],
[
0.63335653,
1.21681514,
0.11929383
],
[
1.06941965,
-1.54012968,
-1.27789557
],
[
-0.15837924,
1.02316369,
2.48826983
],
[
-1.06063496,
1.42350157,
-0.30979439
],
[
0.65868525,
1.07667916,
0.013144
],
[
-0.49973959,
1.16664672,
1.67275211
],
[
2.78340379,
2.67918177,
-0.39159741
],
[
0.36034487,
-1.41338324,
0.02528578
],
[
-2.19767876,
-0.85427994,
-0.55880608
],
[
-1.01142377,
1.3129878,
-0.62403191
],
[
0.44659359,
0.44985889,
0.35721147
],
[
-1.93822324,
0.03125306,
-1.92151878
],
[
0.57090004,
-0.36794351,
1.06608236
],
[
0.52258925,
-0.5465432,
1.26272554
],
[
-1.58677774,
0.993271,
-1.44599153
],
[
-0.07408019,
0.46753343,
0.45609459
],
[
1.13039338,
-0.40147714,
0.0368668
],
[
0.87482846,
-0.73934876,
-1.49931906
],
[
0.9227451,
0.40272207,
0.25574336
]
] |
[
[
-14.00141314187274,
6.443898094706137,
3.81790811956824
],
[
6.443898094706137,
-6.729310772843248,
-0.5626085645242981
],
[
3.81790811956824,
-0.5626085645242981,
-17.433132049194487
]
] | false
| null | null | null | null | null | 5.694309
| 1.985009
| null |
CO_1301552016626590438990249
|
13015520166265904389902498542348742337077512214857426720956277802658393841804055851851724177979289180407530939996364385269746581863867518309942282105587347
|
1852306676380660764635648520205342840522671665210422487846941781713219342083993993122672205625081973527213118574600118759189689869590716732124475464269608
|
[
[
5.64038,
0,
0
],
[
0,
9.04897,
0
],
[
-0.2964486435386614,
0,
5.15701642256878
]
] |
[
[
0.203732,
8.76298,
5.03691
],
[
5.26303,
0.953758,
0.201559
],
[
5.01182,
3.69225,
2.75324
],
[
0.424844,
4.83645,
2.60744
],
[
1.24628,
9.10138,
3.82851
],
[
4.1898,
0.454537,
1.21225
],
[
3.9631,
3.99201,
3.89014
],
[
1.45697,
4.63133,
1.47415
],
[
1.2252,
1.06609,
3.10339
],
[
4.20416,
8.39766,
1.78946
],
[
3.79865,
5.04489,
4.58612
],
[
1.39784,
3.75981,
0.499102
],
[
2.12044,
8.02648,
3.70954
],
[
3.01486,
1.12772,
1.1177
],
[
3.03983,
3.02772,
3.94933
],
[
2.33652,
5.50148,
1.42706
],
[
5.10908,
8.08466,
4.63656
],
[
0.416308,
1.7367,
0.608134
],
[
-0.093921,
2.69925,
3.00799
],
[
5.52786,
5.76866,
2.42134
],
[
1.21303,
8.46038,
0.786481
],
[
4.42993,
1.3573,
4.4463
],
[
4.43326,
3.67635,
1.76796
],
[
1.12921,
4.75672,
3.55313
],
[
2.71067,
8.04048,
2.8892
],
[
2.26831,
1.06175,
1.82845
],
[
2.33049,
3.35382,
4.76218
],
[
2.80359,
5.33012,
0.538007
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1101152349277927222545723
|
11011523492779272225457233127844117600927059988834185299380477297847613132632248686995446582486611855530090295347502877654091502011381358395011414258791732
| 2025-04-16T21:43:16
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.425578
|
[
[
0.13191744,
3.69461775,
1.57661056
],
[
-0.74774393,
0.95315329,
-2.13379736
],
[
1.4746416,
-0.10631181,
-1.12429293
],
[
-3.28693268,
-0.79454754,
-1.48873871
],
[
2.19044624,
-1.61530568,
0.95228375
],
[
-1.5321914,
2.09753888,
-0.09815241
],
[
-0.32646672,
0.21430436,
-0.73370544
],
[
1.63726291,
-1.37877567,
-3.55690658
],
[
-1.27595207,
1.39147847,
-0.56629674
],
[
0.4738622,
0.13894118,
-0.96616231
],
[
-0.21154505,
1.48738939,
1.34984483
],
[
-1.33032887,
1.20335258,
2.47642013
],
[
0.04181258,
0.55410919,
-2.66482087
],
[
1.45652869,
-1.60926435,
-0.52310168
],
[
-0.66471501,
-1.91315652,
-0.87640095
],
[
-0.15935626,
0.30762772,
0.12746172
],
[
-0.9338641,
-3.01286532,
-0.17346854
],
[
-1.98065752,
-1.43616246,
0.83146782
],
[
-0.36140751,
-0.54706977,
-0.07641553
],
[
0.34144648,
2.12651137,
-0.4545203
],
[
-0.63522855,
-0.25607451,
-1.92823862
],
[
2.20825525,
0.52590752,
2.68674544
],
[
-0.37178706,
-0.48288704,
0.08911318
],
[
2.7589531,
-1.18330568,
3.25370296
],
[
-0.86237069,
-0.56290442,
2.98071083
],
[
1.2435559,
-0.88096312,
0.1081139
],
[
1.70022051,
1.52582714,
-0.00706488
],
[
-0.97835551,
-0.4411647,
0.93960897
]
] |
[
[
-8.986010680892521,
-0.8373376818023567,
6.317626055102815
],
[
-0.8373376818023567,
4.977757239632428,
0.7707191044064668
],
[
6.317626055102815,
0.7707191044064668,
-5.9502599450258025
]
] | false
| null | null | null | null | null | 4.427033
| 2.348497
| null |
CO_1194718273366260550108716
|
11947182733662605501087161224436058389153967713381652046648771345863596070978103485819700340200199269964945651207910100288766399669040401964047788403856110
|
8857655611617287800412353406623872808856530197730709278701956899114624150345712473547768755816511569275710890632376982614723678947259968810687885631605754
|
[
[
5.41808,
0,
0
],
[
0,
8.69233,
0
],
[
-0.2847652316038549,
0,
4.953771953306854
]
] |
[
[
0.280285,
8.02878,
5.06955
],
[
4.87707,
0.419491,
0.0413233
],
[
4.63024,
3.86255,
2.36049
],
[
0.444556,
4.85146,
2.42094
],
[
1.20217,
8.23785,
3.90904
],
[
3.87714,
0.389796,
1.202
],
[
3.78247,
3.92462,
3.60241
],
[
1.38669,
4.83762,
1.30037
],
[
1.41256,
0.582119,
3.31294
],
[
3.80816,
8.21089,
2.0629
],
[
3.78974,
4.95708,
4.23742
],
[
1.43319,
3.94688,
0.378739
],
[
2.04672,
7.20421,
3.71141
],
[
2.92598,
1.48736,
1.14816
],
[
3.02974,
2.8832,
3.81567
],
[
2.34938,
5.77196,
1.22223
],
[
5.25732,
7.11572,
5.13985
],
[
0.0848393,
1.40609,
-0.205647
],
[
-0.372472,
2.88147,
2.16519
],
[
5.33794,
5.66427,
2.85755
],
[
1.12009,
8.18015,
1.14073
],
[
3.83104,
0.246274,
3.97817
],
[
4.05494,
4.19096,
1.49192
],
[
0.838545,
4.47673,
3.25993
],
[
2.5776,
7.45677,
2.73694
],
[
2.15529,
1.49574,
1.78604
],
[
2.18916,
2.72045,
4.37138
],
[
2.95309,
5.63265,
0.37679
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_1044488338230445705425997
|
10444883382304457054259977160440989254669406779549515190561414298579418371289329486332496517738598318018250762024919521438714496512250325707751032581460155
| 2025-04-16T17:23:25
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.149528
|
[
[
0.89219936,
-1.05540919,
-0.85070533
],
[
-1.12220982,
0.0606634,
2.16447989
],
[
1.31837118,
-7.73352896,
3.87965394
],
[
-0.63641846,
0.50138947,
-0.01159954
],
[
-2.2952753,
8.51601236,
-5.34764049
],
[
0.61441778,
-0.40228961,
-3.29238008
],
[
-0.48217613,
-0.48271837,
4.23259892
],
[
-0.44853554,
0.76471039,
0.40759662
],
[
0.11552871,
0.82907001,
1.19291415
],
[
1.39100718,
-0.3450612,
-0.40763596
],
[
1.34389478,
-0.60550453,
-0.04975909
],
[
-1.35023564,
-0.2255388,
-0.07400538
],
[
0.59342754,
-0.03050975,
-1.47518127
],
[
0.88281868,
0.1409631,
-0.13791608
],
[
0.1941253,
0.23676989,
-0.90679603
],
[
-0.43463975,
0.87492179,
1.4102051
],
[
-2.63100931,
-2.2241164,
0.11766812
],
[
-0.26765837,
0.31489443,
0.49988383
],
[
0.94794064,
2.16293054,
0.86606768
],
[
0.72258645,
-0.68855608,
-3.02599415
],
[
0.02444066,
-2.75707311,
0.14481667
],
[
2.33266713,
-1.84881875,
3.02640424
],
[
1.18348488,
-0.42283658,
-0.49498897
],
[
-1.44419201,
-0.62775461,
1.89305383
],
[
0.34550189,
0.18434508,
0.63674345
],
[
-0.50322987,
-0.82044267,
-0.96096096
],
[
-0.19149943,
2.71319079,
-0.42597822
],
[
-1.09533227,
2.97029786,
-3.01054464
]
] |
[
[
-7.1350792492961235,
-1.0628225877883504,
3.491771103236489
],
[
-1.0628225877883504,
1.0829969596014164,
-9.81185158212977
],
[
3.491771103236489,
-9.81185158212977,
-4.620160399417305
]
] | false
| null | null | null | null | null | 10.314457
| 2.620756
| null |
CO_2074545204401671958357848
|
2074545204401671958357848934816480311653038870299604276475092906684322684905754587972146375831397224204229946464993273583020591864380243832196472394690349
|
2357454625823085629939349162233723603673696026721510837801631983242625106515703584367868008142401504103033938532128071354697620518190683678405943973302985
|
[
[
6.80929,
0,
0
],
[
-1.4644698787336201,
6.98565508555797,
0
],
[
-0.7097844282073653,
-2.0474211838488463,
5.24917489119017
]
] |
[
[
2.29599,
0.672335,
2.28566
],
[
2.17654,
4.35548,
2.79426
],
[
2.37104,
-0.691568,
3.98932
],
[
1.93068,
5.59809,
0.971464
],
[
2.29377,
0.375225,
3.60973
],
[
2.29546,
4.56148,
1.53992
],
[
1.79135,
1.61065,
4.32556
],
[
2.85279,
3.39892,
0.637154
],
[
2.56869,
-0.154867,
1.68786
],
[
1.45596,
5.02062,
3.21183
],
[
0.656652,
1.73737,
4.23467
],
[
3.98949,
3.34909,
0.772015
],
[
2.16542,
2.62174,
4.25839
],
[
2.30502,
2.51361,
1.0222
],
[
5.3765,
0.890891,
2.63009
],
[
-0.716006,
4.13069,
2.72545
],
[
0.15861,
2.09767,
1.41173
],
[
5.14475,
2.74016,
4.26394
],
[
6.19576,
1.04631,
1.59783
],
[
-1.34695,
3.89955,
3.94814
],
[
6.20547,
-0.0997095,
0.619839
],
[
-1.74292,
5.08299,
4.77575
],
[
5.14204,
1.74377,
3.27284
],
[
-0.206604,
3.40817,
2.04028
],
[
3.7427,
6.81094,
0.119168
],
[
0.597915,
-1.40935,
5.31153
],
[
-1.93097,
5.76802,
1.08045
],
[
6.1135,
-1.13963,
4.28613
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1043489813638705636609696
|
1043489813638705636609696505861850380966623515087747539134814334803128559760593217930665442087149514086952737338926763580752392228327016409916296093251913
| 2025-04-16T18:48:00
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.362737
|
[
[
-0.90788232,
-0.67966263,
1.83507826
],
[
1.12059619,
-2.34111732,
3.98463906
],
[
-0.7140005,
1.10669269,
-0.82386892
],
[
-2.62206443,
2.20452972,
-1.2361195
],
[
1.29072332,
1.5386806,
-0.24481051
],
[
0.00706488,
0.98284209,
-0.38606465
],
[
-2.94116314,
1.3853541,
3.46380742
],
[
3.73458839,
1.89154459,
-2.31561145
],
[
-0.4141298,
-0.71412263,
0.89135038
],
[
-0.32196394,
-0.48641845,
-0.1597139
],
[
0.9366792,
-0.88357433,
-1.83111645
],
[
-0.99855899,
0.40961134,
0.6130173
],
[
-0.62999122,
0.56456793,
0.39697513
],
[
0.36037418,
-0.81083368,
0.12067786
],
[
2.48179039,
-0.05888651,
-3.0467895
],
[
-1.00678858,
-2.80576597,
-1.52190364
],
[
1.40554498,
0.59852013,
1.16070079
],
[
-0.14385173,
-0.20539522,
-0.16024766
],
[
-0.01602878,
-0.97688021,
-0.30833426
],
[
1.12314107,
-1.80725943,
-0.39198642
],
[
-1.629293,
1.12257029,
-2.94723583
],
[
-1.44762649,
0.83425901,
-2.21644551
],
[
1.14217855,
-0.89156301,
1.52923874
],
[
0.70281234,
-0.35069526,
1.67407418
],
[
0.52300166,
-0.92153514,
-0.5778883
],
[
0.80782215,
-0.08484901,
-1.45456411
],
[
-0.56550947,
0.97213961,
1.32791614
],
[
-1.27746568,
0.40724721,
2.62522561
]
] |
[
[
-10.336412955931921,
-0.49609197494429363,
6.081011208077943
],
[
-0.49609197494429363,
-8.929655548997287,
-0.054045426230880836
],
[
6.081011208077943,
-0.054045426230880836,
-8.039707530395448
]
] | false
| null | null | null | null | null | 4.784051
| 2.227671
| null |
CO_4694169992927925373416119
|
4694169992927925373416119739663228793877054512763576658150422370653538364079978689869600934358968571188737510395389644224101074088960641253153642141625602
|
7632276311923275233222672497364965925791744986464522833543026430348192842596682790340153516120237644906737588371441631553670267303471813383432708474031960
|
[
[
5.50913,
0,
0
],
[
0,
8.83841,
0
],
[
-0.28955039167421626,
0,
5.037014530411969
]
] |
[
[
0.158562,
8.27061,
4.62712
],
[
5.12832,
0.774187,
-0.117714
],
[
4.73086,
3.81795,
2.60033
],
[
0.311225,
4.89314,
2.59585
],
[
1.21978,
8.52406,
3.62471
],
[
4.1311,
0.535877,
1.13927
],
[
3.79445,
3.86722,
3.7371
],
[
1.19967,
4.67143,
1.4452
],
[
1.28786,
0.74598,
2.93642
],
[
4.37937,
8.53089,
1.99905
],
[
3.6438,
4.88527,
4.50185
],
[
1.33173,
3.64638,
0.769214
],
[
2.25725,
7.68482,
3.58273
],
[
3.09167,
1.37878,
1.28655
],
[
2.96493,
2.82083,
3.99511
],
[
2.13541,
5.76718,
1.18295
],
[
4.89073,
7.5567,
4.12954
],
[
0.279511,
1.60079,
0.204289
],
[
-0.307103,
2.86114,
2.52349
],
[
5.27678,
5.95066,
2.55417
],
[
0.985254,
7.77447,
0.625575
],
[
4.30868,
1.03296,
4.09034
],
[
4.0621,
4.06745,
1.65705
],
[
0.957457,
5.05742,
3.40957
],
[
2.94713,
8.23329,
3.10974
],
[
2.41631,
1.1355,
2.16825
],
[
2.21545,
2.95982,
4.57838
],
[
2.77936,
5.42269,
0.24451
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1046334544400870602144328
|
10463345444008706021443280370727644048165035202898806916340259844071514385028504989066554931705192011588943789392101752203283623087749768510659658024099161
| 2025-04-16T18:52:13
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,902.859839
|
[
[
0.38567359,
2.54800301,
9.03114207
],
[
2.04490067,
5.95198315,
-3.31669475
],
[
-2.44992799,
2.26805939,
-2.24793253
],
[
2.63557044,
-0.98356663,
0.60218344
],
[
1.47566156,
-3.66141965,
-0.27893909
],
[
-0.98738549,
-1.05293527,
2.20583327
],
[
-1.10542976,
-1.77572149,
-1.53220836
],
[
2.67805486,
5.13906044,
-0.15628328
],
[
2.16447629,
-1.6024301,
-5.43589107
],
[
-0.75666489,
-5.50181392,
1.69232979
],
[
-0.53339098,
-0.0336537,
-0.70055105
],
[
-1.50712981,
-0.91187884,
-0.15986354
],
[
0.38003824,
0.27007572,
1.01469884
],
[
-0.66604941,
-0.80925914,
1.02654057
],
[
0.04755026,
0.60646124,
2.39134538
],
[
-1.4857318,
-2.01038102,
-2.38955923
],
[
-4.95316833,
6.88856439,
-1.77510083
],
[
-2.6054857,
0.176396,
0.14230624
],
[
6.51036834,
-5.28496366,
1.20233262
],
[
-0.69398574,
-2.71118765,
1.05917766
],
[
-3.48024243,
0.85644121,
-0.96580621
],
[
-2.50595929,
-0.42690304,
-2.17192632
],
[
-0.76861924,
-0.78529979,
-3.47306673
],
[
2.16479202,
3.26715112,
-0.59555153
],
[
2.69168376,
-0.31876626,
3.0432136
],
[
1.17273535,
-0.01069296,
0.27765559
],
[
-0.81146154,
-0.05404821,
0.8948859
],
[
0.959127,
-0.03727407,
0.61572982
]
] |
[
[
6.580187140582903,
-1.0726751379431554,
-0.5542076501823798
],
[
-1.0726751379431554,
12.238184037629408,
-0.6856468001407805
],
[
-0.5542076501823798,
-0.6856468001407805,
12.175403620744087
]
] | false
| null | null | null | null | null | 9.391623
| 3.802211
| null |
CO_8157003883220229142176907
|
815700388322022914217690785809940334274176999197718935144596910499899712305711342817820767074699342031558271458118224218165548612349004358308054406816201
|
12023187463714865428479278308677608563801825388183392500968299849468033987255192862032106724495144803116936165651730833959818946997163983368939002853263546
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
0.996063,
-0.627696,
2.84188
],
[
1.65721,
5.20709,
2.00681
],
[
3.2935,
-0.431911,
4.58563
],
[
1.78513,
6.23418,
0.0263313
],
[
2.56386,
0.357974,
4.06652
],
[
2.14044,
5.27998,
0.697032
],
[
2.29933,
1.79773,
4.19684
],
[
3.07269,
4.07017,
0.379485
],
[
1.23613,
-0.858542,
2.03292
],
[
1.44284,
4.42887,
2.35919
],
[
1.25042,
1.94099,
3.96619
],
[
4.13087,
4.51565,
0.661272
],
[
2.83183,
2.27374,
3.33998
],
[
3.01579,
3.15799,
0.906711
],
[
5.74093,
-0.043353,
2.32815
],
[
-0.552442,
3.5798,
3.41869
],
[
-1.45231,
1.752,
1.16954
],
[
5.93787,
2.86627,
5.38742
],
[
6.1267,
0.935458,
1.45465
],
[
-1.24498,
3.70151,
4.53073
],
[
7.48818,
0.721259,
0.53177
],
[
-2.23519,
4.82032,
4.72615
],
[
6.32163,
0.0425224,
3.24566
],
[
0.0368627,
4.27341,
3.52019
],
[
6.58539,
6.92263,
0.606485
],
[
-1.1772,
-1.77316,
3.79037
],
[
-0.280265,
8.56868,
0.0102704
],
[
5.11136,
-2.66509,
5.00907
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1103111662874857762922519
|
11031116628748577629225194644384956694952881462545307954474019375497637968049284854664109483154898019545958596233513690144099285758408027175771375958623516
| 2025-04-16T16:44:56
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,905.702847
|
[
[
1.30488188,
6.06992432,
-1.88669086
],
[
-1.40667369,
-1.52882659,
0.4310654
],
[
-1.66810587,
0.68326938,
-1.18151542
],
[
0.77718153,
-0.44448322,
0.6258034
],
[
-2.96078941,
-6.01953171,
1.11464357
],
[
0.18758879,
2.3787444,
-0.83423973
],
[
-0.87012977,
-1.37747212,
0.84897575
],
[
-0.38107877,
-3.90725963,
-3.43027199
],
[
-1.65048044,
1.71984883,
0.67100418
],
[
0.3425842,
0.05533222,
0.19961975
],
[
0.40362709,
1.11329194,
1.50642893
],
[
-0.10811956,
2.09532208,
0.16874465
],
[
0.26793219,
-0.67190947,
-1.82597501
],
[
0.4643666,
1.77004449,
2.95104826
],
[
3.26918846,
-2.81134449,
-0.95790495
],
[
0.69109916,
1.14472523,
-0.12385754
],
[
-0.1647525,
-0.82070698,
-0.06251023
],
[
2.96948462,
-2.89742506,
-2.2991605
],
[
2.25359539,
0.04155701,
0.83382192
],
[
-0.10440868,
0.71520969,
2.58625307
],
[
3.71846319,
2.95187127,
0.81216114
],
[
-0.36148516,
0.67873781,
3.69053149
],
[
-1.46303975,
0.05658563,
-1.39365825
],
[
-0.4826145,
0.37852823,
0.45703407
],
[
-1.52195249,
-2.28728637,
-0.48836863
],
[
-1.20106224,
1.11692311,
-0.54866154
],
[
-2.26626502,
0.73168327,
-2.24297262
],
[
-0.03903553,
-0.9353538,
0.37865242
]
] |
[
[
14.43949588362323,
3.1987445367336003,
1.0312917919812976
],
[
3.1987445367336003,
15.012984410901474,
0.968041109800958
],
[
1.0312917919812976,
0.968041109800958,
5.151286041661256
]
] | false
| null | null | null | null | null | 6.800255
| 2.756288
| null |
CO_3012812741596604739591963
|
3012812741596604739591963332215388639142782318801990261928830132454756035214959591679856619592796534704920048410085336634512743697450914013954836475181990
|
701277650266544935915665569097014878053663379686404154845503292344616443145961493177384189919041328783833188842178161639133546654946481583913272515386507
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.661,
-4.27036,
6.98977
],
[
3.27321,
7.79822,
2.55417
],
[
-1.58093,
-1.02459,
5.19488
],
[
1.34283,
7.424,
1.32714
],
[
2.28244,
-5.24607,
7.26695
],
[
2.30624,
7.43073,
1.99664
],
[
2.61172,
1.45956,
4.7158
],
[
3.42284,
4.76902,
-1.0322
],
[
5.6178,
-0.80867,
7.4824
],
[
4.90038,
7.61871,
4.08846
],
[
2.41078,
0.57953,
4.00331
],
[
3.48222,
5.49076,
-0.284648
],
[
2.44224,
1.34978,
5.84379
],
[
3.30384,
4.6432,
-2.23173
],
[
7.05803,
0.826151,
1.80059
],
[
-3.08001,
4.77917,
2.99159
],
[
0.556427,
3.52923,
-0.968444
],
[
5.12091,
3.42734,
1.92405
],
[
6.76662,
0.398356,
0.551975
],
[
-2.00951,
4.24956,
2.84274
],
[
7.56557,
-0.867155,
0.065162
],
[
-0.848751,
4.27359,
3.79041
],
[
4.64663,
3.44804,
1.10967
],
[
-0.961655,
1.82232,
4.70331
],
[
5.35733,
5.47472,
0.229434
],
[
1.43987,
-3.57159,
3.74397
],
[
0.0953851,
5.92122,
0.871037
],
[
7.90682,
-1.72042,
3.70283
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5548198890782036261398186
|
554819889078203626139818684738321632664523820365635530954920747144918601353951853273239140066741680312558919730792189901376499752652501722011870080605219
| 2025-04-16T21:28:46
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.225262
|
[
[
-1.66694399,
-0.52883524,
-3.20233101
],
[
2.60117524,
1.39869247,
3.2369247
],
[
1.90138292,
-0.0856188,
-2.58995674
],
[
-1.05326103,
2.44297392,
0.1649209
],
[
-1.17961563,
-2.72792939,
1.58098812
],
[
2.18330063,
-4.16668095,
-2.60932898
],
[
-2.71427426,
0.65040887,
4.70417232
],
[
-0.19236204,
-1.53798075,
0.12602421
],
[
0.14121275,
2.02253,
-1.15902391
],
[
-0.29543323,
-0.17350093,
0.71926278
],
[
1.66726435,
-2.02577422,
-3.74478744
],
[
-0.34143337,
0.0977035,
0.21452753
],
[
2.21169179,
1.59079149,
-3.26088816
],
[
-0.01145555,
3.87524372,
-2.46813629
],
[
1.39323273,
0.10501983,
-1.62321234
],
[
-0.96899541,
0.50953036,
2.08645177
],
[
1.0606689,
0.56596764,
0.03298341
],
[
0.05003266,
0.28250546,
0.78425643
],
[
-0.2893212,
2.12060554,
1.39484121
],
[
0.7670776,
-2.40293412,
0.14839076
],
[
0.00780022,
0.53169353,
1.76389878
],
[
-1.75703445,
-1.14479414,
-1.60242265
],
[
0.21753598,
-0.61600467,
1.08123207
],
[
-0.62170198,
0.15287348,
-1.14797691
],
[
-1.30318984,
-0.88168071,
3.01042997
],
[
-2.39073551,
-0.12182483,
3.09380188
],
[
-0.46147102,
0.65395828,
0.90172118
],
[
1.04485301,
-0.58693936,
-1.63676411
]
] |
[
[
-0.039447618561425486,
-3.1682666276176477,
1.9412380713122541
],
[
-3.1682666276176477,
-1.6413438951142827,
-0.35641269401989695
],
[
1.9412380713122541,
-0.35641269401989695,
-3.241394669044383
]
] | false
| null | null | null | null | null | 5.469877
| 2.709394
| null |
CO_1299306178699215654747248
|
12993061786992156547472485548004630832003136391890221259566275229064384130548284248396680341032981025397299159258911425973533449907113711106269001273966077
|
8224165680345118428214100665958632128029247042415416277058434489684976287588664964628245806992035357741254394046956189931088898631634247722449647570589883
|
[
[
5.55361,
0,
0
],
[
0,
8.90976,
0
],
[
-0.29188845141595915,
0,
5.077687384708711
]
] |
[
[
0.329863,
8.29664,
5.16661
],
[
4.99796,
0.376216,
-0.0580654
],
[
4.72653,
4.07922,
2.44604
],
[
0.488757,
4.9293,
2.6366
],
[
1.27726,
8.46488,
3.94764
],
[
4.12147,
0.384265,
1.22723
],
[
3.84563,
4.15061,
3.60052
],
[
1.39683,
4.93138,
1.40136
],
[
1.33,
0.481536,
3.197
],
[
4.04078,
8.26269,
1.89743
],
[
3.68629,
5.02393,
4.55243
],
[
1.56783,
3.93025,
0.702825
],
[
2.01161,
7.34679,
3.79656
],
[
3.45347,
1.41863,
1.35311
],
[
3.03845,
3.03533,
3.69792
],
[
1.9951,
6.08521,
1.16862
],
[
5.34973,
7.30048,
5.09827
],
[
-0.171544,
1.37201,
-0.333148
],
[
-0.641486,
2.98784,
2.00912
],
[
5.68127,
6.07562,
2.71603
],
[
1.33355,
8.24121,
0.865628
],
[
4.22948,
0.197959,
4.12047
],
[
4.23017,
4.58065,
1.53753
],
[
1.0605,
4.69926,
3.59272
],
[
2.63502,
7.6082,
2.84126
],
[
2.85116,
1.52682,
2.03484
],
[
2.45865,
3.0616,
4.4667
],
[
2.59215,
6.1099,
0.43347
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_1049367600909096503465978
|
10493676009090965034659789520977243744651403914999794801404890385761696616016899372400475208518369724100245427281541948124332457716376519905013577173406258
| 2025-04-16T16:55:31
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.452726
|
[
[
0.60316329,
-1.51660588,
2.40483519
],
[
3.39671754,
0.35661806,
0.32671869
],
[
4.07824422,
3.45933806,
7.44505648
],
[
-3.91264455,
1.16675471,
-1.39152706
],
[
-1.32913665,
3.1245186,
0.56824461
],
[
-1.33964604,
-0.62222957,
1.80694524
],
[
-1.06692619,
-1.16780423,
-2.09610832
],
[
2.08149134,
0.69668489,
-3.24084101
],
[
-0.21673328,
-0.09908675,
-0.22985619
],
[
0.00026791,
0.28342129,
-0.31259741
],
[
0.33548846,
0.57040793,
0.24842162
],
[
-0.84027051,
1.52683656,
2.49039665
],
[
0.83484599,
-1.50889256,
-0.29892171
],
[
1.8354323,
-0.23898259,
-0.6881717
],
[
1.13505428,
0.13918029,
-0.55135528
],
[
-1.66072346,
-1.37159123,
-0.10261894
],
[
0.68715637,
-0.8349874,
0.33179816
],
[
-1.54805742,
0.32115687,
-0.13481019
],
[
1.61353984,
-3.31406477,
0.52987268
],
[
2.26488356,
-1.90947136,
-0.61020194
],
[
-1.95795184,
0.09846326,
-2.99418239
],
[
-0.25232507,
0.57755766,
-1.4044736
],
[
-4.35237149,
0.07242672,
-6.25859605
],
[
0.75760977,
0.04966628,
2.25682778
],
[
-0.3730415,
0.23186808,
0.59502214
],
[
-0.36367471,
-0.32405708,
0.07276096
],
[
-0.37326287,
0.39557928,
0.87146572
],
[
-0.03712983,
-0.16270487,
0.36589666
]
] |
[
[
-2.9466414465323445,
-1.056307717870817,
3.1597396840241645
],
[
-1.056307717870817,
1.038358209130076,
-3.5124684023015176
],
[
3.1597396840241645,
-3.5124684023015176,
7.753144199910539
]
] | false
| null | null | null | null | null | 9.166677
| 2.536979
| null |
CO_6058250179333670878252551
|
6058250179333670878252551186485318024931096994534684827479864957406619053423509335911254149505527313150256845996699447186334660666722239436000630955071774
|
1959717726504038352922981005893691976591354548910861318615795999807308267783404826402047251274397691569403732157215337927603456225175471753209430358208366
|
[
[
5.37137,
0,
0
],
[
0,
8.6174,
0
],
[
-0.28231009670567725,
0,
4.91106246123973
]
] |
[
[
0.21539,
8.09964,
4.89387
],
[
4.78241,
0.59863,
-0.0397697
],
[
4.61404,
3.75728,
2.39039
],
[
0.312468,
4.88921,
2.36608
],
[
1.26171,
8.11127,
3.78831
],
[
3.87545,
0.519905,
1.10419
],
[
3.747,
3.89253,
3.64018
],
[
1.32586,
4.66036,
1.33889
],
[
1.30676,
0.511521,
3.07764
],
[
3.96524,
8.2146,
1.93667
],
[
3.81929,
4.75503,
4.48694
],
[
1.36335,
3.7727,
0.438962
],
[
2.16505,
7.1943,
3.72544
],
[
2.82162,
1.37624,
1.15676
],
[
2.7623,
2.96988,
3.56046
],
[
2.36086,
5.62121,
1.37374
],
[
4.94403,
7.21963,
4.79145
],
[
0.104617,
1.47618,
-0.115271
],
[
-0.230848,
2.89468,
2.39617
],
[
4.98387,
5.90672,
2.34245
],
[
1.13346,
8.03456,
1.07954
],
[
3.85564,
0.390598,
4.0537
],
[
4.13052,
3.72038,
1.58473
],
[
0.877505,
5.00915,
3.22568
],
[
2.76705,
7.35625,
2.9144
],
[
2.36114,
1.20689,
2.02527
],
[
2.12638,
3.05552,
4.29397
],
[
2.93073,
5.43792,
0.565974
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5578062177463762784308469
|
5578062177463762784308469937223703657014109695625221253202911959265166994167562699609947406575776942979628251536437761771282527547656426501039817168285181
| 2025-04-16T18:09:42
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.72658
|
[
[
0.03756203,
0.62630245,
-2.67163609
],
[
-0.14081526,
-1.45536809,
-0.07673023
],
[
-1.30656698,
4.16673366,
2.88182643
],
[
0.41154918,
1.0391395,
1.20934428
],
[
0.2258877,
-2.4203608,
3.26037934
],
[
0.57913375,
3.38229699,
-0.93816298
],
[
-1.80841411,
1.07798965,
-1.09944192
],
[
0.92586385,
-1.19294115,
0.16004069
],
[
-0.14841287,
-3.25952599,
-0.51249536
],
[
0.89371759,
-2.47196209,
-2.53148649
],
[
2.34051285,
-0.09004547,
-0.01294602
],
[
-1.08485424,
0.88079857,
0.31777201
],
[
-0.02974305,
1.68568477,
-1.38989287
],
[
-0.80167952,
-2.02168385,
1.71072347
],
[
0.48084095,
-1.89887481,
-1.87162548
],
[
1.01573037,
1.25654435,
-3.96565352
],
[
0.08052775,
0.80534103,
0.17831456
],
[
-0.97292483,
3.30925166,
-1.51972385
],
[
-0.00081813,
0.06340317,
-0.21239865
],
[
-0.54190982,
-4.0528052,
6.46707377
],
[
-2.15002283,
2.27864746,
-2.68581368
],
[
2.24893398,
2.51873896,
-1.5224374
],
[
-0.35908991,
1.89812533,
2.05982464
],
[
-0.04759345,
-0.46424782,
-0.61301936
],
[
1.15456331,
0.00011004,
-0.18612377
],
[
-3.2543573,
-1.3946039,
0.29113975
],
[
1.42017019,
-2.05879826,
0.99187361
],
[
0.83220855,
-2.20789016,
2.28127487
]
] |
[
[
-10.308871010164443,
1.5253490865554655,
1.0233114142873272
],
[
1.5253490865554655,
-1.5780701666138985,
0.8584986685190734
],
[
1.0233114142873272,
0.8584986685190734,
7.903412361912798
]
] | false
| null | null | null | null | null | 7.65127
| 2.852383
| null |
CO_1035629574161274480571886
|
10356295741612744805718863170193708733463231101510610681943240067843666228738352364970552845681968196115679660192453584307415949281741335630437539496111273
|
10986782827096654254920870920997314899717530023380716931704626117836587925758710732053448972219706368945872996358011784657194057158642670505216841755304396
|
[
[
6.8898,
0,
0
],
[
-1.4817849666377114,
7.068249636412573,
0
],
[
-0.718176049517563,
-2.0716273830193876,
5.311234702771436
]
] |
[
[
2.02077,
0.424701,
2.40321
],
[
2.52683,
4.69747,
2.76787
],
[
3.14784,
-0.435152,
4.12257
],
[
1.62138,
5.55734,
0.883528
],
[
2.38656,
0.530849,
3.54367
],
[
2.26854,
4.5446,
1.57443
],
[
1.83217,
1.52691,
4.52392
],
[
2.90352,
3.53068,
0.658056
],
[
2.91078,
-0.498498,
1.44086
],
[
1.90251,
5.8791,
3.63162
],
[
0.654726,
1.62978,
4.38596
],
[
4.02353,
3.35827,
0.768542
],
[
2.31215,
2.43573,
4.27675
],
[
2.54073,
2.57242,
0.840628
],
[
5.65628,
0.671194,
2.81528
],
[
-1.3116,
4.2402,
2.64977
],
[
-0.464402,
2.07218,
1.23918
],
[
5.60163,
2.75372,
4.32353
],
[
6.2293,
0.926212,
1.62824
],
[
-1.49125,
3.96654,
3.83902
],
[
6.50114,
-0.268671,
0.791032
],
[
-1.88934,
5.10214,
4.75447
],
[
5.51329,
1.55428,
3.14774
],
[
-0.864407,
3.47135,
2.19032
],
[
3.93854,
6.4756,
0.588973
],
[
0.795904,
-1.42886,
4.85844
],
[
-1.47643,
6.08062,
1.40701
],
[
5.98345,
-1.09055,
4.02826
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5572270299358285167188974
|
5572270299358285167188974562390537158800084549139300237778394059139070090241370477870658641754682265934664355506554834643286956289279982361690736716768040
| 2025-04-16T15:45:10
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.130883
|
[
[
0.7435808,
3.70343252,
-0.31598844
],
[
2.55271481,
-4.26167219,
1.64880408
],
[
0.43196118,
-0.96180017,
-1.80450989
],
[
1.53316507,
-1.67707723,
3.2174545
],
[
-0.8282452,
-0.95534953,
-3.02465512
],
[
-0.16164686,
-2.66043122,
4.9250659
],
[
2.70388391,
1.65519662,
-2.27051891
],
[
-3.68326632,
-1.06168474,
-0.48651821
],
[
1.41180921,
-0.76349888,
2.55196714
],
[
-0.55521965,
3.02898357,
-3.80211227
],
[
-0.7580394,
0.50550375,
0.30598993
],
[
0.37206576,
2.41201988,
1.76678305
],
[
-1.00702641,
0.68632693,
-0.01968643
],
[
0.08099749,
0.77660509,
-1.17524964
],
[
4.31459271,
-2.83964721,
-4.60913531
],
[
1.74301756,
-1.47227978,
-2.14690897
],
[
-0.23520152,
-0.17881798,
-0.08096355
],
[
-0.43145724,
0.92252913,
0.54701217
],
[
-1.23383327,
1.86890962,
-0.08761603
],
[
0.64817304,
-0.00813137,
-0.52845291
],
[
-0.0766441,
-0.94068138,
-0.02384982
],
[
-1.31599908,
0.13750651,
-2.17079941
],
[
1.15498599,
-1.51377483,
2.06361445
],
[
-0.95071357,
1.13764415,
-2.54731678
],
[
-0.67119727,
1.10326541,
1.16320119
],
[
0.21856982,
-0.7770234,
-0.40046515
],
[
-5.24772456,
1.29917943,
4.76960049
],
[
-0.75330343,
0.83476732,
2.53525342
]
] |
[
[
-5.155074574226617,
5.823423602186782,
3.6115699797741225
],
[
5.823423602186782,
-11.516372692939113,
5.672312815984634
],
[
3.6115699797741225,
5.672312815984634,
-10.626128237369329
]
] | false
| null | null | null | null | null | 7.209408
| 2.952347
| null |
CO_1331206208652674740665902
|
13312062086526747406659029409606189040899626574148458391348494090697176493458444608476080776172354849927645706347778206245735358243086074560292751986949276
|
1141653052808741410127140240737623794140228042527838140476555499799112614245728027112793736321855345622178488579530130790819276631467113814375646811586548
|
[
[
5.48214,
0,
0
],
[
0,
8.7951,
0
],
[
-0.28813171624918227,
0,
5.012335272723813
]
] |
[
[
0.385617,
8.2619,
4.96759
],
[
5.0257,
0.739371,
-0.0400129
],
[
4.5051,
3.94656,
2.50742
],
[
0.260163,
4.89072,
2.45274
],
[
1.41529,
8.50877,
3.83677
],
[
4.16152,
0.41041,
1.13972
],
[
3.63936,
3.97407,
3.80024
],
[
1.33194,
4.6408,
1.28893
],
[
1.15869,
0.526575,
2.879
],
[
4.30346,
8.13667,
1.966
],
[
3.77569,
4.89896,
4.599
],
[
1.31392,
3.55389,
0.613775
],
[
2.45274,
7.61178,
3.74012
],
[
3.24916,
1.29089,
1.47031
],
[
2.76893,
3.03866,
3.85868
],
[
1.92283,
5.76322,
0.946459
],
[
5.50107,
7.24875,
5.01988
],
[
0.200909,
1.58819,
-0.106272
],
[
-0.550204,
2.8565,
2.36309
],
[
5.39574,
5.92572,
2.6053
],
[
1.20319,
8.57157,
0.875655
],
[
4.14929,
0.589282,
4.14167
],
[
3.83932,
4.33125,
1.57532
],
[
0.810836,
4.574,
3.52523
],
[
3.05669,
7.62366,
2.84595
],
[
2.56125,
1.1196,
2.20747
],
[
2.07335,
3.24164,
4.3589
],
[
2.55927,
5.5056,
0.0548058
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5582091617740735348656947
|
5582091617740735348656947977147096419051818174327476826057628552683838371152346439859284452994338875997317934042777905235961490362652946580561657780207498
| 2025-04-16T21:52:07
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.133318
|
[
[
0.52532954,
-1.46449885,
-0.01439176
],
[
-0.08594275,
0.24019512,
3.11750283
],
[
-0.66079998,
0.68289271,
1.40839222
],
[
-0.69495813,
2.53558792,
-0.16272852
],
[
2.11228879,
-1.92087472,
-4.90805496
],
[
-0.27550949,
-3.47690308,
-1.75476777
],
[
-0.05428089,
0.67321508,
3.14899577
],
[
-1.20985464,
4.92134809,
-1.62028051
],
[
-1.10680068,
1.7054689,
0.56882773
],
[
0.5501898,
0.04193805,
-1.20351301
],
[
-0.1446043,
0.30954165,
-0.14540828
],
[
1.7251651,
-0.74867827,
0.34870728
],
[
-0.41644791,
-1.25573754,
-0.25840316
],
[
-0.2773558,
-2.27523277,
1.42095463
],
[
0.866296,
2.0630974,
-1.507037
],
[
-2.34988761,
-0.17190325,
3.146066
],
[
-1.26254942,
-3.8426938,
-0.59861577
],
[
0.12046471,
2.81769898,
-0.52759571
],
[
-0.07417173,
3.91417307,
2.85645966
],
[
0.48889751,
-0.2712484,
-1.80271346
],
[
-2.7967635,
2.88477651,
-3.19052604
],
[
3.30583261,
0.68479404,
1.98919101
],
[
1.24658081,
-1.39585603,
-2.01479072
],
[
0.16293807,
-1.26945438,
-0.54060652
],
[
1.04144218,
0.30080813,
0.7266547
],
[
-1.87277939,
-1.75264146,
0.54373633
],
[
1.82690472,
-3.21347855,
1.58220297
],
[
-0.68962386,
-0.71633403,
-0.60825793
]
] |
[
[
-4.421199171140979,
-5.052530329706822,
7.696832083610532
],
[
-5.052530329706822,
-13.17024985236125,
-3.871929306556322
],
[
7.696832083610532,
-3.871929306556322,
-8.976423951362978
]
] | false
| null | null | null | null | null | 5.678074
| 2.840228
| null |
CO_1104822104881350848452855
|
11048221048813508484528556665038622871415917639616829806986057340492537382590222595080287051368861568707850233155755079136494216702569898962507644241068208
|
7001077636617815271857144638025931794371799594693358159048808793567080044361125271248903997341821361147665466896748292845790514863519316453149587427623531
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.31196,
0.463447,
2.45393
],
[
2.25819,
4.39696,
2.76568
],
[
2.82188,
-0.721105,
4.24743
],
[
1.79707,
5.56916,
0.94587
],
[
2.33908,
0.35421,
3.80074
],
[
2.33152,
4.6404,
1.52676
],
[
1.90608,
1.5755,
4.44163
],
[
2.97189,
3.45623,
0.689239
],
[
2.81418,
-0.491798,
1.89045
],
[
1.76358,
5.11817,
3.42918
],
[
0.815377,
1.59805,
4.34187
],
[
3.985,
3.75791,
0.745925
],
[
2.34802,
2.54808,
4.08244
],
[
2.67109,
2.52181,
0.983429
],
[
5.41339,
0.606527,
2.75476
],
[
-0.669737,
4.40184,
2.69711
],
[
-0.263396,
2.18737,
1.48963
],
[
5.19694,
2.7769,
4.16063
],
[
6.12535,
0.983463,
1.57412
],
[
-1.47919,
3.99333,
3.80955
],
[
6.31429,
-0.103952,
0.57132
],
[
-2.04215,
5.21924,
4.50266
],
[
5.20025,
1.55439,
3.45762
],
[
-0.406394,
3.58193,
2.23562
],
[
3.78805,
6.61235,
0.245386
],
[
0.457168,
-1.14666,
4.60044
],
[
-1.64876,
6.19859,
1.12896
],
[
5.82675,
-1.01608,
3.93666
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5607833885708631314536427
|
5607833885708631314536427339094287811865401766567920683851433669773967149619198972353445916557491810252297849193024929499990847230282035745874615515630863
| 2025-04-16T16:07:25
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,911.607045
|
[
[
0.62275356,
0.01668081,
3.33462692
],
[
0.09185527,
-0.68869518,
0.85691224
],
[
-0.76731312,
0.05208517,
0.24808738
],
[
-0.81487109,
0.20278658,
-0.82678738
],
[
-0.20831831,
2.6389044,
-4.00643714
],
[
0.61051459,
0.37828989,
0.10234306
],
[
2.76101076,
0.14360568,
-0.14481255
],
[
-2.60908139,
0.29393402,
1.54658161
],
[
0.56398609,
-0.219182,
0.14075278
],
[
0.48173698,
-0.58872345,
-0.45415032
],
[
-0.86214263,
-1.01174053,
-0.61039169
],
[
1.34231047,
0.1548756,
0.34840929
],
[
-1.39517494,
-2.0999984,
-0.43809429
],
[
-0.23103787,
0.45880813,
-0.02140393
],
[
-1.60142943,
0.12791372,
1.928126
],
[
-0.5598497,
-0.80856571,
-1.49930312
],
[
-0.35868291,
-1.5435963,
-1.01887843
],
[
-0.38827246,
1.82537568,
-0.11854924
],
[
-0.07380406,
1.28503835,
-0.55055541
],
[
0.60232691,
-2.57195696,
-0.46439874
],
[
2.36563074,
-0.47865834,
-0.036024
],
[
0.22585838,
3.24995866,
-0.10679878
],
[
1.83579894,
-0.16769255,
-1.62894539
],
[
0.31889713,
0.17285224,
3.02346084
],
[
-0.85141239,
0.06619025,
0.30845922
],
[
-2.58810041,
-1.11641635,
-0.53744638
],
[
-0.49507715,
1.18211757,
-0.5440554
],
[
1.98188856,
-0.95419048,
1.16927285
]
] |
[
[
-2.0302686873715268,
-1.3574587757901602,
-2.223712705774403
],
[
-1.3574587757901602,
-13.483673536781543,
-1.5343729358075713
],
[
-2.223712705774403,
-1.5343729358075713,
-3.491374142767847
]
] | false
| null | null | null | null | null | 4.801953
| 2.008635
| null |
CO_8285712027646609070333308
|
8285712027646609070333308850597936902328485041051291687260111347314675984357678289283202323468549370012879953463673696641771228417070776797795782398097618
|
4214365320873756400157001731632061154883327686853277112907859645398609408270643742300464936559818917174450327399227778023063976829192217991920787476188420
|
[
[
6.75059,
0,
0
],
[
-1.4518451914633426,
6.925434174145674,
0
],
[
-0.7036663188368831,
-2.0297730836195047,
5.203928722335493
]
] |
[
[
1.9849,
0.23612,
2.41019
],
[
2.50212,
4.57802,
2.71066
],
[
3.10872,
-0.480592,
4.28652
],
[
1.46574,
5.31691,
0.918252
],
[
2.34332,
0.370744,
3.65709
],
[
2.22131,
4.44007,
1.51627
],
[
2.15475,
1.72075,
4.40865
],
[
2.78622,
3.342,
0.634076
],
[
2.46936,
-0.906449,
1.56114
],
[
1.8423,
5.67882,
3.65924
],
[
1.4536,
2.51628,
4.15128
],
[
3.62153,
2.85923,
1.0758
],
[
3.1253,
2.4368,
4.35105
],
[
2.0601,
2.50178,
0.755016
],
[
5.27108,
0.664701,
2.53693
],
[
-0.925169,
4.27265,
2.57277
],
[
-0.261047,
2.16394,
1.39215
],
[
5.08949,
2.64127,
4.0259
],
[
6.03864,
0.982728,
1.56647
],
[
-1.47989,
3.8756,
3.69566
],
[
6.22657,
-0.229061,
0.648401
],
[
-1.80741,
4.96606,
4.61861
],
[
4.94869,
1.49303,
3.29579
],
[
-0.827267,
3.51051,
1.69287
],
[
3.84298,
6.36321,
0.222725
],
[
0.701133,
-1.393,
4.8703
],
[
-1.56844,
5.82026,
1.26009
],
[
5.69437,
-1.24518,
3.9542
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5606297642616422679937912
|
5606297642616422679937912922754303597234858942572167797438205100730659216335366710163104404144243942650645950878662138325455591174690864383453245098152012
| 2025-04-17T18:06:06
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.914946
|
[
[
2.14294124,
2.2731872,
0.89692967
],
[
-1.05369812,
-6.60799085,
-0.83628247
],
[
-0.55265626,
4.28876391,
-1.69256479
],
[
2.12457558,
-2.4460973,
2.35230496
],
[
0.9744153,
-0.8996481,
0.66801939
],
[
-1.56464156,
-0.8819206,
1.10827443
],
[
-1.73085778,
-1.6216144,
-0.87157704
],
[
-1.04897809,
1.28557392,
1.14593391
],
[
-1.51766131,
0.35565955,
0.02592059
],
[
-0.00181546,
0.97475134,
-0.95626304
],
[
0.5911552,
-0.52805259,
-1.12541804
],
[
0.05251274,
0.46194154,
0.17903755
],
[
0.78259216,
-0.41751183,
-1.48651599
],
[
1.32752405,
-0.24733199,
-1.12500821
],
[
0.50907193,
1.95067382,
-0.0493868
],
[
-0.07555318,
-0.19864968,
-0.49019668
],
[
-1.12180204,
-1.33795785,
-0.71240899
],
[
2.53894861,
4.22315474,
0.41493532
],
[
1.94093576,
-2.26063173,
1.54361044
],
[
-0.85341476,
0.35389269,
-0.46563313
],
[
0.1683433,
0.7914419,
-1.29245753
],
[
-1.06234397,
0.86188347,
0.51470959
],
[
-0.96567328,
1.11249233,
2.03985333
],
[
-0.95046238,
-1.13916342,
-3.20176794
],
[
-1.40687295,
0.36567477,
2.04505545
],
[
0.11514278,
-0.43916901,
1.06363955
],
[
1.03921869,
-0.07510581,
0.46620006
],
[
-0.40094646,
-0.19824678,
-0.15894411
]
] |
[
[
-2.8558503977501286,
-2.3041366716432194,
7.22609867634473
],
[
-2.3041366716432194,
-0.2715782668101762,
-4.778516435913715
],
[
7.22609867634473,
-4.778516435913715,
-14.331270711497865
]
] | false
| null | null | null | null | null | 6.74353
| 2.255465
| null |
CO_1341667353335178860920656
|
1341667353335178860920656673480323082296147081895378795336881543255447193856828560692691177265889237072762770125508766770177363744143304724400980036848039
|
5743309481536494975840233187356769911671666766680729359275826575026075251963704652781539650800127028374189691235748337797433083064415704715266564627315132
|
[
[
5.50913,
0,
0
],
[
0,
8.83841,
0
],
[
-0.28955039167421626,
0,
5.037014530411969
]
] |
[
[
-0.168999,
8.31234,
4.73815
],
[
4.69746,
0.762189,
-0.169985
],
[
5.11851,
3.67619,
2.71005
],
[
0.5537,
4.99614,
2.61455
],
[
1.02638,
8.70207,
3.73537
],
[
3.70916,
0.57103,
0.925079
],
[
4.03853,
3.91328,
3.77987
],
[
1.70792,
4.58357,
1.5968
],
[
1.25302,
0.94647,
3.19594
],
[
3.76486,
8.43082,
1.72938
],
[
3.98291,
4.77193,
4.65484
],
[
1.56442,
3.73339,
0.731809
],
[
1.87273,
7.69994,
3.51561
],
[
2.69973,
1.44066,
0.936735
],
[
3.07484,
2.89212,
3.63363
],
[
2.78409,
5.36802,
1.78219
],
[
4.85466,
7.55389,
4.20427
],
[
-0.265423,
1.57728,
-0.212007
],
[
0.185654,
2.87639,
2.96523
],
[
5.66276,
5.93376,
2.27997
],
[
0.421404,
7.83514,
0.698451
],
[
4.01846,
0.630479,
3.84423
],
[
4.94994,
3.30389,
1.60131
],
[
1.00269,
5.32182,
3.75972
],
[
2.59348,
7.88283,
2.64785
],
[
1.99684,
1.28736,
1.59783
],
[
2.21055,
3.11267,
4.08385
],
[
3.46267,
5.19774,
1.06807
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5619974952847357121943251
|
5619974952847357121943251005641856092131759889938402229601260993431384410838342171141113513431797942114561306955148547922042430275967530376227569018378855
| 2025-04-16T22:04:30
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,910.162076
|
[
[
-0.71808933,
-1.11662486,
3.88508951
],
[
-0.40031963,
0.68291431,
-0.22356727
],
[
0.43002539,
1.02731679,
0.39021467
],
[
-0.29491901,
-4.19699632,
-1.22338919
],
[
1.46529281,
3.87354551,
-1.63164736
],
[
-0.33180433,
1.88050633,
2.05697483
],
[
-0.04847354,
-2.62312759,
-3.12511818
],
[
0.66921315,
0.65281542,
-0.08170815
],
[
-0.97624669,
0.44300535,
0.9460393
],
[
0.0404067,
-1.632493,
-1.21783175
],
[
-0.68469968,
-0.86571981,
0.53119731
],
[
-1.01259491,
-0.26601749,
-1.00360298
],
[
0.48170381,
-0.76281445,
0.43098493
],
[
1.69566245,
3.0221105,
-0.02321193
],
[
-0.10489308,
-0.32539585,
-1.26444433
],
[
-0.08297981,
1.43736573,
-3.32062006
],
[
-0.43844884,
-1.22886127,
-0.09661721
],
[
0.11517235,
0.05103307,
0.74274159
],
[
1.23487637,
0.00380009,
1.8276002
],
[
1.73771209,
-2.56493862,
1.11918337
],
[
-2.54212701,
1.34691917,
1.84017316
],
[
0.74022473,
-2.16081993,
2.84190772
],
[
0.18355524,
0.91543777,
-0.8055025
],
[
-0.65512273,
0.12418356,
-0.10674659
],
[
0.00192961,
1.69421081,
-1.82084617
],
[
-1.21851669,
-0.40659106,
0.00676355
],
[
0.65205077,
0.43311406,
0.70926787
],
[
0.06140928,
0.56212101,
-1.38328384
]
] |
[
[
1.6748498482176886,
-4.947661168917114,
-2.223649447507326
],
[
-4.947661168917114,
-7.627467952594918,
-1.9219742607512829
],
[
-2.223649447507326,
-1.9219742607512829,
-2.8018406277357824
]
] | false
| null | null | null | null | null | 4.451259
| 2.184163
| null |
CO_4789328960670736849998428
|
4789328960670736849998428945761607212952201509619075863160184642756993071501704592121610776658902257203792397414561131184005183305544480459507046236722438
|
8187762418057303997544443662119784742024287458854298429280801859961246582399797843046967913120239747120934524983389139891828699857548805587620029835597362
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
2.36394,
0.982724,
2.61061
],
[
1.57765,
4.48468,
2.97004
],
[
1.53436,
-0.293622,
4.34322
],
[
2.6648,
6.02249,
1.58471
],
[
2.03547,
0.817726,
3.85173
],
[
2.14317,
4.65075,
1.90093
],
[
2.15693,
2.0221,
5.00401
],
[
2.5164,
3.46884,
1.07002
],
[
3.58355,
-0.328729,
1.94679
],
[
0.0976975,
6.14967,
3.6119
],
[
1.61967,
2.90666,
4.59295
],
[
3.47479,
3.20208,
1.64794
],
[
3.149,
2.47386,
4.89064
],
[
1.78016,
2.48912,
1.11864
],
[
6.27917,
0.392917,
1.99668
],
[
-1.4317,
3.89469,
2.82771
],
[
-0.881263,
2.27395,
0.733108
],
[
5.95527,
2.1622,
4.0235
],
[
6.18813,
1.04778,
0.80108
],
[
-1.17152,
3.37268,
3.95504
],
[
6.71649,
0.219779,
-0.428005
],
[
-1.219,
4.29338,
5.08973
],
[
5.9849,
0.854811,
2.8397
],
[
-1.09327,
3.25244,
2.10611
],
[
5.71748,
8.05585,
-0.897605
],
[
0.25018,
-3.38899,
5.98803
],
[
-2.46972,
6.85587,
-1.0509
],
[
8.0623,
-2.31217,
5.48569
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
PO_5647753641972876413062492
|
5647753641972876413062492563362515461261740058573666723085153209370054802705915534001469497266558408061201907737192854808475572598884961330128542078927287
| 2025-04-16T21:23:51
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,901.181764
|
[
[
-2.04323588,
3.43255667,
0.51563699
],
[
2.94108009,
-1.30521304,
0.19941921
],
[
2.53117308,
-2.86131956,
-0.36615737
],
[
-0.74429531,
0.09353523,
0.76941602
],
[
-2.69269626,
4.16359537,
-0.56212281
],
[
-2.07217108,
0.69586059,
0.28971741
],
[
2.70476246,
-2.9353563,
2.77617127
],
[
0.85978545,
1.01488036,
-1.72590146
],
[
3.17319654,
-1.90003798,
-0.01841836
],
[
-1.38783753,
-1.28278838,
-0.45495867
],
[
0.05353296,
0.68997687,
3.88350725
],
[
0.07459004,
0.90545468,
-1.01309473
],
[
-2.0287603,
-0.59163523,
-1.75391647
],
[
0.54195892,
-0.12985387,
0.91367013
],
[
2.32402513,
-2.07077137,
-3.96471661
],
[
4.21145595,
-1.28997873,
0.10113361
],
[
-0.82131967,
1.06111627,
-0.55811677
],
[
-3.87882604,
-2.32856133,
-0.21061611
],
[
-0.50961521,
1.42678487,
0.14678176
],
[
-1.36502309,
2.863677,
-1.44806101
],
[
2.63662871,
-0.73785906,
-3.35732282
],
[
2.85298172,
-1.0651889,
0.52048481
],
[
-0.08636596,
0.29663934,
2.87105196
],
[
-2.04168473,
0.84959179,
0.07939827
],
[
-2.85685304,
0.21824226,
3.2155506
],
[
-1.31960351,
-0.8427344,
0.37322944
],
[
0.35529651,
0.18159194,
-0.76668551
],
[
-1.41217945,
1.44779542,
-0.45508003
]
] |
[
[
-7.601603361368757,
-3.360515798220863,
2.680277048972825
],
[
-3.360515798220863,
13.225270891878719,
-0.3510530427332597
],
[
2.680277048972825,
-0.3510530427332597,
3.1844014452354568
]
] | false
| null | null | null | null | null | 5.040651
| 2.963523
| null |
CO_8110939495256112420639194
|
8110939495256112420639194216955010164027313346754717989925847918371930869400345293453171409828532770256976709571168729245809219162677047383521133618100969
|
11880056079696473072676369457367353013223577109394964419292963343915672942661417897744634424542619850761344605260861991252868945036903241751216821910554802
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
0.508171,
-3.35416,
4.51795
],
[
0.442603,
3.75447,
-3.08664
],
[
3.28241,
0.521462,
4.16818
],
[
2.74457,
3.88702,
-3.23739
],
[
3.05391,
1.48974,
4.71581
],
[
1.75282,
3.80379,
-2.54582
],
[
2.20888,
2.6243,
4.78022
],
[
1.65485,
3.78806,
-0.945226
],
[
0.311196,
-0.700868,
-0.786695
],
[
-0.271901,
4.37083,
4.81594
],
[
0.860441,
-2.80483,
8.99251
],
[
0.734309,
4.00344,
-0.396097
],
[
2.5725,
3.05071,
5.83017
],
[
1.68336,
2.70638,
-0.829282
],
[
1.3952,
-0.842623,
2.82636
],
[
1.42816,
5.33918,
6.0169
],
[
-0.896887,
3.77022,
1.37243
],
[
10.678,
5.36319,
5.74356
],
[
7.0995,
3.66349,
1.37279
],
[
2.62959,
5.13485,
6.01455
],
[
5.21865,
-1.13902,
2.91313
],
[
-4.87666,
2.98427,
8.13527
],
[
7.39988,
3.58265,
-4.13202
],
[
-0.8838,
6.5028,
2.48248
],
[
4.73662,
5.69621,
2.06952
],
[
-4.22578,
-3.61507,
8.62096
],
[
-3.19552,
6.81204,
3.51895
],
[
3.74976,
-5.15176,
7.94854
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5637284329961345573748281
|
5637284329961345573748281892071366796759117391152509826145145624514814410852799121165138015703759228300524549627859016026368086664111206414015477667112642
| 2025-04-16T18:34:37
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,908.663791
|
[
[
5.10644059,
5.56873462,
0.76002018
],
[
-2.1208426,
-0.77953794,
-0.6093054
],
[
-0.74719988,
0.06537238,
-1.23083922
],
[
1.96641797,
-2.21065178,
0.77229823
],
[
-2.44936466,
-0.17254063,
1.81841339
],
[
2.19219897,
-0.65175484,
-1.81162105
],
[
-5.30595647,
0.79057621,
7.1849551
],
[
-0.1894788,
2.31336842,
-0.18029919
],
[
1.31592297,
1.47910787,
-0.41199295
],
[
0.40558473,
0.91191098,
0.66505028
],
[
0.08779601,
-1.97762644,
-0.43567951
],
[
0.81360713,
-1.64620032,
3.36555524
],
[
1.90747361,
-2.08249715,
-2.27076882
],
[
-1.72802365,
-1.90827605,
0.82810919
],
[
1.9171317,
2.64010047,
-4.85001666
],
[
-0.61002968,
0.88744024,
-0.39726978
],
[
-1.50698969,
-2.53601267,
-1.07017221
],
[
1.56445849,
-0.39514091,
0.00970977
],
[
1.14281567,
-0.70902541,
-0.82599317
],
[
-0.18477214,
0.25624704,
-1.13002212
],
[
-2.25201725,
-0.41608024,
0.36244598
],
[
-0.41205235,
0.03517528,
0.68404251
],
[
1.83338236,
0.24175964,
1.10058889
],
[
0.48662054,
0.22301166,
-1.73640031
],
[
-0.98405334,
0.09849206,
0.90974637
],
[
-1.390386,
-0.442396,
-0.09719648
],
[
-1.52308403,
0.58574791,
-1.25389688
],
[
0.66439953,
-0.16930412,
-0.1494606
]
] |
[
[
5.934321669423329,
-0.2702312262926473,
1.5130751670548466
],
[
-0.2702312262926473,
-1.7510104663027628,
1.5236207758857794
],
[
1.5130751670548466,
1.5236207758857794,
2.0087187821086774
]
] | false
| null | null | null | null | null | 8.966703
| 2.65217
| null |
CO_3928876314201495152982741
|
3928876314201495152982741819626854601968652742247657894032689301798956132850675142802972756072920956001240405587682337727545389635114824987256458039080682
|
3318425150085309596636759011943778481243622331397017504562836291685214800973280176944962594061680465813413694609666787788159517793437720924420790669005723
|
[
[
5.464,
0,
0
],
[
0,
8.766,
0
],
[
-0.28717847196075935,
0,
4.995752648524772
]
] |
[
[
0.252522,
8.09818,
5.18936
],
[
5.21827,
0.639907,
0.506223
],
[
4.73774,
3.75084,
2.27396
],
[
0.019032,
5.02995,
1.89647
],
[
1.38504,
8.62826,
4.19499
],
[
3.95486,
0.500061,
1.35745
],
[
3.93581,
3.93816,
3.40451
],
[
1.04515,
4.40877,
0.82113
],
[
1.63434,
1.13551,
4.42148
],
[
3.47626,
7.97578,
1.23608
],
[
3.43724,
5.25234,
3.55722
],
[
1.9025,
3.63291,
1.3595
],
[
2.07613,
7.89333,
3.58091
],
[
3.60621,
1.48544,
1.97451
],
[
3.55157,
3.09987,
4.41632
],
[
1.11467,
4.63027,
-0.379002
],
[
5.12258,
7.32229,
4.92916
],
[
0.0709347,
1.596,
0.909386
],
[
-0.149084,
2.93103,
2.64983
],
[
4.81649,
5.84386,
1.68961
],
[
1.4745,
7.8917,
0.852174
],
[
4.64053,
0.949797,
4.46492
],
[
4.03299,
3.45345,
1.42307
],
[
0.452708,
5.25896,
2.9238
],
[
3.18184,
7.64405,
2.0961
],
[
2.56151,
1.47249,
4.12211
],
[
2.43999,
3.21048,
5.96997
],
[
2.85456,
5.19652,
-0.938029
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
|
PO_5625170002028322656091346
|
5625170002028322656091346551032032305705707027922008159616862679726837601416958701145583337175120001801021091855820685669148820657830376478952952270206866
| 2025-04-16T18:54:22
|
DS_qmsg3kejmsy2_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -4,899.661883
|
[
[
-1.78566061,
0.79953111,
0.48009045
],
[
3.26816465,
-0.98586648,
1.65614407
],
[
1.3912247,
-0.81616924,
-0.69675276
],
[
2.86043664,
-0.42264427,
-0.52990713
],
[
-3.02016417,
0.60906474,
1.4177752
],
[
-5.93388103,
-0.2934684,
0.97029664
],
[
1.88377703,
-4.04601826,
4.17493573
],
[
1.12926621,
-0.86964563,
1.62027691
],
[
0.33705092,
0.17577071,
-0.75052638
],
[
0.2643275,
-0.20203119,
-0.25590174
],
[
-7.14189168,
-0.17147773,
-6.04599248
],
[
-2.52526442,
2.51152598,
-2.5253089
],
[
0.87805905,
2.56255083,
-1.75228845
],
[
1.02190127,
-1.010284,
0.05435725
],
[
8.14258468,
0.93830594,
6.16360815
],
[
-6.41040895,
0.11698807,
0.4157735
],
[
4.74036935,
1.05439643,
-0.26747633
],
[
4.55192413,
-0.62952816,
2.19347989
],
[
-3.56329295,
1.18937348,
0.00521446
],
[
0.37196446,
2.70533401,
-0.8000641
],
[
0.15829542,
-0.30768866,
2.03392822
],
[
-0.72516192,
0.40722715,
-2.03595348
],
[
-1.2483361,
-0.58401422,
-2.89934747
],
[
1.24466868,
-0.16894288,
0.4427521
],
[
-0.46765607,
-0.65065955,
-3.09765776
],
[
0.69218391,
-2.07737474,
1.79117537
],
[
-1.80380361,
-0.84533816,
-1.44399507
],
[
1.68932211,
1.01108335,
-0.31863616
]
] |
[
[
-9.344641677364509,
-4.839265018414748,
6.309079198003232
],
[
-4.839265018414748,
6.049022489856557,
-8.8588576276077
],
[
6.309079198003232,
-8.8588576276077,
2.937982430644394
]
] | false
| null | null | null | null | null | 10.255348
| 3.584356
| null |
CO_6048611457454701606029521
|
6048611457454701606029521322511203037175764234492875287710562926106902166408426651447859959743195121531590868142803108956385941408792225457549598419778790
|
4800660691193282701277417271731354727448840111445622019973517802072836225514101673790812324903372321343419016153222101203529473458667778128344847665343897
|
[
[
6.867,
0,
0
],
[
-1.4768811794483787,
7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
]
] |
[
[
3.8966,
-2.2251,
3.46151
],
[
0.862071,
4.40207,
0.155851
],
[
4.54278,
0.427884,
4.56629
],
[
2.88836,
4.37126,
1.10792
],
[
3.63049,
0.26641,
3.85755
],
[
2.49372,
4.2706,
-0.00722387
],
[
2.3345,
0.554323,
3.38988
],
[
3.0305,
4.04898,
-1.33584
],
[
5.52032,
-0.0836715,
-1.45824
],
[
2.31436,
5.40847,
2.70795
],
[
3.24004,
-2.35753,
5.48954
],
[
2.85269,
4.69853,
-2.08114
],
[
1.76543,
-0.418697,
4.01028
],
[
3.9814,
4.58532,
-1.18057
],
[
4.51183,
-0.160942,
0.837081
],
[
-0.0187411,
4.70397,
4.96173
],
[
-3.43809,
1.636,
1.59051
],
[
4.46971,
4.35011,
4.45767
],
[
4.61633,
1.34671,
1.53567
],
[
-1.31637,
4.6307,
5.17621
],
[
6.02661,
1.61916,
2.0728
],
[
-1.91344,
5.66304,
6.78446
],
[
7.90132,
4.57662,
1.19148
],
[
3.86174,
6.65519,
0.320339
],
[
4.54209,
8.61919,
3.3583
],
[
-0.168558,
-2.01206,
7.53476
],
[
-1.82484,
9.71037,
2.2089
],
[
7.21593,
-0.712669,
6.67242
]
] |
[
true,
true,
true
] |
C8H12O8
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"succinic_acid_test_QE_PBE_TS",
"succinic_acid_train_FPS_QE_PBE_TS",
"succinic_acid_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/1435/MD_7998428903418588483551435.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.