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_1096389479553365487062284
|
1096389479553365487062284734001350286514110668804361683137457787161683622868333673312324950778198655054938568031548295388581951973020507668715906549160510
| 2025-04-16T16:30:40
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -9,906.657077
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3458202926712879555077725
|
3458202926712879555077725307818173257248725176426908867749556554374998048767289891347396606104060615478914985510786818260094984673988114383977677156166586
|
10604830060549698195776986592192921112147665531477468076014945003417988173402494159512014115677579805812577346904515070107023305118685100167346048795321254
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.117385,
2.010242,
0.000021
],
[
-0.01678,
0.571199,
-0.000082
],
[
-1.253406,
-0.057849,
-0.00007
],
[
-2.327369,
0.504284,
0.000042
],
[
-0.960788,
-1.562446,
0.00003
],
[
0.540911,
-1.624165,
0
],
[
1.032388,
-0.377956,
-0.000051
],
[
2.453149,
0.078073,
0.00003
],
[
0.647246,
2.368816,
-0.889506
],
[
-0.894727,
2.419072,
-0.00037
],
[
0.646522,
2.36879,
0.889998
],
[
-1.42841,
-2.023354,
0.87818
],
[
-1.428459,
-2.023468,
-0.878031
],
[
1.130704,
-2.528295,
0.000017
],
[
3.1206,
-0.785928,
-0.000466
],
[
2.682469,
0.688599,
-0.881112
],
[
2.682635,
0.687702,
0.881758
]
] |
[
false,
false,
false
] |
C6H9NO
|
C6H9NO
|
A9B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705
] |
[
6,
7,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2956"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1096395942617212875620002
|
10963959426172128756200026687195541431894054930538751590368437949974748412790894845540771793539191862400887699157393415634908702435432060034256526055305933
| 2025-04-17T18:06:06
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,916.889629
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4973022644022893286389529
|
4973022644022893286389529543565322546771204122757950072105917241851403140372031767051348883750331526536673989815079786388756862187174700367296009022093676
|
732726314319766026956958438271127640000483699727142302704931483686430542996911876533530507043866511528136044048373341470391198901272121980629513149509447
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.39261,
1.796311,
-0.032602
],
[
0.835809,
0.538462,
0.014229
],
[
0.591296,
-0.242206,
1.334103
],
[
0.554493,
-1.484229,
0.447241
],
[
1.320165,
-0.837842,
-0.639113
],
[
-0.118668,
-1.160417,
-0.86308
],
[
-0.466156,
0.290642,
-0.787255
],
[
-1.786095,
0.690855,
-0.183986
],
[
-2.519233,
-0.053943,
0.416116
],
[
2.096832,
1.855382,
0.621996
],
[
1.492443,
-0.247085,
1.956339
],
[
-0.284066,
0.013148,
1.937142
],
[
0.526763,
-2.522508,
0.746864
],
[
2.125004,
-1.142859,
-1.29442
],
[
-0.373788,
0.724529,
-1.789786
],
[
-2.036602,
1.769285,
-0.316006
]
] |
[
false,
false,
false
] |
C6H7NO2
|
C6H7NO2
|
A7B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.4375,
0.0625,
0.125
] |
[
8,
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1782"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1039057192214393254805347
|
10390571922143932548053474192793186432344416578765629109686981473848924502123578192353586643154173940308217822925195087343268877745643943506073679193984762
| 2025-04-16T22:03:29
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,387.569113
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5350431511121351997707598
|
5350431511121351997707598735980919771009186289852441481389657685021553120783390542446329960437569004373308242262683837716125094727379443704104317667002778
|
2115683597630272915895864123444485361420846093098737655106175431376970574679744667105010361800402869313890825628849105668135761854777761848995398544828426
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.213651,
1.839118,
-0.118445
],
[
1.654815,
1.879037,
0.793663
],
[
-0.850947,
1.774902,
0.134723
],
[
1.769595,
2.40395,
-0.749972
],
[
1.062233,
0.477932,
-0.609988
],
[
1.719509,
-0.810897,
-0.006971
],
[
0.850117,
-0.619273,
1.262745
],
[
-0.068033,
-0.385697,
0.021327
],
[
0.560849,
-1.633498,
-0.553255
],
[
-1.526944,
-0.020267,
-0.000227
],
[
-1.713631,
1.311543,
0.145727
],
[
-2.439775,
-0.785725,
-0.127682
],
[
1.032552,
0.495579,
-1.704335
],
[
2.748501,
-1.166742,
-0.076085
],
[
0.6322,
-1.530661,
1.81817
],
[
1.052191,
0.228962,
1.917938
],
[
0.545546,
-1.5817,
-1.577887
]
] |
[
false,
false,
false
] |
C5H8N2O2
|
C5H8N2O2
|
A8B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.29411764705882354,
0.47058823529411764,
0.11764705882352941,
0.11764705882352941
] |
[
7,
1,
1,
1,
6,
6,
6,
6,
7,
6,
8,
8,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4067"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1038855413017564072089508
|
10388554130175640720895085172575851473912169470399574709435158572844803927191288864221398925694289920754701525755532446949447286239581824314811513841841252
| 2025-04-17T17:35:57
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,759.642328
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4533736499370808476871256
|
4533736499370808476871256741197245776174678935586689292644987884685126285843092050091982946679729150338886710282741717944765411514411596957428185927821993
|
9907049075889607574134121184071772021478827815482836945364262631662172049150011417453988968445157167191485482728938342761562486321754452133293391185650591
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.866676,
-0.629812,
-0.000228
],
[
2.014396,
0.220055,
0.000059
],
[
0.541446,
-0.097112,
0.00013
],
[
0.151262,
-1.337957,
0.00008
],
[
-1.189181,
-1.585957,
0.000015
],
[
-2.136975,
-0.687226,
-0.000182
],
[
-1.723213,
0.580231,
0.000005
],
[
-0.40278,
1.035445,
0.00061
],
[
-0.129388,
2.219603,
-0.00033
],
[
2.242501,
1.300948,
0.000717
],
[
-1.506528,
-2.620959,
-0.000144
],
[
-2.455093,
1.281759,
-0.000315
]
] |
[
false,
false,
false
] |
C4H3N3O2
|
C4H3N3O2
|
A4B3C3D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.25,
0.25,
0.16666666666666666
] |
[
8,
6,
6,
7,
6,
7,
7,
6,
8,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1491"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1096280311727205317770108
|
10962803117272053177701085556670959861470475909888689211671100713316888536666823483303388970862090395836080012168783440083040758659410978284736392204486783
| 2025-04-16T19:56:37
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,812.649877
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1007319875434350269791124
|
10073198754343502697911243600351811715712597749209747268654639839280175150353366330842518846362695230719880466920822289730215091664444441974153065971061505
|
3427234195843900884545217062782778557103894978434810119382128900739525594699542740936690340205882834122359119806087763866800115231446715043974541209002966
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.79809978,
1.23455985,
-0.05864448
],
[
0.08146895,
-0.01265326,
-0.03225997
],
[
1.24853542,
0.02388251,
-1.04831593
],
[
2.19466723,
-0.91171412,
-0.47069096
],
[
2.0298497,
-1.13797972,
0.86998321
],
[
2.76238971,
-1.79754619,
1.57554048
],
[
0.77798575,
-0.3599638,
1.30896216
],
[
1.21621328,
0.83258626,
2.17387056
],
[
-0.22954596,
2.13845803,
0.1804362
],
[
-1.24120631,
1.3745431,
-1.05071839
],
[
-1.61942514,
1.15524677,
0.66068304
],
[
-0.53854894,
-0.87692072,
-0.29958151
],
[
0.93118255,
-0.28857885,
-2.0487572
],
[
1.67236932,
1.0361819,
-1.13539733
],
[
3.03938223,
-1.20984198,
-0.93253196
],
[
0.15592048,
-1.02040712,
1.9196115
],
[
1.83740911,
1.53840811,
1.61151923
],
[
0.35307074,
1.37927394,
2.56370483
],
[
1.80702376,
0.46968076,
3.01893482
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] |
[
6,
6,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4463"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1038912938642552297797415
|
10389129386425522977974157820641945101500918959574219578510915583659559687016964203694310011735489203071370665410062961219248036754826853271509785221370107
| 2025-04-16T17:41:29
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -2,089.882319
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1127726417581301775510008
|
11277264175813017755100082918528198431146113494684172343555116840086736986294819432173201389578249498011855061412119444241803897780720108624690178437620758
|
1946820573061608881600473889575804249817571276388784492271632819332821275734698979354117251688065210127237609410628132708536449388416454269164156284635121
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.02437417,
1.05870368,
-0.54948174
],
[
-0.38965541,
0.10062728,
0.43406396
],
[
-1.19776616,
-0.89416132,
0.00345868
],
[
-1.57105835,
-1.78661339,
0.80492616
],
[
-2.43823162,
-2.86617194,
0.36763952
],
[
-2.8976474,
-2.90586023,
-1.09564554
],
[
-3.79804243,
-4.10218174,
-1.37504581
],
[
-4.1711494,
-4.05622799,
-2.74444002
],
[
0.61917967,
1.78340658,
-0.04908489
],
[
0.53152147,
0.59862114,
-1.37614121
],
[
-0.9018873,
1.57940876,
-0.95309049
],
[
-1.46195788,
-0.82167462,
-1.05951861
],
[
-1.92246376,
-3.80634522,
0.6095751
],
[
-3.3209098,
-2.85028604,
1.02269317
],
[
-3.44970094,
-1.99395561,
-1.35380993
],
[
-2.03559656,
-2.96070416,
-1.7715583
],
[
-3.26117627,
-5.03588317,
-1.13999059
],
[
-4.68369987,
-4.06338246,
-0.71977626
],
[
-4.74016837,
-4.80983984,
-2.92619122
]
] |
[
false,
false,
false
] |
C5H11NO2
|
C5H11NO2
|
A11B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2631578947368421,
0.5789473684210527,
0.05263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2669"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1096971879535664247428039
|
10969718795356642474280390350332372459812359698734558742553495372841404274268077068703621366391465926405728158177344354912101912021282679764368255705266056
| 2025-04-16T15:43:48
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,357.563362
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1192561130853194685166164
|
11925611308531946851661643625524400699686752820718388191960057139169592641207022283213240142735158060771330516889881640386606532252125840323493439842000651
|
10365697084830013816903647983951911233906450134084438136266659001135652858453450370208964100012241223439826049322876283062784316412317647230109096050862921
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.051661,
-0.590656,
0.000131
],
[
-1.625648,
-0.726779,
0.000076
],
[
-0.936305,
0.445602,
-0.000275
],
[
-1.461141,
1.532379,
-0.000061
],
[
0.500699,
0.201252,
-0.00011
],
[
1.569856,
1.072282,
0.000093
],
[
2.751997,
0.388417,
0.00016
],
[
2.413635,
-0.888719,
0.000025
],
[
1.070477,
-1.058107,
-0.000127
],
[
-3.387144,
-0.052568,
0.89024
],
[
-3.386579,
-0.045431,
-0.885775
],
[
-3.447525,
-1.606366,
-0.00391
],
[
1.528576,
2.150296,
0.000191
],
[
3.101594,
-1.72123,
0.000035
],
[
0.550727,
-1.920235,
-0.000316
]
] |
[
false,
false,
false
] |
C5H6N2O2
|
C5H6N2O2
|
A6B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] |
[
6,
8,
6,
8,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2254"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1094970863336568465857465
|
10949708633365684658574650323198035271832217821321578579979464117821353966932520022178133663853455218469961957758801935359854243943276004181278249933835318
| 2025-04-16T15:44:22
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,343.061874
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2987978968750898168537231
|
298797896875089816853723147777343403185589436211135540623461570376201205974694608874374214002494408118172276821634042675758694229329154468488424428099119
|
4448920139308480986598708979067140045883547325365530042618730726075268569008276475312138089157962419456671255174622748263275563754999023834903952438301683
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.269504,
-0.180457,
-0.179786
],
[
-1.900287,
-0.836203,
-0.005041
],
[
-0.768157,
0.183852,
0.029522
],
[
-0.859791,
1.304208,
-0.433312
],
[
0.38802,
-0.266676,
0.6237
],
[
1.592421,
0.536641,
0.617578
],
[
2.685344,
-0.090936,
-0.137154
],
[
3.545093,
-0.607811,
-0.710049
],
[
-4.0472,
-0.940172,
-0.294213
],
[
-3.521317,
0.441087,
0.684055
],
[
-3.271502,
0.463929,
-1.060932
],
[
-1.868854,
-1.454751,
0.899906
],
[
-1.69369,
-1.513941,
-0.844452
],
[
0.444213,
-1.219353,
0.945337
],
[
1.32116,
1.491022,
0.155143
],
[
1.944833,
0.742548,
1.635384
]
] |
[
false,
false,
false
] |
C5H8N2O
|
C5H8N2O
|
A8B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5,
0.125,
0.0625
] |
[
6,
6,
6,
8,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_829"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1095115764718789473134778
|
1095115764718789473134778666070944001661585705996165677947968325134855452870717612043630639246105154365800155039515759581271326318593200642111931867739102
| 2025-04-16T17:32:32
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,810.622604
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1084933964666728964493069
|
10849339646667289644930691918579656337363764777613092027835621157913493836244675087523971021152521843970699611622601123159130896408003474158153048019685600
|
3797117270103255953064904261587171505879458581847589366012156496564680440875391220183247515406084418127548909384046370172775707872170625928006336778673823
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.09370458,
1.44277521,
-0.01760922
],
[
0.02066649,
0.02641266,
0.01128386
],
[
0.79880887,
-0.48292183,
1.22464836
],
[
0.91847701,
-2.01476285,
1.16036391
],
[
-0.3220165,
-2.74726582,
0.90470253
],
[
-1.48162211,
-2.50235732,
1.75016366
],
[
-1.46762537,
-2.02434096,
0.33499246
],
[
-1.40601327,
-0.52433524,
0.03673067
],
[
0.7952581,
1.81168051,
-0.03654688
],
[
0.52840408,
-0.33290591,
-0.90075486
],
[
1.80726189,
-0.04954062,
1.24281501
],
[
0.29424581,
-0.14945076,
2.13978626
],
[
1.60752924,
-2.27454124,
0.34577497
],
[
1.359488,
-2.40851303,
2.082651
],
[
-2.04273516,
-3.38807297,
2.03898329
],
[
-1.42233309,
-1.7375375,
2.52363024
],
[
-2.01077286,
-2.61290773,
-0.40107029
],
[
-1.95668036,
0.04453688,
0.79474479
],
[
-1.89124231,
-0.31719887,
-0.9209271
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] |
[
8,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1864"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1095475438337002220462837
|
10954754383370022204628377903969076621849920377293462852616841469344617152469488037976074532823345201913373348906667133863333170655595439414895695645780121
| 2025-04-16T21:14:40
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,815.960037
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7309536646330497616691379
|
7309536646330497616691379495153128355082970085677002315290524542252975332531894427621051904377447900161025689988096959302134399893598709393346596090806271
|
3067524137483847626049006222088688345184392763301000096193417375773861329568867321466618538437968538766472091479266397728449881505440631051396290357538860
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.414102,
1.829316,
-0.265925
],
[
0.318626,
1.091051,
0.473147
],
[
-0.865671,
1.021636,
-0.336923
],
[
-1.534655,
-0.144363,
-0.084616
],
[
-2.646274,
-0.500704,
-0.559869
],
[
-0.779971,
-0.892387,
0.817693
],
[
0.582976,
-0.398312,
0.841184
],
[
1.476957,
-1.09532,
-0.105352
],
[
2.171492,
-1.664739,
-0.832647
],
[
1.669113,
1.321842,
-1.199051
],
[
1.081808,
2.844379,
-0.496094
],
[
2.312581,
1.894884,
0.355237
],
[
0.062666,
1.609618,
1.405761
],
[
-3.034259,
0.22649,
-1.155796
],
[
-0.955656,
-1.886036,
0.818761
],
[
1.024353,
-0.473697,
1.839694
]
] |
[
false,
false,
false
] |
C5H7N3O
|
C5H7N3O
|
A7B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.4375,
0.1875,
0.0625
] |
[
6,
6,
8,
6,
7,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1857"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1095303303136888186250298
|
1095303303136888186250298543031335669401642337827080811814104576599248002149294814953352924259006147714592071805686062759897482928187686348602699936425515
| 2025-04-16T21:56:50
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,754.721947
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1056312993305267040288210
|
10563129933052670402882107711674608421103400765603539191792230503014349773077298580055936884310635959550308251245785172371617031009043584428043837767077491
|
12043627595873782269287460504739426352801299592233857615908234983650623019272385699567457237068405778196275398448516332657435946365200193755798121310618069
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.09494974,
1.21532955,
-0.6129195
],
[
-0.05549799,
0.07029855,
-0.10715468
],
[
0.97042104,
-0.59882222,
0.53352705
],
[
0.1714894,
-1.82574605,
0.64500881
],
[
-0.17137986,
-2.19008455,
2.09269478
],
[
-1.50125987,
-1.50513345,
2.31651028
],
[
-1.98046688,
-0.92493297,
1.21557297
],
[
-1.04668077,
-1.07514521,
0.04166038
],
[
0.79787752,
1.70044217,
-0.5072698
],
[
0.63569529,
-2.62115231,
0.06061249
],
[
-0.24017713,
-3.27647478,
2.23284207
],
[
0.61312588,
-1.83274177,
2.77057608
],
[
-1.9921564,
-1.49815889,
3.28330117
],
[
-2.90771235,
-0.36981285,
1.14521886
],
[
-1.50642993,
-1.42729148,
-0.88328143
]
] |
[
false,
false,
false
] |
C6H7NO
|
C6H7NO
|
A7B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] |
[
7,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1964"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_1095582581633149968324435
|
10955825816331499683244359718962681889032334442532233736518427767703081259151207955568862082822652165195493372611401384972932657255878369465399944071248184
| 2025-04-16T17:55:53
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,339.192725
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6189097095486488127630103
|
6189097095486488127630103966096674571466186624777946177996972854420765915098411576836104866125044338650126233245014092416301147101527468881522840338084980
|
3175396445707724831194993664841555419907320222809924726730365766251604814181238705949281763874153751417359052577506342016507503721777633892470994563058195
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.923781,
1.383677,
0.115578
],
[
-1.785654,
-0.059234,
-0.314933
],
[
-0.56728,
-0.674149,
-0.914061
],
[
-1.119905,
-1.120951,
0.457991
],
[
0.10234,
-0.510585,
1.109539
],
[
0.661519,
-0.170337,
-0.255226
],
[
1.782291,
0.15992,
-0.744529
],
[
2.698023,
0.465197,
0.280226
],
[
-0.972915,
1.845291,
0.386995
],
[
-2.347562,
1.967125,
-0.70785
],
[
-2.606952,
1.466599,
0.967882
],
[
-2.702355,
-0.462906,
-0.743153
],
[
-0.598164,
-1.304571,
-1.79587
],
[
-0.100535,
0.299109,
1.814666
],
[
0.685978,
-1.285965,
1.612224
],
[
3.498758,
0.664724,
-0.21632
]
] |
[
false,
false,
false
] |
C5H8N2O
|
C5H8N2O
|
A8B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5,
0.125,
0.0625
] |
[
6,
6,
6,
7,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2278"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5386185496239532900102771
|
5386185496239532900102771075458450685202946386154788234553171132948573484740614428153143784362844934206301519503153993214729756880995467225150466840463601
| 2025-04-17T17:45:49
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -2,033.016033
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1215026049557114105726916
|
12150260495571141057269162810602835082039217614219023121728756492156328841541917950448845630065452395315555167459607136956046591310019304648337889502180196
|
1717392619002286028074023046124469053423147826297085373733042956043852366901629595639994529966880657213195912276392092953421115348074725793656231529463074
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.08507159,
1.47077397,
-0.18653179
],
[
0.0192666,
-0.03711374,
0.05389934
],
[
0.62052378,
-0.28456716,
1.31086191
],
[
-1.42360841,
-0.54199388,
0.00046654
],
[
-2.07731689,
-0.78069514,
-1.0834533
],
[
-1.3114493,
-0.49505057,
-2.21428383
],
[
-2.11127948,
-0.79262279,
1.22285974
],
[
-2.65309345,
-1.00176421,
2.27735117
],
[
1.12671883,
1.79886913,
-0.13649121
],
[
-0.32198105,
1.71554489,
-1.16926996
],
[
-0.48255141,
2.00053857,
0.58343375
],
[
0.56362136,
-0.54953995,
-0.75192907
],
[
0.51325797,
-1.2163879,
1.52771873
],
[
-1.90500621,
-0.74454175,
-2.93094323
],
[
-3.14368835,
-1.18173738,
3.20208305
]
] |
[
false,
false,
false
] |
C5H7NO2
|
C5H7NO2
|
A7B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4666666666666667,
0.06666666666666667,
0.13333333333333333
] |
[
6,
6,
8,
6,
7,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4411"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5385858532477411781347082
|
5385858532477411781347082675026878666357054502796639501484207146900935109560727971896628736273428953537742223620688357613277151224507097797074355407589359
| 2025-04-16T18:28:12
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,590.519255
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1324910652234446337859051
|
13249106522344463378590516838613376065339324589073550834025587261568442891867492394437680900617352051907898727385294608865660108090159394308690619678005729
|
297470698590451681052132597797171299534696929677308600012350303611958887029674279665128744169939790057172495321373927777786926843575534743093277332142337
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1526745,
1.3027655,
0.18257725
],
[
-0.19810119,
-0.02472258,
-0.19119331
],
[
0.5871962,
-0.55268326,
-1.20801103
],
[
1.94391132,
-1.14131353,
-0.85131384
],
[
0.78264251,
-2.04596843,
-1.16743901
],
[
0.44088717,
0.09459995,
-2.49771114
],
[
0.32066657,
0.63346746,
-3.51415473
],
[
1.19209338,
1.35753005,
0.53269095
],
[
0.02053631,
2.00184564,
-0.65287768
],
[
-0.51967054,
1.58172656,
0.99551992
],
[
2.74956774,
-1.05207838,
-1.57014816
],
[
2.23169376,
-1.03824569,
0.18854002
],
[
0.28787293,
-2.54276529,
-0.34142143
],
[
0.77884831,
-2.58395644,
-2.10740591
]
] |
[
false,
false,
false
] |
C5H7NO
|
C5H7NO
|
A7B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35714285714285715,
0.5,
0.07142857142857142,
0.07142857142857142
] |
[
6,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4806"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_5391389396173053611949182
|
5391389396173053611949182018222236795401519220245037262274772013087189487648299581973831352437504578909329560267177830139666551829004568301366588955526525
| 2025-04-16T15:43:44
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,849.629605
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5494972369508459379449306
|
5494972369508459379449306655653770028671364390804425438417482445018259761304516743268021472253360273447973644480792876523441648244737817082556351127444733
|
2820549892707715096127977955254493537139308951443453352167684931440243196322087755677210207985582800733598072750598810179086476710498895229656576521628083
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.868431,
0.149594,
0.749631
],
[
2.048021,
0.086159,
-0.539881
],
[
0.660051,
-0.279425,
-0.312539
],
[
0.104788,
-1.523115,
-0.168315
],
[
-1.171554,
-1.479996,
0.06021
],
[
-1.466529,
-0.134594,
0.0735
],
[
-2.807746,
0.343991,
0.296823
],
[
-0.364701,
0.662207,
-0.150756
],
[
-0.278836,
1.875622,
-0.203315
],
[
2.888441,
-0.820158,
1.256524
],
[
3.899408,
0.438402,
0.524179
],
[
2.445201,
0.889534,
1.434048
],
[
2.025185,
1.066792,
-1.02264
],
[
2.481931,
-0.628972,
-1.246212
],
[
0.672476,
-2.437378,
-0.248464
],
[
-3.174754,
0.029111,
1.278245
],
[
-2.766851,
1.433551,
0.252304
],
[
-3.486895,
-0.030773,
-0.474668
]
] |
[
false,
false,
false
] |
C5H9N3O
|
C5H9N3O
|
A9B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.5,
0.16666666666666666,
0.05555555555555555
] |
[
6,
6,
7,
6,
7,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_953"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5380862187283978390659685
|
5380862187283978390659685437516025230303778648851992975294207778890052557057857664672391000486330126415701577888610490887629525537735302146698923333552941
| 2025-04-16T19:03:17
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,746.941804
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7809595319232119856245645
|
7809595319232119856245645407831678386817810809694771661161124103916094842554757560772228095101111553550564437545809521468351236056210476731670714478256909
|
3929815054636928861373920317744438245685076401059194821542130387792020613541942729510939457314353125854065790042378250500413647629785923115598670146852967
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.11023079,
1.41855477,
-0.14778332
],
[
1.28149787,
0.91174058,
0.07009217
],
[
0.11942524,
-0.06537032,
0.076981
],
[
-0.29839668,
-0.66664687,
1.3473381
],
[
-0.29324091,
-0.14351392,
2.53590715
],
[
-0.78782316,
-1.14609729,
3.36043404
],
[
-1.06966294,
-2.23716545,
2.61431005
],
[
-0.75907296,
-1.94406478,
1.31237007
],
[
-0.58235952,
1.9567174,
0.66564672
],
[
-0.40395324,
1.73017135,
-1.14372658
],
[
1.96107783,
0.86893015,
-0.77347716
],
[
1.74403579,
1.10952586,
1.02984765
],
[
0.01205291,
-0.72618459,
-0.77459902
],
[
-0.90199843,
-1.00410317,
4.42334997
],
[
-1.45907386,
-3.22117047,
2.80770844
]
] |
[
false,
false,
false
] |
C6H7NO
|
C6H7NO
|
A7B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] |
[
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1029"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_5383898429419083689332058
|
5383898429419083689332058423028171161163304770321035844645908703112793081523766146814347973516658106573975650508659843129161256572501517719801268616309396
| 2025-04-17T18:06:06
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,378.835962
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5716633596027989361584756
|
5716633596027989361584756226352389914232814140201751401470566301990226536967852135191860067089400768263843778114143575831370348345812109036825802352469218
|
236273137416646523583062213380079036002596559519797069129356094377143761391538500215460427265110669988474040690744917569966917075634220557452183716400891
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.342576,
0.575533,
1.612682
],
[
0.503698,
0.404784,
0.087817
],
[
0.378654,
1.763041,
-0.635694
],
[
1.829516,
-0.16681,
-0.198106
],
[
2.882068,
-0.585349,
-0.425144
],
[
-0.554661,
-0.605082,
-0.479923
],
[
-0.442142,
-1.899563,
0.059295
],
[
-1.921039,
-0.070604,
-0.306402
],
[
-2.990234,
0.331972,
-0.132977
],
[
-0.649959,
0.974366,
1.841627
],
[
0.478908,
-0.373723,
2.137401
],
[
1.091325,
1.272858,
1.994869
],
[
1.158748,
2.44541,
-0.290805
],
[
0.484207,
1.646822,
-1.717959
],
[
-0.594828,
2.212894,
-0.424477
],
[
-0.369591,
-0.71605,
-1.553501
],
[
-0.776979,
-1.897608,
0.963085
]
] |
[
false,
false,
false
] |
C6H8N2O
|
C6H8N2O
|
A8B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] |
[
6,
6,
6,
6,
7,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3325"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5384627061426520432096040
|
5384627061426520432096040122147584698883142965042592277594661751188973081037716112567495800909785424312888524439511974234831248850890438444029837748768164
| 2025-04-16T22:03:29
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -6,659.226295
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4155539165699095461966030
|
4155539165699095461966030239267515030115332241752158431051753094059606842881330468299463470878234908030623843419279509934241647664675005420383337247644963
|
5523682664256011361448343910327591350321429178307666051942355850450137584604772593555434878786438501583778219617512757544152212648938702425226006657866264
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0,
0.132091,
0
],
[
-0.058579,
1.340345,
0
],
[
1.134295,
-0.610413,
0
],
[
-1.092484,
-0.67786,
0
],
[
2.014359,
-0.132956,
0
],
[
1.099383,
-1.61138,
0
],
[
-1.845305,
-0.075199,
0
]
] |
[
false,
false,
false
] |
CH3NO2
|
CH3NO2
|
A3B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.14285714285714285,
0.42857142857142855,
0.14285714285714285,
0.2857142857142857
] |
[
6,
8,
7,
8,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3892"
] | null |
data/MD/3492/MD_2464610594995880892303492.json
| null | null | null |
{"method_functional": "B2PLYP", "hash": "2464610594995880892303492282372792930755401040451350126711327069036909538543616125926190056157055395490894612276934186413839519756195025814790581938912972", "id": "MD_2464610594995880892303492"}
|
PO_5373988457985490477495789
|
5373988457985490477495789667734811592039350226353233760080984739265629365523174143324119926025757006902847506667113929762217443076010315269012205142994585
| 2025-04-16T18:55:10
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,423.430466
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3941901865801362744608042
|
3941901865801362744608042618644718455168095669706113296218377717083190984596694325629407328263785106436834310919290692382298056185635939309312021839570449
|
11385721689295898606753076213204544965453264600420612481375406084707848194183185880769360008686147891166645217819150255010026690800095568673886347532723288
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.95463,
-0.983924,
-0.464155
],
[
-1.921163,
0.111999,
-0.249409
],
[
-2.315593,
1.116034,
0.828203
],
[
-0.697595,
-0.569028,
0.136623
],
[
0.466145,
0.059366,
-0.11851
],
[
0.570269,
1.192528,
-0.665074
],
[
1.499325,
-0.78828,
0.332239
],
[
2.843903,
-0.532903,
0.266512
],
[
3.354328,
0.463064,
-0.193921
],
[
-3.903711,
-0.543958,
-0.783696
],
[
-2.623713,
-1.686944,
-1.233329
],
[
-3.129571,
-1.540842,
0.461943
],
[
-1.715665,
0.640866,
-1.183943
],
[
-1.539326,
1.874588,
0.944219
],
[
-3.247047,
1.617468,
0.547127
],
[
-2.473059,
0.611279,
1.787081
],
[
1.550184,
1.449298,
-0.761797
],
[
1.197269,
-1.660792,
0.739593
],
[
3.431642,
-1.366424,
0.695177
]
] |
[
false,
false,
false
] |
C5H10N2O2
|
C5H10N2O2
|
A10B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.2631578947368421,
0.5263157894736842,
0.10526315789473684,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1527"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5371594070812769895853019
|
5371594070812769895853019786791459916938978680397001801776834564095719756202143134941391619114725069999077950490827209989097072105826986355810937426109890
| 2025-04-16T21:21:56
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,910.01828
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1258770298095888191991363
|
12587702980958881919913637238995407389590281867694778573811815220329731174058473945065942728860897968823342362933061066790893864423120291367278625842724594
|
5567940301301938557756740112167303897355045556146843627060864045790981528037419097910227365811907524782998508004567789818149620021834377372246809138964422
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.11303913,
1.5124308,
-0.03630822
],
[
-0.02044968,
-0.00256991,
0.0074968
],
[
-1.33514585,
-0.53465949,
0.02062997
],
[
-1.37695085,
-1.93936568,
0.05915513
],
[
-2.86844211,
-2.32806751,
0.00161219
],
[
-3.58628158,
-1.83774778,
-1.17620219
],
[
-2.9991383,
-3.78709904,
0.10426855
],
[
-3.06177171,
-4.93799597,
0.17949532
],
[
0.88814986,
1.95280679,
-0.04499816
],
[
-0.64344774,
1.84038838,
-0.93481271
],
[
-0.65090384,
1.88999345,
0.83771398
],
[
0.5300821,
-0.38626497,
-0.86699865
],
[
0.52592753,
-0.33383091,
0.905237
],
[
-0.84411703,
-2.37958291,
-0.80034349
],
[
-0.91247085,
-2.33023714,
0.97872913
],
[
-3.34908319,
-1.88827892,
0.88492188
],
[
-3.37864832,
-0.84594798,
-1.25882792
],
[
-3.21437584,
-2.28306628,
-2.01142904
]
] |
[
false,
false,
false
] |
C5H10N2O
|
C5H10N2O
|
A10B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.5555555555555556,
0.1111111111111111,
0.05555555555555555
] |
[
6,
6,
8,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3307"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_5370138097247249842824250
|
5370138097247249842824250621708399570877011212799535086495478805189324069787944489828818247223118640139081507818270999976367249623793751925435030000964672
| 2025-04-16T20:42:07
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,940.680553
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2953845470314123747662971
|
2953845470314123747662971517421866922421393823562550636111141927150968709949745509076580837686524853894027346811436603972023212929940940915424162141307482
|
4720737689568695430259381444935608282038384508947288014413568449000224109667640862684450915022291449321209032519914895281948411774616914109925569180719625
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.73955,
-1.047205,
0.000387
],
[
3.212153,
0.398865,
0.012814
],
[
1.759421,
0.48841,
0.000063
],
[
0.553711,
0.562198,
-0.009247
],
[
-0.886752,
0.631147,
-0.026335
],
[
-1.499619,
1.671115,
0.146355
],
[
-1.604874,
-0.661208,
-0.265489
],
[
-2.713102,
-0.982849,
0.693048
],
[
-3.014149,
-0.572729,
-0.670447
],
[
4.832975,
-1.049734,
0.008912
],
[
3.386653,
-1.597508,
0.87644
],
[
3.399928,
-1.577583,
-0.893011
],
[
3.591414,
0.930614,
0.89475
],
[
3.601834,
0.947051,
-0.854794
],
[
-1.027978,
-1.467874,
-0.705424
],
[
-2.912625,
-2.02482,
0.925759
],
[
-2.881966,
-0.275792,
1.500426
],
[
-3.254873,
0.419683,
-0.662223
]
] |
[
false,
false,
false
] |
C7H9NO
|
C7H9NO
|
A9B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3112"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5374410566448365013145226
|
5374410566448365013145226839231192203365238021235743981967533650503607071224242988532979870185310210506255980971261339528756439677805611140996357179867616
| 2025-04-16T16:43:24
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -2,102.363799
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1242343499801187533192727
|
12423434998011875331927279901036868437997481920148395911412893639521107151934942178306025048049534248518930287569555273622136931033102075446524282280476294
|
3025282788948221466807825602869824303525486663009501365886082002555072598149591030077178888515500115017264685791097264196970873134248186748460601047737660
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.024382,
1.53849278,
0.01937275
],
[
-0.00285075,
0.03954943,
-0.01607243
],
[
-0.06495068,
-0.53887703,
-1.1681534
],
[
-0.04367268,
-1.91648935,
-1.17454586
],
[
0.04034997,
-2.69592505,
-0.01233946
],
[
0.05052362,
-3.88053057,
-0.14671544
],
[
0.10610479,
-2.0322257,
1.21783785
],
[
0.08476308,
-0.74838358,
1.19904677
],
[
0.88298509,
1.9282265,
0.49347362
],
[
-0.09237317,
1.93387812,
-0.9947632
],
[
-0.87943431,
1.90036003,
0.60069551
],
[
0.1358345,
-0.2266683,
2.1566141
]
] |
[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
6,
6,
7,
8,
6,
8,
7,
6,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4095"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5374269064252925989230275
|
5374269064252925989230275992472328573218296513921382214588306575453493957503905381833661859639988581676015918335329634388022818250417649326386057775964016
| 2025-04-16T15:23:10
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -9,904.584675
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6368831652139936414709387
|
6368831652139936414709387582460174950535434412703343572029273904595843364122686283364328013706259971863881111260825147622722168151090807780825285232165314
|
696564709150232490309617078006221507213289900158053444722090267771589262030218670491215225750409156952951867733036614938909508309690198762178393937769069
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.679072,
0.335702,
-0.290242
],
[
-1.759036,
-0.71152,
-0.091942
],
[
-0.595115,
-0.279078,
0.206733
],
[
0.472287,
-1.304056,
0.477823
],
[
1.743477,
-1.016975,
-0.34207
],
[
2.123422,
0.439505,
-0.273234
],
[
1.259983,
1.403779,
0.041405
],
[
-0.205162,
1.174329,
0.311376
],
[
-3.474354,
-0.144292,
-0.542876
],
[
0.735078,
-1.253929,
1.543904
],
[
0.077359,
-2.30318,
0.280831
],
[
2.566762,
-1.63967,
0.02705
],
[
1.590567,
-1.314521,
-1.389403
],
[
3.156187,
0.695288,
-0.496291
],
[
1.593917,
2.437656,
0.083135
],
[
-0.819146,
1.758935,
-0.382652
],
[
-0.473889,
1.553712,
1.309627
]
] |
[
false,
false,
false
] |
C6H9NO
|
C6H9NO
|
A9B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705
] |
[
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3092"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1039700839517726421159346
|
10397008395177264211593461396003395532191532442437551074879463011018824093462476060965180189598280164576795578409611407407095259927404318159398592011944386
| 2025-04-16T15:45:17
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,353.620751
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1338328741865573963275772
|
13383287418655739632757724303190894921161134508050735924652607503504669974646535139472793950790603941928616433054173463537744558015456983525620967755854743
|
10642328976060629116733668094180791721813074364651299530275259635343335973018633216981369194127730662267650636545708509103399831777662278394578775157423659
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.522923,
-1.099139,
0.018958
],
[
-1.112783,
-0.768513,
0.01287
],
[
-0.722683,
0.437079,
-0.002303
],
[
-1.56977,
1.689577,
-0.017806
],
[
0.595045,
0.791226,
-0.004191
],
[
1.732882,
-0.043932,
0.001205
],
[
1.481896,
-1.363558,
-0.043025
],
[
2.801815,
0.500538,
0.034117
],
[
-3.200715,
-0.237621,
0.008841
],
[
-2.750848,
-1.723214,
-0.852607
],
[
-2.748131,
-1.69993,
0.907442
],
[
-2.205082,
1.73785,
0.871325
],
[
-0.927164,
2.568257,
-0.041165
],
[
-2.224117,
1.703613,
-0.894047
],
[
0.515877,
-1.682103,
-0.019683
],
[
2.276472,
-1.977972,
-0.008755
]
] |
[
false,
false,
false
] |
C4H8N2O2
|
C2H4NO
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5,
0.125,
0.125
] |
[
6,
7,
6,
6,
8,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1458"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1098717243921298263073107
|
10987172439212982630731075449851563221885379020022049076351099095935456143642570141430984160772263793142790137979699551352652471671380409150017243571044809
| 2025-04-16T18:56:50
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,973.795677
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1033800432213092335102417
|
10338004322130923351024175819257573119158422361457021579461112478962461403404663754549994907604285312065897886422611294859959435761379527212376457433859598
|
10539984715585387620387597676690085639723682314272583255097601844089987301099998210711297708036713878097191159273645674580208460348456513524642289303535396
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.348971,
0.364306,
-0.476351
],
[
-3.005727,
-0.09842,
-0.158205
],
[
-1.894571,
-0.485317,
0.096482
],
[
-0.556679,
-0.973439,
0.421084
],
[
0.505878,
-0.039105,
0.033501
],
[
0.412165,
1.23157,
0.743278
],
[
1.824731,
-0.629955,
0.166253
],
[
2.856587,
0.136469,
-0.648189
],
[
4.023751,
0.213208,
-0.369506
],
[
-5.023193,
-0.47934,
-0.660486
],
[
-4.77412,
0.955907,
0.341775
],
[
-4.349941,
0.990043,
-1.375492
],
[
-0.513653,
-1.215237,
1.502139
],
[
-0.378667,
-1.91655,
-0.110633
],
[
0.557053,
1.122499,
1.834731
],
[
1.174826,
1.922597,
0.370917
],
[
-0.569213,
1.676672,
0.567346
],
[
2.187571,
-0.722344,
1.206095
],
[
1.801433,
-1.644729,
-0.257282
],
[
2.431541,
0.60727,
-1.563682
]
] |
[
false,
false,
false
] |
C7H11NO
|
C7H11NO
|
A11B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35,
0.55,
0.05,
0.05
] |
[
6,
6,
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4381"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5419319382718072476857700
|
5419319382718072476857700788112388217996242749540842298278271371366226128421424178290282953529352667399330825306618495094941754623325126852647468561721610
| 2025-04-16T16:46:17
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,879.00704
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1180273242450895501369178
|
11802732424508955013691780020298013387929914296490160451867229761003403783159165012755773211003572192921724480614560821513829815391479203002413272125026305
|
10215418458602044206956058709708851869157337304631093576647453052704920534325134840488120486959661111769024400965489704495311751812072414531419961834064568
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.00876942,
-0.04359997,
-0.23035825
],
[
-0.04000606,
1.15847475,
-0.05982031
],
[
-1.34047467,
1.95663803,
0.04603164
],
[
-1.17412781,
3.05951213,
0.99076262
],
[
-0.16477785,
3.99713477,
0.57763926
],
[
1.08924779,
4.1035576,
1.41970837
],
[
1.10429229,
3.34912023,
0.10491626
],
[
1.09068186,
1.92039468,
0.07018636
],
[
-1.62987639,
2.27393268,
-0.97283938
],
[
-2.10513045,
1.26696666,
0.40783
],
[
-2.05237677,
3.51581105,
1.19895681
],
[
-0.48728913,
4.88404636,
0.0318045
],
[
1.6148848,
5.0511711,
1.46301094
],
[
1.09687323,
3.5101859,
2.32589789
],
[
1.62273779,
3.81823054,
-0.72769804
],
[
1.96258069,
1.4110087,
0.05400306
]
] |
[
false,
false,
false
] |
C5H8N2O
|
C5H8N2O
|
A8B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5,
0.125,
0.0625
] |
[
8,
6,
6,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_305"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_5422580816966270066435241
|
5422580816966270066435241367480900352238879428256615749389554690250696686233288474646926977706991053271777563459751513147600913854294415867372829038289683
| 2025-04-16T15:42:57
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -2,004.943334
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3523056350806953206782190
|
3523056350806953206782190023888210687375485438986906393746157014914073671224263492943261070242463498852932360396053537220184901154477330465770536881703814
|
2721794329866337814750883350059339934673955212035166836029570828799971198528607117140350472216954244803415432894582999101696955068465533628103348800167391
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03359307,
1.49435411,
0.05004773
],
[
-0.00824516,
0.01016539,
-0.04694574
],
[
-0.03819649,
-0.81001156,
-1.10365728
],
[
0.01055629,
-2.231281,
-0.63950537
],
[
0.00167816,
-3.24272386,
-1.29497072
],
[
0.07083725,
-2.15937111,
0.75691921
],
[
0.06346052,
-0.84277292,
1.20119523
],
[
0.10565817,
-0.46544311,
2.34624475
],
[
0.85949492,
1.85850211,
0.56947406
],
[
-0.08711368,
1.96120483,
-0.93534718
],
[
-0.89038299,
1.82347587,
0.64803041
],
[
-0.08924997,
-0.55946202,
-2.15407405
],
[
0.11222737,
-2.96339767,
1.36239848
]
] |
[
false,
false,
false
] |
C5H5NO2
|
C5H5NO2
|
A5B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.38461538461538464,
0.38461538461538464,
0.07692307692307693,
0.15384615384615385
] |
[
6,
6,
6,
6,
8,
7,
6,
8,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4046"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5425927799000811126799719
|
5425927799000811126799719686626888164717805105935114258997658550757724357738646416596022069906892892473951370395920286929247036113345672603824990425865894
| 2025-04-16T18:57:08
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,816.345321
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1015941382842557769604938
|
10159413828425577696049383918186450274641596145643743780332862715535615250891381532729255706493764441404067055115208219954491766691152565840223592244147813
|
2699716225221348047184452795770662609162228977344659547877607041964774579667213648751328970431339765320537679763068484531978126359076061671480208047966481
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.194615,
-0.881068,
-0.018118
],
[
2.059705,
0.110575,
-0.00578
],
[
2.266663,
1.358553,
-0.002509
],
[
0.786353,
-0.528418,
0.001176
],
[
-0.442067,
0.08789,
0.015242
],
[
-0.613639,
1.284913,
0.019171
],
[
-1.609399,
-0.921709,
0.032511
],
[
-2.914714,
-0.276198,
-0.008646
],
[
-3.966456,
0.197501,
-0.041599
],
[
4.136225,
-0.334379,
-0.022524
],
[
3.16164,
-1.530958,
0.864355
],
[
3.148945,
-1.523184,
-0.905702
],
[
1.388857,
1.878487,
0.005648
],
[
0.796852,
-1.537241,
-0.002954
],
[
-1.517857,
-1.604851,
-0.820607
],
[
-1.540314,
-1.537563,
0.937689
]
] |
[
false,
false,
false
] |
C5H7N3O
|
C5H7N3O
|
A7B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.4375,
0.1875,
0.0625
] |
[
6,
6,
7,
7,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1896"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1096798337434369661382305
|
10967983374343696613823058656028398734118843976013055232761092511699484888782862377279754669629339659033322771373664862092995334428394620232929418396323274
| 2025-04-16T20:59:49
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,421.838235
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7588599239729477726274589
|
7588599239729477726274589027373108510752310000015928634889106956684329139311964345439272610297519004607563234472213627703163011667329756233164385304475587
|
7669103119036246287814701079884547109479362801348758710983024657674359378988404802084435441629658194363031293972421899048169257838494907567051582093539493
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.553074,
-0.902304,
-0.107251
],
[
2.047723,
0.355886,
-0.045789
],
[
2.705569,
1.348461,
0.200288
],
[
0.547587,
0.45073,
-0.350356
],
[
-0.120806,
-0.846864,
-0.267367
],
[
-0.871812,
-1.162032,
0.945664
],
[
-1.579609,
-0.919544,
-0.343651
],
[
-2.4683,
0.298695,
-0.556569
],
[
-2.337338,
1.324936,
0.411675
],
[
3.539289,
-1.041747,
0.032034
],
[
1.941984,
-1.667289,
-0.342336
],
[
0.120279,
1.22038,
0.300656
],
[
0.461362,
0.81952,
-1.379967
],
[
-0.756834,
-2.169825,
1.335827
],
[
-0.935395,
-0.38225,
1.701905
],
[
-1.929996,
-1.786294,
-0.90449
],
[
-2.22977,
0.766624,
-1.51872
],
[
-3.508589,
-0.053789,
-0.626734
],
[
-2.727595,
1.009253,
1.232661
]
] |
[
false,
false,
false
] |
C5H10N2O2
|
C5H10N2O2
|
A10B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.2631578947368421,
0.5263157894736842,
0.10526315789473684,
0.10526315789473684
] |
[
7,
6,
8,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_487"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1097023285150668358261752
|
10970232851506683582617522755434341298536681800216919098649357716992795523807322186647754887997373415206195169868327495813467395355760904640804123202321496
| 2025-04-16T17:17:21
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,355.750424
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1182415357168740095449241
|
1182415357168740095449241502842056041353851854391253087348104465660291567990773858616076560865683952374636806494230280575978689446964912512382550777301567
|
10273264435602282293387836787399946101131293142789750075926220341744888553901369135233726595284319356356817240619551052389412467837024645843022283761014918
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.22152,
2.251664,
0.013225
],
[
-0.026064,
0.761683,
-0.000764
],
[
-1.077156,
-0.112812,
0.003686
],
[
-2.394841,
0.242688,
0.05724
],
[
-0.957281,
-1.457787,
-0.003451
],
[
0.298942,
-2.069724,
0.005542
],
[
1.308441,
-1.280078,
0.002956
],
[
1.29965,
0.202974,
-0.005927
],
[
2.351721,
0.833589,
-0.01346
],
[
0.762446,
2.723896,
0.037456
],
[
-0.746378,
2.613609,
-0.881031
],
[
-0.788515,
2.586272,
0.890228
],
[
-2.625703,
1.174892,
-0.245238
],
[
-3.058533,
-0.4741,
-0.193319
],
[
2.272347,
-1.782314,
0.008672
]
] |
[
false,
false,
false
] |
C5H6N2O2
|
C5H6N2O2
|
A6B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
7,
8,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3579"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1096637207831748800813252
|
10966372078317488008132520595171204071995680618389927242338034582049833344086698884613997241019907776671245567888570221516559753237408140090799581126908772
| 2025-04-16T17:26:05
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,960.452863
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7834153426239150780011508
|
7834153426239150780011508612227722507710441028612901117715656994623010960156085129481146606684574095211827695883784451352662862040087186693852664593559621
|
9456171494412327866669719933020601934162628349685590079841877379034402038862174976962629137259508547957765170774694932160153753925339053137251542715088549
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.790546,
-0.699389,
-0.276828
],
[
3.292055,
-0.538309,
0.598573
],
[
2.922124,
0.120523,
-0.873891
],
[
3.195679,
-1.512439,
-0.741896
],
[
1.23919,
-0.910269,
-0.007894
],
[
0.74647,
0.361415,
0.654606
],
[
0.79872,
1.654629,
-0.193976
],
[
-0.613588,
1.717584,
-0.314849
],
[
-0.791062,
0.571055,
0.585996
],
[
-1.648915,
-0.597696,
0.004945
],
[
-2.746977,
-0.274059,
-0.439654
],
[
-1.073784,
-1.719439,
0.096097
],
[
0.809622,
-1.10495,
-0.985697
],
[
1.166146,
-1.801977,
0.604765
],
[
1.185757,
0.4504,
1.654997
],
[
1.223282,
2.524155,
0.329282
],
[
1.297691,
1.581127,
-1.181266
],
[
-1.217806,
0.909692,
1.538115
]
] |
[
false,
false,
false
] |
C5H9NO3
|
C5H9NO3
|
A9B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.5,
0.05555555555555555,
0.16666666666666666
] |
[
7,
1,
1,
1,
6,
6,
6,
8,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2744"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1097820535430652025436634
|
10978205354306520254366343322399231572299799720629442745801453580108098691458382385528483159291414376852167988218519676026010130569889344403308533414294037
| 2025-04-16T17:18:55
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,252.255696
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1094747189526188439924313
|
10947471895261884399243136366749934421304225777495028670234524920963317426806562840287032993869072579199264738490599372631926831462860061681055556713003091
|
4957412654813479355621655621995803361786423628882193712954032281834999357407869539259776381581228058674600108941778962014984649453849794649708738791208745
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.86779,
-0.331802,
-0.000344
],
[
-1.757318,
0.59937,
0.000038
],
[
-0.575838,
0.123518,
0.000063
],
[
-0.234099,
-1.224153,
0.000324
],
[
1.017615,
-1.776988,
0.000345
],
[
1.988149,
-0.942308,
-0.00016
],
[
1.826895,
0.427655,
-0.000681
],
[
0.594955,
1.075112,
0.000064
],
[
0.508557,
2.276742,
0.000435
],
[
-3.807402,
0.224701,
-0.001803
],
[
-2.86803,
-0.986078,
-0.888179
],
[
-2.869558,
-0.984336,
0.888709
],
[
-0.968409,
-1.912115,
0.000599
],
[
3.002322,
-1.320305,
-0.000103
],
[
2.634106,
1.035896,
-0.000619
]
] |
[
false,
false,
false
] |
C4H6N4O
|
C4H6N4O
|
A6B4C4D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.4,
0.26666666666666666,
0.06666666666666667
] |
[
6,
7,
6,
7,
7,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1119"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1039335468895853964855661
|
10393354688958539648556617907588459709159919764352810070879921568116843218868286545905966502036023819391055402616285995880043519645395914656101445141324944
| 2025-04-16T20:09:21
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,985.288837
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6203822133283967598284807
|
62038221332839675982848072533571027673215675738569744223630483941980378016592948072144426866054157551651196508585192236144547028917454227227185906409898
|
8917535793211638176598470902790538119128132658494988137356543282208302950420451908886125792941943728489142735647607722405950283313127716815456137607505374
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.771154,
-1.327396,
-0.316964
],
[
-2.019286,
0.004094,
-0.401294
],
[
-0.977832,
0.153162,
0.686412
],
[
0.098978,
-0.85759,
0.572011
],
[
1.029142,
0.117688,
0.280251
],
[
2.209413,
0.052632,
-0.129225
],
[
2.815852,
-1.251031,
-0.361003
],
[
0.085622,
1.275485,
0.519195
],
[
-0.087537,
2.175534,
-0.543937
],
[
-2.076113,
-2.168715,
-0.390111
],
[
-3.311906,
-1.420838,
0.631299
],
[
-3.500071,
-1.416108,
-1.127488
],
[
-1.531053,
0.113394,
-1.374779
],
[
-2.715852,
0.8469,
-0.312301
],
[
-1.41756,
0.086598,
1.686282
],
[
3.593828,
-1.427592,
0.390523
],
[
2.103636,
-2.083847,
-0.32581
],
[
3.310213,
-1.245969,
-1.337804
],
[
0.284374,
1.809972,
1.457272
],
[
0.729016,
2.162221,
-1.056685
]
] |
[
false,
false,
false
] |
C6H11NO2
|
C6H11NO2
|
A11B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3,
0.55,
0.05,
0.1
] |
[
6,
6,
6,
8,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1771"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1098116745610351446951608
|
10981167456103514469516085877125020268717652087274006492894292855028662595459931024270340343359595518869999013172441850145996144278093121463258329523952438
| 2025-04-16T21:09:01
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -2,207.608611
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5603483671751393107911203
|
5603483671751393107911203739249172626951275002173791900996348353090437839121709857305208436011089136463537583670056680980574760091898364551808701470770936
|
7690253923954446199726310192779822375072992959183558798355080297787059172657412188877895361714633210609498438723716188656050598546731907652461010462604280
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.09783111,
0.00561272,
0.00273085
],
[
-0.00109928,
1.18383821,
0.00956885
],
[
-1.14980683,
1.91855314,
0.02948771
],
[
-0.8337187,
3.29054561,
0.03145387
],
[
0.45567185,
3.31835387,
0.01283054
],
[
1.0420346,
2.09205448,
-0.00108518
],
[
1.25556289,
4.47646349,
0.0069345
],
[
1.94956293,
5.45682248,
0.00171119
],
[
2.56030751,
6.32721315,
-0.00285326
]
] |
[
false,
false,
false
] |
C4HNO3
|
C4HNO3
|
A4B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.1111111111111111,
0.1111111111111111,
0.3333333333333333
] |
[
8,
6,
8,
7,
6,
8,
6,
6,
1
] | 9
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2894"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1097309743536583640703113
|
10973097435365836407031134617413299447306853592138388863080422712373222487573108172757534245983291884975690739400610480309712674244126131651462512898009461
| 2025-04-16T21:09:01
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,841.913925
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6900448928018731598258428
|
6900448928018731598258428453546039749332718201503607848202504893434983306020144196405779375913224398997308417552710259761233213207987345590103802038653003
|
4090871260951503348264472477927931239026700124927761224006223354724443369633387295172169563824270595333401202346154533475948350804369696700251331454958380
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.24594305,
1.49891562,
-0.05989863
],
[
-0.07200356,
0.13849256,
-0.02219983
],
[
-1.08535304,
-0.90468136,
-0.22748058
],
[
-0.75620482,
-1.56296723,
-1.58531967
],
[
0.72989942,
-1.65608125,
-1.50929278
],
[
1.05561328,
-0.82695581,
-0.60101831
],
[
1.43453592,
-1.39762051,
0.70883817
],
[
-0.01886284,
-0.91872572,
1.00516682
],
[
0.5018161,
1.92483448,
0.37508822
],
[
-2.10959141,
-0.75709913,
0.10901633
],
[
-1.10819233,
-2.59403727,
-1.68714924
],
[
-1.16887308,
-0.98026374,
-2.42245685
],
[
1.99909392,
-0.73532348,
1.25304401
],
[
-0.38287823,
-0.97958639,
2.02643121
]
] |
[
false,
false,
false
] |
C5H6N2O
|
C5H6N2O
|
A6B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.35714285714285715,
0.42857142857142855,
0.14285714285714285,
0.07142857142857142
] |
[
8,
6,
6,
6,
7,
6,
7,
6,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3643"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1097290158945150409504414
|
10972901589451504095044147531324897486068436449490532390685803628391489608424781222052755462244344659492549161949754695606135803505015601905545540016259085
| 2025-04-16T16:32:15
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,951.556322
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1050250646571666014234170
|
1050250646571666014234170623007543395527580029378218714413955546797810341185517805485577870233379990086258508514893823623864473451180555944047688324738711
|
11523624681007765801349946849762540889349018365028823650325105637052384638090166747977713988628411215344982468443802800008213809096612001369319840757007145
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.266692,
0.883974,
-0.076889
],
[
1.837924,
-0.452581,
-0.035405
],
[
0.819668,
-0.77779,
1.097993
],
[
-0.315375,
-0.552043,
0.06778
],
[
0.722864,
-0.810711,
-1.066807
],
[
-1.66326,
-1.153663,
0.159599
],
[
-2.352547,
0.146373,
-0.077479
],
[
-0.979049,
0.819729,
0.021765
],
[
-0.56081,
1.944754,
0.046276
],
[
1.494781,
1.466672,
-0.005318
],
[
2.740448,
-1.065024,
-0.071424
],
[
0.856479,
-1.826864,
1.404149
],
[
0.841472,
-0.134349,
1.981008
],
[
0.667846,
-0.2014,
-1.972494
],
[
0.740842,
-1.872365,
-1.333916
],
[
-1.85102,
-1.858019,
-0.544663
],
[
-2.811802,
0.278593,
-1.066247
],
[
-3.08419,
0.420711,
0.689536
]
] |
[
false,
false,
false
] |
C6H9NO2
|
C6H9NO2
|
A9B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] |
[
8,
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2317"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1097544627289248420081997
|
10975446272892484200819975859041370868126211594562033417919250838517201779764218883926868473838642437902981753789423190758313404366969893356393744369340469
| 2025-04-16T16:42:03
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,952.312283
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4916238266918146846004016
|
4916238266918146846004016733354642099538783509716729915475701918517128057689457712616887970724489843844008749018362389138416882608869285895337210748842995
|
11738769036088050790452627287046011965417269686587844436850897456671391068476992147577346302905922673043031486398516605385182360408338229894375652118773410
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.525243,
1.91813,
-0.715092
],
[
-0.743762,
1.141393,
0.559895
],
[
-1.594849,
-0.11135,
0.644617
],
[
-2.299607,
-0.734205,
-0.537239
],
[
-0.155726,
-0.16779,
0.772735
],
[
0.750716,
-0.913887,
0.080992
],
[
0.594607,
-2.068138,
-0.272766
],
[
2.113967,
-0.250825,
-0.147439
],
[
2.373107,
0.902411,
0.073292
],
[
-0.557697,
1.280095,
-1.601571
],
[
-1.299853,
2.685353,
-0.816472
],
[
0.448857,
2.411972,
-0.68972
],
[
-0.727179,
1.760094,
1.456259
],
[
-2.108915,
-0.262667,
1.593519
],
[
-1.785303,
-0.540172,
-1.480062
],
[
-2.356884,
-1.818561,
-0.413552
],
[
-3.318143,
-0.339486,
-0.609901
],
[
2.846165,
-0.971807,
-0.566268
]
] |
[
false,
false,
false
] |
C6H9NO2
|
C6H9NO2
|
A9B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] |
[
6,
6,
6,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3422"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1097776382684622440410015
|
10977763826846224404100150077061078535723230603587329926988847203237300813075738828474434827104790388652758139489320950404501464733190329592203418812749786
| 2025-04-16T18:29:57
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -9,939.035013
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1898887206702446291605435
|
1898887206702446291605435662224133505764637901913273436594707151532259785223356495975925958134493830527912512249486943160024133470516197845517145296360212
|
1440913864077365721712327827631241381417062101106976242324542650670394369413974230880821537870326619510330419598076789423250080206856688154573653218602979
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.974076,
1.888909,
0.698092
],
[
-0.349871,
1.044839,
-0.40149
],
[
1.191759,
1.118572,
-0.614142
],
[
1.255702,
-0.425806,
-0.414463
],
[
2.168064,
-0.960895,
0.679226
],
[
-0.183006,
-0.384869,
-0.090154
],
[
-1.126623,
-1.352552,
-0.054983
],
[
-2.325457,
-1.150013,
-0.048559
],
[
-0.423357,
1.776829,
1.637591
],
[
-0.964789,
2.946847,
0.414515
],
[
-2.009234,
1.580637,
0.863717
],
[
-0.914634,
1.175698,
-1.332902
],
[
1.522583,
1.484261,
-1.586393
],
[
1.708753,
1.672222,
0.173435
],
[
1.445709,
-0.960799,
-1.354195
],
[
1.995021,
-0.433311,
1.622126
],
[
2.000424,
-2.029214,
0.849782
],
[
3.217028,
-0.827861,
0.393277
],
[
-0.682529,
-2.369526,
-0.014846
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] |
[
6,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1415"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1097904770524467377650272
|
10979047705244673776502726067369307079957087172615087634960633598948404068141100465655498832961166674134238878194231198162572141461215343793492372495295073
| 2025-04-16T17:26:05
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,357.09812
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1614695140299284218896707
|
1614695140299284218896707380632955944608768249145608967353866072239481734334577378941060824798390909675978467242911790955677936791687823068961520404602034
|
6562254770231160024088390800183491225722391268869279871465602976099000298791799969223909561768348998930313227590926507777173173610030142417664599287727374
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.219269,
1.929581,
-0.000074
],
[
0.186022,
0.532853,
0.000019
],
[
1.52535,
0.129143,
0.000254
],
[
2.484944,
0.859166,
-0.000036
],
[
1.442427,
-1.39919,
-0.000067
],
[
0.022048,
-1.736551,
-0.00001
],
[
-0.602549,
-0.611565,
0.000016
],
[
-2.090657,
-0.594626,
-0.00008
],
[
-2.765055,
0.404852,
0.000062
],
[
-0.810885,
2.167778,
0.886049
],
[
0.702507,
2.514508,
-0.000094
],
[
-0.810875,
2.167664,
-0.886232
],
[
1.943024,
-1.819391,
-0.879601
],
[
1.943167,
-1.819714,
0.879229
],
[
-2.514349,
-1.617162,
0.000081
]
] |
[
false,
false,
false
] |
C5H6N2O2
|
C5H6N2O2
|
A6B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] |
[
6,
7,
6,
8,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_5069"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5412997902039098793865839
|
5412997902039098793865839276154875465184079768571700470510704948072962688100618702172865369426081245311590807077754907950258213072766688903775030170106062
| 2025-04-16T20:35:09
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,941.162222
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1185912296341740972112348
|
1185912296341740972112348947195132102498246487010211824358207688997798633941428807569066087121313988901915056219764809593524267204981718569184644709041103
|
2665865662309775680968307566453796893682770716260840079891654069859948059288191358055069187543426845186266119259711366816729506251241935796587277895964630
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.676104,
-0.230092,
-0.292876
],
[
1.255147,
-0.271575,
0.167726
],
[
0.422136,
0.746152,
0.399785
],
[
0.031088,
2.119075,
-0.104173
],
[
-1.327908,
1.526338,
-0.398019
],
[
-1.019153,
0.371663,
0.504605
],
[
-1.003315,
-1.09918,
0.028303
],
[
-1.887067,
-1.742791,
-0.459971
],
[
0.465281,
-1.571168,
0.267768
],
[
3.349577,
-0.68856,
0.442478
],
[
2.802277,
-0.79502,
-1.225143
],
[
3.013787,
0.796185,
-0.461327
],
[
0.005025,
2.898296,
0.670157
],
[
0.559293,
2.505377,
-0.981835
],
[
-2.097367,
2.100477,
-0.066712
],
[
-1.493741,
0.433691,
1.495687
],
[
0.761104,
-2.314485,
-0.480751
],
[
0.528213,
-2.067255,
1.246517
]
] |
[
false,
false,
false
] |
C7H9NO
|
C7H9NO
|
A9B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] |
[
6,
6,
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2554"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5414396117541716758752992
|
541439611754171675875299295739897835688577331906993061800539979334780479800151549833310399323741160893842942524282204587814097214775938387894429603199507
| 2025-04-17T18:37:27
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,941.369589
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3788126201669812006736118
|
3788126201669812006736118395337719862366389127117406852982424183210386096069793117075767673977577509012699354089180861656394085982488546487089706317871005
|
9147775320553650490251557319881160970950469615134500162449623978334080476756080443544505037461005959457377317005948820606635703759870658639790028008859121
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.988677,
0.159018,
-0.052237
],
[
-1.672117,
-0.602344,
0.005629
],
[
-0.494115,
-0.22374,
-0.929824
],
[
-0.152115,
1.006576,
-0.012464
],
[
1.292112,
1.17675,
0.088517
],
[
1.788152,
-0.123646,
0.027397
],
[
2.936187,
-0.480495,
-0.071118
],
[
0.499023,
-0.935432,
0.068446
],
[
-0.532194,
-0.150387,
0.958798
],
[
-2.851243,
1.243474,
-0.093167
],
[
-3.565711,
-0.13445,
-0.935932
],
[
-3.602368,
-0.063307,
0.827442
],
[
-1.857228,
-1.681138,
0.046015
],
[
-0.452745,
-0.271107,
-2.020354
],
[
-0.716026,
1.935121,
-0.049283
],
[
1.783378,
1.923249,
-0.379507
],
[
0.570916,
-2.019936,
0.110011
],
[
-0.53099,
-0.105466,
2.049636
]
] |
[
false,
false,
false
] |
C7H9NO
|
C7H9NO
|
A9B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] |
[
6,
6,
6,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_878"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5417752751513193963821013
|
5417752751513193963821013850400454493036550751714133427790074939630400072438472227003084958590307856168209033045690180347276044857794921518260419298802940
| 2025-04-16T18:29:58
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,887.498801
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3406265373725566385835891
|
340626537372556638583589110389043533051164285971641860569219057544662131028913907393033571881409875912513464338902251361485502383327334030864981123062434
|
539664874662255726425764723904272353084393901269178316302541618015677873540921469671462092955980355556707649904055233023875282226824548994213614201522517
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.10607357,
1.41015672,
-0.18928986
],
[
-0.05176978,
0.01127745,
-0.32672724
],
[
-1.21758914,
-0.62626006,
0.15832241
],
[
-1.04527316,
-2.10671798,
0.0390636
],
[
-2.04932342,
-2.8720511,
-0.38364872
],
[
-1.55860681,
-4.12514803,
-0.33362665
],
[
-0.27385873,
-4.17663168,
0.09571387
],
[
0.09925989,
-2.87661261,
0.35328188
],
[
0.83251217,
1.81353264,
-0.57712596
],
[
-0.94233232,
1.8462252,
-0.7587872
],
[
-0.21661022,
1.71486225,
0.86425222
],
[
-1.38468742,
-0.34009955,
1.2124032
],
[
-2.1108826,
-0.31741213,
-0.40592866
],
[
-2.14608876,
-4.88918996,
-0.61995756
],
[
0.25948469,
-5.11062416,
0.17736644
],
[
1.05472427,
-2.52214855,
0.70137677
]
] |
[
false,
false,
false
] |
C5H8N2O
|
C5H8N2O
|
A8B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5,
0.125,
0.0625
] |
[
6,
8,
6,
6,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4242"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5417191297008270061157420
|
5417191297008270061157420261371526981641876583782960001999900226811682469659397654888603147470056092107750162945150431447017168935227309111693161626720126
| 2025-04-16T19:57:32
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -5,727.373261
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1201222522770696995303470
|
12012225227706969953034702207845837480491285378564434364348034795174862412033774261606546982956108051383836792247465883477493518501262567743277906422333596
|
6583228924842560552269484640568456593164612535816078606006876607286492102214021089855031854980455394994792033216883796683611535517844722064203330058008525
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.367011,
-0.561353,
0.120309
],
[
-0.635056,
0.651365,
-0.270478
],
[
0.788189,
0.55695,
0.266177
],
[
1.416128,
-0.634734,
-0.165949
],
[
-1.671971,
-0.506189,
1.084843
],
[
-2.193221,
-0.694501,
-0.447046
],
[
-1.101123,
1.584472,
0.070833
],
[
-0.596904,
0.678804,
-1.360567
],
[
1.385913,
1.395484,
-0.094144
],
[
0.769312,
0.613551,
1.365015
],
[
0.729257,
-1.314169,
-0.107699
]
] |
[
false,
false,
false
] |
C2H7NO
|
C2H7NO
|
A7B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.18181818181818182,
0.6363636363636364,
0.09090909090909091,
0.09090909090909091
] |
[
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 11
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2523"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5419492301194823772202318
|
5419492301194823772202318092802232209093404866086529274057463338417136906833913832628956842678470924012005493947241516215283845243259815029667971164465631
| 2025-04-16T16:20:59
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,754.398105
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2909166925644625653771419
|
2909166925644625653771419547057321205305270467502955041456259945267528096739959088270385299145979069193891046220861697967765517591941979537714986988764033
|
894446542539967938795986394278818106899734532617824268120193599535206046151828164553848893164376850174018501246455584813829840995523890896000659857885917
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.13397656,
0.07489604,
-0.44436915
],
[
-0.00090398,
1.15308243,
0.06756693
],
[
1.30857057,
1.94128131,
0.04943282
],
[
2.50528367,
1.13292607,
-0.5423696
],
[
2.23086824,
1.77103971,
-1.9290626
],
[
1.34364444,
2.84559224,
-1.25162052
],
[
1.4958358,
2.630741,
1.31444973
],
[
1.63920579,
3.17969886,
2.32233123
],
[
-0.84592152,
1.68163522,
0.55697489
],
[
3.45346339,
1.44791881,
-0.10467654
],
[
2.39732623,
0.05136273,
-0.46213681
],
[
3.09579781,
2.14032602,
-2.48129077
],
[
1.65436142,
1.10671593,
-2.57506098
],
[
0.37423095,
3.07460955,
-1.70017229
],
[
1.87095365,
3.77969585,
-1.05164445
]
] |
[
false,
false,
false
] |
C6H7NO
|
C6H7NO
|
A7B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] |
[
8,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_5208"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5394922952840263501431057
|
5394922952840263501431057462730046394842568209515472299938880745589726650498949370895438268054864412763518020151982135945926294288512143038458327569038257
| 2025-04-16T20:25:42
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,598.636262
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1179483179468320072542758
|
1179483179468320072542758620447288446586125718363706811254826263721613570877436063578221980097239754488193866238860083902477255232817643405012394776827771
|
3205021597016084773826896365215006246662994923495775880733906659649832015474539365142524679041172648967392489475695341459925429745827514656157615813437279
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.02877406,
1.15588707,
0.57812081
],
[
-0.0291193,
0.03150134,
0.02887228
],
[
-1.13060828,
-0.97213558,
-0.25333883
],
[
0.00387831,
-1.77551654,
-0.87880989
],
[
0.36690714,
-3.21453988,
-0.80172464
],
[
0.10019494,
-2.54342676,
-2.14749637
],
[
0.96360524,
-0.73894835,
-0.55209588
],
[
0.98194123,
1.52273917,
0.57216228
],
[
-1.59229423,
-1.40364255,
0.6367801
],
[
-1.90428653,
-0.61856053,
-0.93750093
],
[
1.39700667,
-3.45453762,
-0.56237779
],
[
-0.3666362,
-3.91240821,
-0.41168452
],
[
-0.81574784,
-2.7823344,
-2.67779015
],
[
0.95697465,
-2.3473084,
-2.78267836
]
] |
[
false,
false,
false
] |
C5H7NO
|
C5H7NO
|
A7B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35714285714285715,
0.5,
0.07142857142857142,
0.07142857142857142
] |
[
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_59"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5413723589733816855191058
|
5413723589733816855191058769586012888965988562247013520278297997149411366880795773774851335836726079176693748210945425310807499761296782758411688174094479
| 2025-04-16T17:44:15
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,849.931582
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9954993196151344960132416
|
9954993196151344960132416995611909120532038280537381560660275842621877853345708171985653983633528911025792514708625188474037211983927107608602216766706411
|
11959680992465526160994494005771655603287237203165483861318750086505434211135359132668699190283331867801022133676171120311880465852646755118586882737464183
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.868418,
0.513996,
0.074055
],
[
1.480769,
0.058574,
-0.378686
],
[
1.077197,
-1.247747,
0.312686
],
[
-0.309702,
-1.560643,
-0.014397
],
[
-1.264571,
-0.601127,
-0.044659
],
[
-2.462,
-0.817589,
-0.143223
],
[
-0.709236,
0.816776,
0.011405
],
[
-1.689012,
1.732989,
0.252868
],
[
0.51955,
1.134939,
-0.150404
],
[
2.875699,
0.71215,
1.150867
],
[
3.627934,
-0.24343,
-0.147076
],
[
3.138566,
1.440543,
-0.437695
],
[
1.520514,
-0.135709,
-1.462952
],
[
1.711272,
-2.072916,
-0.024136
],
[
1.209897,
-1.146808,
1.400883
],
[
-0.644719,
-2.511234,
0.043241
],
[
-2.630143,
1.406041,
0.093661
],
[
-1.474332,
2.698246,
0.063732
]
] |
[
false,
false,
false
] |
C5H9N3O
|
C5H9N3O
|
A9B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.5,
0.16666666666666666,
0.05555555555555555
] |
[
6,
6,
6,
7,
6,
8,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2290"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5406971072190568724684110
|
5406971072190568724684110760558694228014349264004870104871497586127451338865860792220170043090342801572495543772032053964672672285472918111986162673932923
| 2025-04-16T20:46:05
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,379.089642
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1292993278849264918360791
|
12929932788492649183607912951771599668078488296892109225896275868258385649533430616854915656363218652709167746592099084286851289645965809866881879236939953
|
1813318091174915150912483419143216252092832250777500111950844935759604371379543240052047776509475201635718964571773392117433505580752534475097131059182865
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.921874,
-1.356467,
0.65193
],
[
-1.310201,
-0.618587,
-0.401257
],
[
-1.704334,
0.896102,
-0.420741
],
[
-0.520178,
1.67365,
0.205749
],
[
0.559671,
0.712428,
0.054746
],
[
1.870688,
0.850988,
0.267772
],
[
2.351827,
-0.380173,
0.050347
],
[
1.339031,
-1.303103,
-0.292668
],
[
0.181991,
-0.545659,
-0.28128
],
[
-1.427788,
-1.185369,
1.460803
],
[
-1.646413,
-1.112256,
-1.316492
],
[
-1.847474,
1.219478,
-1.455472
],
[
-2.642937,
1.046268,
0.114516
],
[
-0.288035,
2.603055,
-0.318974
],
[
-0.672864,
1.912252,
1.264299
],
[
3.413496,
-0.55888,
0.142198
],
[
1.445679,
-2.350111,
-0.52485
]
] |
[
false,
false,
false
] |
C6H8N2O
|
C6H8N2O
|
A8B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] |
[
8,
6,
6,
6,
7,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1203"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5409832822577737076889164
|
5409832822577737076889164202443115748783330381901504467837107241118084164439076304315009203494687346517701338072798270294037531526038657734257080947265609
| 2025-04-16T18:26:34
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,411.917897
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1253117679973304598444525
|
12531176799733045984445258028431021879079867861673490410526022964046261203303204623618741281533319866851628963675052559291654507631511954434733621165728588
|
10371096548281997107464959476397216506272908314312488750404276387334388988633655561423149082773739761302680768110742831366532227675145640676017353603466681
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.964172,
-0.544091,
0.289182
],
[
-2.067614,
0.684526,
0.267223
],
[
-0.999105,
0.583322,
-0.697277
],
[
0.078515,
-0.142651,
-0.326685
],
[
0.317013,
-1.503691,
-0.268144
],
[
1.664265,
-1.594542,
0.131818
],
[
2.222795,
-0.399288,
0.302658
],
[
1.238401,
0.482925,
0.021763
],
[
1.487402,
1.905329,
0.090385
],
[
-3.361154,
-0.747732,
-0.709401
],
[
-2.419929,
-1.425419,
0.638046
],
[
-3.806003,
-0.37471,
0.968693
],
[
-2.63176,
1.56863,
-0.042572
],
[
-1.641618,
0.879869,
1.259289
],
[
-0.371935,
-2.294791,
-0.510716
],
[
2.254591,
-2.484982,
0.293506
],
[
0.649912,
2.424094,
-0.376674
],
[
1.589533,
2.235354,
1.129081
],
[
2.410377,
2.138373,
-0.444657
]
] |
[
false,
false,
false
] |
C6H10N2O
|
C6H10N2O
|
A10B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5263157894736842,
0.10526315789473684,
0.05263157894736842
] |
[
6,
6,
8,
6,
6,
6,
7,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4508"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1099804184386598318180602
|
10998041843865983181806028239726390892295328968278480520932841054382946619273641778896383284424021028698384468291613063460940586252842219739730423957358246
| 2025-04-16T21:14:40
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -2,126.384453
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4678490420382598886481058
|
4678490420382598886481058036640608339014614151287245076730952233509644131598155065066115508997564222632768618444196294050783212211183656294809208098142798
|
1797964730081824044317083183630220713342285983763315687588253237876215341766147958630145078854542669654761162507365937227477188164400057047574807322233802
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0794586,
1.55537882,
-0.02369671
],
[
0.03039049,
0.02412979,
-0.00804244
],
[
0.78396016,
-0.33514116,
1.14876435
],
[
-1.30744343,
-0.59309123,
0.05626477
],
[
-2.33375617,
-1.10989099,
0.17510051
],
[
0.71677053,
-0.42359577,
-1.33705618
],
[
1.98399649,
-0.86730557,
-1.16598907
],
[
0.1371712,
-0.33115434,
-2.39672826
],
[
0.92765294,
1.98018641,
-0.00906258
],
[
-0.59495394,
1.87792821,
-0.92910289
],
[
-0.62380997,
1.89868783,
0.8578333
],
[
0.58464027,
-1.25142473,
1.374088
],
[
2.41180451,
-0.82356908,
-0.25658533
],
[
2.53335123,
-1.08744329,
-1.98031342
]
] |
[
false,
false,
false
] |
C4H6N2O2
|
C2H3NO
|
A3B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] |
[
6,
6,
8,
6,
7,
6,
7,
8,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3257"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1099740942436605823188194
|
10997409424366058231881940838791416231288933827772686271164351286227078058010192580325434244078464464739215152609441989126767725415670687992277340309647812
| 2025-04-16T16:55:31
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,812.583272
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8509536725686268108180317
|
8509536725686268108180317871539742929069329428083545610701135897178646324194016798593075317001948310576562914661817120800649766760286239387840259859622690
|
6313327525908634143300027721146428743974083382608199856808945064917296259900460853689951849169998204228976498672264849836359361220999124354543401542487124
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.06005791,
1.457698,
0.02444338
],
[
0.02975685,
0.01086882,
-0.07783138
],
[
-1.24423321,
-0.70007499,
-0.01522242
],
[
-1.1367679,
-2.16932493,
-0.41274923
],
[
0.03749813,
-2.8205992,
0.31499961
],
[
1.32738282,
-2.10296611,
-0.08554255
],
[
1.27052802,
-0.57808377,
-0.02326242
],
[
2.30095776,
0.07378053,
0.03198485
],
[
0.94895762,
1.86499512,
-0.00292767
],
[
-0.64770232,
1.86419077,
-0.80751384
],
[
-0.5469364,
1.7554766,
0.96308665
],
[
-1.65612887,
-0.62164564,
1.00476465
],
[
-1.95317192,
-0.18141994,
-0.67327746
],
[
-2.08382048,
-2.66677268,
-0.18039334
],
[
-0.98702663,
-2.24936828,
-1.4967407
],
[
-0.11528126,
-2.74454056,
1.39945676
],
[
0.10597303,
-3.88787026,
0.08063761
],
[
2.18019423,
-2.40241691,
0.52831359
],
[
1.59087074,
-2.35918313,
-1.12029461
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] |
[
6,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2414"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1040242032907762182008406
|
10402420329077621820084069681422674146912901089943940796002108947333858465321707701116917176240449752198238573189141551647656898239343525052363417512475432
| 2025-04-16T17:06:11
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,852.041411
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6627154066110977582739015
|
6627154066110977582739015175657874341009237530597237243653620717193488275479268380261258653307264945014846135286822692324182687324213351492395577582017071
|
3675998952829467582125470535332385714259775622066792521555310924809862351656206626130528225605879783529012067597007193759210105665282355753338375176320979
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.30778746,
1.38533831,
0.07733978
],
[
-0.04800637,
-0.03630865,
0.24132174
],
[
1.24765698,
-0.54878852,
-0.19243159
],
[
0.89587585,
-0.51971129,
1.26056891
],
[
1.63588255,
0.44971755,
2.16815545
],
[
0.43833653,
-1.80986544,
1.9266231
],
[
-0.63625093,
-1.59678165,
2.99749256
],
[
-1.08141596,
-2.81619645,
3.57252827
],
[
0.57995176,
2.03090276,
0.15945168
],
[
-0.7454731,
1.5472295,
-0.91329636
],
[
-1.03875899,
1.71210524,
0.8243258
],
[
1.23408888,
-1.48054258,
-0.75400873
],
[
1.98910305,
0.1731489,
-0.5356173
],
[
2.05732458,
1.29478551,
1.62031416
],
[
0.98323242,
0.85037719,
2.95142239
],
[
2.46520379,
-0.06536661,
2.66449722
],
[
0.02687008,
-2.46882336,
1.15234159
],
[
1.29487547,
-2.32926874,
2.3743176
],
[
-0.24058513,
-1.01185033,
3.83417994
],
[
-1.47149365,
-1.02643974,
2.56277877
],
[
-1.49115788,
-3.33433502,
2.87239507
]
] |
[
false,
false,
false
] |
C6H13NO
|
C6H13NO
|
A13B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.2857142857142857,
0.6190476190476191,
0.047619047619047616,
0.047619047619047616
] |
[
6,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4097"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_1099555286014454687652598
|
10995552860144546876525985759335915755843146365463101949645197975581872759595437776995283682201612018972515711072252235146196250741055870066633623206030093
| 2025-04-16T20:47:27
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,941.990737
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7152630018346052262434741
|
7152630018346052262434741171959091183247565225254523911323364388333962101020295803708726028380278731822030962920095829993106868814143177896954244243933427
|
12145913177323814459954157702000131453825577468657346239007802649921702056784391240416767431560677471903079553933871067612679620045078390638241608482265004
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.901761,
-0.143642,
-0.242034
],
[
-1.432277,
0.090224,
-0.145333
],
[
-0.786206,
1.259309,
0.012381
],
[
0.679922,
1.050706,
0.072752
],
[
1.553083,
1.884671,
0.14207
],
[
0.905001,
-0.46153,
-0.019201
],
[
2.175987,
-0.973785,
-0.633444
],
[
0.274743,
-1.141628,
1.152967
],
[
-0.444708,
-1.044786,
-0.152909
],
[
-3.240677,
-0.784097,
0.581908
],
[
-3.466273,
0.790961,
-0.210904
],
[
-3.154097,
-0.670587,
-1.170725
],
[
-1.238879,
2.238002,
0.109579
],
[
3.039778,
-0.626224,
-0.05869
],
[
2.190639,
-2.068111,
-0.662955
],
[
2.29273,
-0.602586,
-1.65653
],
[
0.695247,
-2.070602,
1.222731
],
[
-0.642085,
-1.951703,
-0.715002
]
] |
[
false,
false,
false
] |
C7H9NO
|
C7H9NO
|
A9B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] |
[
6,
6,
6,
6,
8,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3096"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1099542725110646193425523
|
10995427251106461934255230244220336872690541283716241400169757842232323772805183756577446242896718543489511807490779550602988805714193191859299114642539950
| 2025-04-16T18:36:30
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,758.860584
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2421728627775415279498986
|
2421728627775415279498986468299825517555397957393251034524411150254264816778784342810810404630083378266753905261989696419530177609296677798237149582681169
|
4488425800208260969909625901908633896936659462767936917353618991373925807161660168450715381849234678400422248515628888459919658922183643345357885625368849
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0622958,
0.00224924,
-0.0010658
],
[
0.02184666,
1.19209338,
0.00769529
],
[
1.24788982,
1.90084158,
-0.00037741
],
[
2.4593405,
1.32689598,
-0.0182527
],
[
3.28338055,
2.35992398,
-0.01948087
],
[
2.52548765,
3.55785947,
-0.00169042
],
[
1.24256101,
3.2467509,
0.01007717
],
[
-0.81181076,
1.91164738,
0.02210812
],
[
4.35274715,
2.21768644,
-0.03249852
],
[
2.85213287,
4.58586029,
0.00262931
]
] |
[
false,
false,
false
] |
C3H3N3O
|
C3H3N3O
|
A3B3C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3,
0.3,
0.3,
0.1
] |
[
8,
6,
7,
7,
6,
6,
7,
1,
1,
1
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3629"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1099943167969303977905781
|
10999431679693039779057815493050760250247631632596129121872471970351269699571800912579706203671027730741731928247603015674817037786831124839611714922051080
| 2025-04-16T18:24:30
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,848.656105
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1015351177847880427755515
|
10153511778478804277555158035017586596547142412139177003636926381882267329639245001620291071954055749118375258899725188809353191808859434139968604738199290
|
6210981477361599562907650645803231759803115509059263687949419854668296829877410332778217572142150839796506189757892573092437460529545387789916435194183505
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.059546,
-1.278424,
0.196687
],
[
-0.802336,
-0.756777,
0.066618
],
[
0.18869,
-1.561035,
0.0621
],
[
1.578967,
-1.307092,
-0.172451
],
[
2.026019,
0.125737,
-0.460779
],
[
1.447452,
1.075045,
0.576839
],
[
0.169414,
1.572936,
0.178426
],
[
-0.87379,
0.765997,
-0.090601
],
[
-1.988439,
1.275553,
-0.437576
],
[
-2.83914,
-0.652949,
0.290759
],
[
-2.126372,
-2.255208,
0.417844
],
[
2.128838,
-1.669293,
0.71136
],
[
1.90781,
-1.96815,
-0.987486
],
[
3.121025,
0.174547,
-0.457718
],
[
1.696591,
0.458009,
-1.452638
],
[
1.37312,
0.589209,
1.55906
],
[
2.051934,
1.97724,
0.695928
],
[
-1.911926,
2.292986,
-0.470757
]
] |
[
false,
false,
false
] |
C5H9N3O
|
C5H9N3O
|
A9B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.5,
0.16666666666666666,
0.05555555555555555
] |
[
7,
6,
7,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_46"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1099939172939808362472600
|
10999391729398083624726003618039253423931109910729412171191979151481837685162937217697341117712145137528642244299522410867391079391681128612489753308251544
| 2025-04-16T21:28:46
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -6,020.224606
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7287257182251654745148570
|
7287257182251654745148570441042738929911921604065107711847495621852627885375291379738493140162395358874209204294144401960339567655942820650880299097757353
|
9052129739395224904486419139100181246247174511339870304789853353183059661194004910721217073002666543872330726606313649205407571296236201011303489601989334
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.01007,
0.166505,
0
],
[
0.078553,
1.41905,
0
],
[
0.078553,
-0.667555,
1.226216
],
[
0.078553,
-0.667555,
-1.226216
],
[
-0.262923,
-0.061036,
2.017712
],
[
-0.631371,
-1.441798,
1.144859
],
[
-0.262923,
-0.061036,
-2.017712
],
[
-0.631371,
-1.441798,
-1.144859
]
] |
[
false,
false,
false
] |
CH4N2O
|
CH4N2O
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.125,
0.5,
0.25,
0.125
] |
[
6,
8,
7,
7,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1749"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1099904716492719328223773
|
10999047164927193282237735007943923755890448961101822780699666716163829370337573153426747589813588177633581674363358461426898855385862019458925899231226581
| 2025-04-16T21:56:50
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -4,612.375907
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6645908528751001772162447
|
6645908528751001772162447435039552918399410470044150294841809116426563223499510011857650403866915944808258261455255396834615726256940180298350724416956177
|
9411568230138901192972688914668188083189196446374396304605461440721044367424823979529345435757176764934268529710608185113597385972698426480713192343406102
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0,
0.440596,
0
],
[
-1.222652,
-0.067044,
0
],
[
1.131889,
-0.23037,
0
],
[
0.007432,
1.525689,
0
],
[
1.192946,
-1.24875,
0
],
[
2.017679,
0.273854,
0
],
[
-1.360063,
-1.04543,
0
]
] |
[
false,
false,
false
] |
CH4NO
|
CH4NO
|
A4BCD
|
[
"C",
"H",
"N",
"O"
] |
[
0.14285714285714285,
0.5714285714285714,
0.14285714285714285,
0.14285714285714285
] |
[
6,
8,
7,
1,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4941"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1040402675385841991446187
|
10404026753858419914461872571278951789362053270092832697554166177899447501512668724657097178990369456648644124788866298786826074104315868930850172816530439
| 2025-04-16T18:07:48
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,250.395509
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1072840375746965581071261
|
10728403757469655810712618111046193177627715349012958146084526843325070086634925293087410612984077671533828170294525601545916901416955200942126840219056617
|
644318304818626663598529145422134131668574732085951735655742897525168673320557231511630404878935054978138981350278736424805870182035687035958879031914499
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.651939,
-0.032624,
0.965341
],
[
1.676534,
0.499565,
-0.009444
],
[
3.057206,
0.003985,
0.016944
],
[
2.142541,
-0.413922,
-0.996568
],
[
-0.692347,
-0.016441,
0.405306
],
[
-1.325178,
1.101836,
0.069865
],
[
-2.470883,
0.618848,
-0.394671
],
[
-2.53048,
-0.73031,
-0.340541
],
[
-1.389194,
-1.12159,
0.169818
],
[
0.862958,
-1.072574,
1.217667
],
[
0.646271,
0.572531,
1.877232
],
[
1.481745,
1.507439,
-0.37371
],
[
3.865282,
0.653623,
-0.313897
],
[
3.341658,
-0.763982,
0.735315
],
[
-3.266628,
1.241232,
-0.770215
]
] |
[
false,
false,
false
] |
C4H6N4O
|
C4H6N4O
|
A6B4C4D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.4,
0.26666666666666666,
0.06666666666666667
] |
[
6,
6,
6,
8,
7,
7,
6,
7,
7,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1070"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1041459370285406112394797
|
10414593702854061123947974282635745600991846939483576593212292611397855965714282494149354254770491423651069980956790187001274639073226778626872389491992737
| 2025-04-16T16:56:41
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,940.078853
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4734157991656324146632858
|
4734157991656324146632858242741214215144210289356854325973867040840030815380666903409378307484978199518339082773823163275945176423786876560653271129154506
|
12002212563697715153523357804305445177294358805428615376182346066334499012138324579739018260831111387840905361939590532841554521073975989432802725811060701
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.69197,
0.077997,
0.23821
],
[
-1.215551,
0.169381,
0.016198
],
[
-0.557677,
1.13168,
-0.641733
],
[
0.936286,
1.007351,
-0.574917
],
[
1.259574,
1.053566,
0.914766
],
[
1.146912,
-0.419285,
0.898182
],
[
1.367893,
-0.553811,
-0.606458
],
[
0.300682,
-1.469927,
-0.788412
],
[
-0.293262,
-0.9422,
0.456062
],
[
-2.931212,
0.063781,
1.309357
],
[
-3.215416,
0.926154,
-0.211629
],
[
-3.103504,
-0.845205,
-0.188827
],
[
-1.039573,
1.972723,
-1.128567
],
[
1.490271,
1.714636,
-1.19201
],
[
2.253504,
1.263901,
1.012359
],
[
1.641519,
-0.987063,
1.687603
],
[
2.283121,
-0.815638,
-1.142282
],
[
-0.75696,
-1.735509,
1.044669
]
] |
[
false,
false,
false
] |
C7H9NO
|
C7H9NO
|
A9B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] |
[
6,
6,
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3503"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1041425079602616377968618
|
10414250796026163779686181163096166937299539036000313399197386193027744480169456733932841831824756349619810794226937632321619209422660107064128815538522091
| 2025-04-16T17:32:52
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,409.979105
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5453259185220170818516324
|
5453259185220170818516324861800709075145057624629755363445686909136895261120393871707077784281991985396366963518531168254684804065161512403291222044749142
|
8305649937878024733597397827240803157686877279985344300768417875745804024938438481371656369458256071420157736894647268596714959536821662787492805175955850
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.05622984,
1.21392723,
-0.02467802
],
[
-0.06681497,
-0.03606581,
0.04108124
],
[
0.99028106,
-0.94340655,
0.17502748
],
[
0.06571005,
-2.045344,
-0.02265503
],
[
-0.90615776,
-2.08184136,
1.09750824
],
[
-1.11119806,
-1.09846605,
-0.06269268
],
[
0.8935316,
1.58064174,
0.05557789
],
[
0.37774045,
-2.84739674,
-0.67637314
],
[
-1.60683602,
-2.91131076,
1.09699494
],
[
-0.60994024,
-1.72088958,
2.07717401
],
[
-2.00157047,
-1.07553151,
-0.67238315
]
] |
[
false,
false,
false
] |
C4H5NO
|
C4H5NO
|
A5B4CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.36363636363636365,
0.45454545454545453,
0.09090909090909091,
0.09090909090909091
] |
[
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1
] | 11
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4014"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_1041524247732164562784824
|
1041524247732164562784824439385802342119840947095362338488741002282493848042280937459334618734815765042078190702974238432329613420156004887677030993070497
| 2025-04-16T21:13:01
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -9,674.333659
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7077502454983386878811638
|
7077502454983386878811638129202059540499944885120926068312925227326514948927500709493406647024186222591868284822153499977061346673864808243366102631250866
|
10692961245604748257376660204114421214446580117476945554026995480149934283310517705573169814237028545309724909170173046224572310982269131738012121945521293
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2466,
0.120531,
0.00027
],
[
-0.985392,
0.103657,
-0.000004
],
[
-0.308856,
-1.135636,
-0.000346
],
[
1.065853,
-1.232046,
0.000029
],
[
1.710226,
-0.121087,
0.000264
],
[
1.039831,
1.164532,
-0.000047
],
[
-0.237248,
1.277557,
-0.000209
],
[
-2.619372,
-0.829259,
0.000395
],
[
2.791458,
-0.206609,
0.000589
],
[
1.636734,
2.076043,
-0.000135
]
] |
[
false,
false,
false
] |
C3H3N3O
|
C3H3N3O
|
A3B3C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3,
0.3,
0.3,
0.1
] |
[
7,
6,
8,
7,
6,
6,
7,
1,
1,
1
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3262"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1041964346046186339293224
|
10419643460461863392932243264702664180499665734289456710189097876332162442020690365914219115676626770284975743351961221400504560025164637423470515017707717
| 2025-04-16T18:16:44
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,973.479712
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1258016428050541705378926
|
1258016428050541705378926461997262054874117977693769330166832315655592078861399274302923966142388242085860127048798829442347236709698639323334140929174837
|
5877135268921860312741253720430697762787389361303840037662459885310911364009278857501544700540120596969781786656931676426308820055311904802803139616348658
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.161331,
-0.719658,
-0.182549
],
[
0.800793,
-0.259652,
-0.69993
],
[
-0.402587,
-1.223271,
-0.581021
],
[
-0.520511,
-1.507722,
0.931467
],
[
-0.932711,
-0.038775,
0.939082
],
[
-1.598642,
-0.236139,
-0.420385
],
[
-1.110796,
1.126445,
-0.823645
],
[
0.091702,
0.856876,
0.101296
],
[
0.946726,
1.821917,
0.62064
],
[
2.157737,
-0.947287,
0.885609
],
[
2.500293,
-1.61235,
-0.719501
],
[
2.901842,
0.069796,
-0.339127
],
[
0.928386,
0.061438,
-1.740097
],
[
-0.520744,
-2.004757,
-1.331464
],
[
-1.38017,
-2.143722,
1.154049
],
[
0.355203,
-1.844959,
1.484706
],
[
-1.512119,
0.441642,
1.731199
],
[
-0.933774,
1.299308,
-1.890031
],
[
-1.823251,
1.865362,
-0.440208
],
[
0.41996,
2.487703,
1.074238
]
] |
[
false,
false,
false
] |
C7H11NO
|
C7H11NO
|
A11B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35,
0.55,
0.05,
0.05
] |
[
6,
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2928"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1040121739058594800991304
|
1040121739058594800991304602176640388326098180025467652732120777838393374510397343836906023709251028954180046317644444508211073693177935290385597369552247
| 2025-04-17T18:48:22
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -4,629.031034
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7664032112084506905990092
|
7664032112084506905990092380124802432971666779317055721396419055450156572138671371687303128835811615818104888154499625481326572601340740937056738246591714
|
8554697630910185081062723655506280971542873609940113257803379429051427968464230388687320887056484272263803232466941462571482207481392379940754451722783325
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0,
0.432818,
0
],
[
-1.193889,
-0.03326,
0
],
[
1.094572,
-0.257023,
0
],
[
0.057531,
1.511486,
0
],
[
1.110744,
-1.267691,
0
],
[
1.982747,
0.224148,
0
],
[
-1.261912,
-0.999611,
0
]
] |
[
false,
false,
false
] |
CH4NO
|
CH4NO
|
A4BCD
|
[
"C",
"H",
"N",
"O"
] |
[
0.14285714285714285,
0.5714285714285714,
0.14285714285714285,
0.14285714285714285
] |
[
6,
8,
7,
1,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3108"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1098491298562152162855712
|
10984912985621521628557123991785126130986286186201346029020929458505857188352409048167191205851176084285786364591333376016612966778415246037269724971507717
| 2025-04-16T15:44:12
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,778.343652
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1333946434942462433024992
|
13339464349424624330249926575067540272709353159605217006098557229840137471928707416705847301270162064189415026976404071339003118272192002671039709611516714
|
6401826612281209313045823284999760182133164298638387027578737639073049209706356645231543447278409652248139799894378972237773799315654045603067608068668898
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.04179145,
1.44126705,
0.09715059
],
[
0.02445465,
0.02442481,
-0.01989473
],
[
0.92169441,
-0.58148638,
1.08079683
],
[
0.7710112,
-2.0721045,
1.24253455
],
[
-0.37342184,
-2.70205821,
0.97705693
],
[
-1.55674939,
-1.9629617,
0.46960244
],
[
-2.0039253,
-0.77559916,
1.25892317
],
[
-1.36084799,
-0.58527,
-0.05212015
],
[
-0.53687145,
1.62419303,
0.90468665
],
[
0.48918676,
-0.15643907,
-0.99648831
],
[
1.96191922,
-0.30961841,
0.87651855
],
[
0.65934422,
-0.09524026,
2.03022012
],
[
1.62228799,
-2.62599428,
1.62852699
],
[
-0.47128628,
-3.77309172,
1.12606265
],
[
-2.34142395,
-2.56054564,
0.01377374
],
[
-3.0117433,
-0.67271653,
1.16644416
],
[
-1.98034517,
-0.25570425,
-0.88339785
]
] |
[
false,
false,
false
] |
C6H9NO
|
C6H9NO
|
A9B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705
] |
[
8,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_815"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_5437691871784134770706866
|
5437691871784134770706866131735177894720388501523355618606058152257521103125674388164053015510681061053052106120075279686559378606356487054967747385717955
| 2025-04-16T17:48:35
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,976.520003
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8104599733561654869037104
|
810459973356165486903710481053137589630136719030808101985192170282446490661907470508023401394845964718977326781787111344285357351065571941791365697022401
|
10207545672579889255880915435570632304636170239155323984445867150928811509625319751925408043972269225742679654196158383561067244710722801453119094193489787
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.981155,
-0.565832,
0.152151
],
[
-1.516791,
-0.235401,
-0.006815
],
[
-0.63718,
-1.244424,
-0.064139
],
[
0.760648,
-1.259131,
-0.166504
],
[
1.7338,
-0.312115,
0.081973
],
[
2.907739,
-0.608316,
-0.039386
],
[
1.273047,
1.071288,
0.494126
],
[
0.197558,
1.669154,
-0.428849
],
[
-1.224572,
1.242947,
-0.062945
],
[
-3.572544,
-0.156559,
-0.677481
],
[
-3.157675,
-1.643939,
0.193123
],
[
-3.391326,
-0.125513,
1.071101
],
[
-1.028334,
-2.257106,
-0.028642
],
[
1.172538,
-2.152592,
-0.395494
],
[
0.893538,
1.025175,
1.523757
],
[
2.174882,
1.685726,
0.507138
],
[
0.251838,
2.761361,
-0.373504
],
[
0.417605,
1.404374,
-1.469622
],
[
-1.92696,
1.701018,
-0.774125
],
[
-1.488255,
1.684803,
0.911353
]
] |
[
false,
false,
false
] |
C7H11NO
|
C7H11NO
|
A11B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35,
0.55,
0.05,
0.05
] |
[
6,
6,
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2730"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5449325697119113291636507
|
5449325697119113291636507570234251682710488213020560056992172768307965000707120463404953165320367373565836752290605871154372166160499794900809738113667411
| 2025-04-16T15:42:57
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,412.706489
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1830593535703482767552010
|
1830593535703482767552010796780938245563605884683300069222470577400332630608157287245124371488583768024001279939322307587184766798988562922208348432859336
|
13305970602302185819789428198943865688560865734920050780125905901572773818541881505284543604861425909334990632887219949600969062529798945212845988830808268
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.283642,
-1.709676,
-0.003424
],
[
1.89312,
-0.336024,
0.00553
],
[
0.567887,
-0.130863,
0.003666
],
[
-0.378681,
-1.032603,
-0.001005
],
[
-1.562228,
-0.303511,
-0.001124
],
[
-2.890068,
-0.984966,
-0.002277
],
[
-1.28702,
1.03311,
0.00318
],
[
0.101696,
1.147139,
0.007009
],
[
0.883719,
2.364327,
-0.006831
],
[
1.900512,
-2.226554,
0.881009
],
[
1.901089,
-2.214371,
-0.895178
],
[
3.374228,
-1.708311,
-0.003191
],
[
-3.002987,
-1.636395,
0.871851
],
[
-3.705422,
-0.256311,
0.008249
],
[
-3.010434,
-1.618336,
-0.888486
],
[
-1.920532,
1.904955,
0.004275
],
[
0.600396,
3.014613,
0.826705
],
[
1.936875,
2.102383,
0.093312
],
[
0.744618,
2.914242,
-0.943954
]
] |
[
false,
false,
false
] |
C6H10N2O
|
C6H10N2O
|
A10B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5263157894736842,
0.10526315789473684,
0.05263157894736842
] |
[
6,
8,
6,
7,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1122"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5459309108392691124036473
|
5459309108392691124036473943569305516263505350894513886130130189459046505453113840193888226931786722585433349825316202741067537090015608255432082998926612
| 2025-04-16T17:11:15
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -9,840.041271
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2422918256314371437978340
|
242291825631437143797834031145087386135616224543006361386089042693208209441314305231176367880588448279017632504378731556175346447954709591055770973710846
|
3210598294759635690351064424237729520429165340298504515048583478702043985087976909639668727795893984327996892392921551336363361990788655403161639202305914
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.214736,
2.153071,
-0.000006
],
[
0.450884,
0.688816,
0.000002
],
[
-0.394483,
-0.393018,
-0.000024
],
[
0.439107,
-1.569601,
-0.000026
],
[
1.711601,
-1.113616,
0.000018
],
[
1.730763,
0.252757,
0.000008
],
[
-1.809021,
-0.336762,
-0.000013
],
[
-2.9665,
-0.286931,
0.00003
],
[
0.658786,
2.624451,
-0.883417
],
[
-0.858306,
2.353098,
-0.000484
],
[
0.657985,
2.624342,
0.883874
],
[
0.108517,
-2.595155,
-0.000022
],
[
2.67546,
-1.593617,
0.000071
]
] |
[
false,
false,
false
] |
C6H5NO
|
C6H5NO
|
A6B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.46153846153846156,
0.38461538461538464,
0.07692307692307693,
0.07692307692307693
] |
[
6,
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4786"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5452686238650988489686880
|
5452686238650988489686880904774563154384790085488525847737019884015247257542928769234177157717171570445354935417056696538300378457426386514987516882655142
| 2025-04-16T18:04:10
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,918.448546
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8731846175584496444762399
|
8731846175584496444762399691664978469500241802744088418852704983123918850946110414146193768673506684146091767692484044382400093487977382979347727469674670
|
8066436749616587380192815284593276466158596434077647218955984853906681616086311877909657194019306513696382311198370977113560364783493475999460390795314415
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.105581,
-0.878988,
0.190715
],
[
-1.6866,
-0.910925,
-0.087622
],
[
-1.027436,
0.124861,
-0.32275
],
[
-1.396779,
1.572817,
-0.423796
],
[
0.335565,
-0.088149,
-0.663794
],
[
1.229683,
0.086072,
0.342089
],
[
0.94851,
0.464365,
1.449194
],
[
2.563956,
-0.237155,
-0.103185
],
[
3.691045,
-0.502944,
-0.420921
],
[
-3.580566,
0.1085,
0.135199
],
[
-3.616858,
-1.546151,
-0.510274
],
[
-3.273979,
-1.287003,
1.192217
],
[
-0.749939,
2.154702,
0.237656
],
[
-1.231527,
1.927285,
-1.446773
],
[
-2.434851,
1.759278,
-0.151351
],
[
4.691992,
-0.737838,
-0.699436
]
] |
[
false,
false,
false
] |
C6H7NO2
|
C6H7NO2
|
A7B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.375,
0.4375,
0.0625,
0.125
] |
[
6,
7,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3900"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5456984565455920620758434
|
5456984565455920620758434899553383477412365857371831004039184081514446074563496160787676167270081985920592177584845845608884559422333006564738327660983516
| 2025-04-16T18:10:37
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,019.548764
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5179335949193870181544977
|
517933594919387018154497779017800512917767707339765071418695033048794887556260447084214569499668294213329858330231612873722421894520308169688209731804463
|
480564018247095560554890852502520726489532000293057242659917748931626838567363681902631224590461931015671594988879195162729868632873204614653421819012883
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.298199,
0.896733,
0.396511
],
[
-2.461017,
0.064353,
-0.577863
],
[
-1.032217,
0.239069,
-0.387521
],
[
-0.23476,
-0.719078,
0.140452
],
[
-0.613219,
-1.825312,
0.491506
],
[
1.245553,
-0.322935,
0.290689
],
[
2.142867,
-1.385532,
-0.345987
],
[
1.446506,
0.972199,
-0.261568
],
[
2.587283,
1.649732,
0.218453
],
[
-3.083459,
0.611797,
1.430462
],
[
-3.089737,
1.966656,
0.287452
],
[
-4.36605,
0.742424,
0.211164
],
[
-2.659945,
-1.000877,
-0.44033
],
[
-2.718875,
0.322745,
-1.612322
],
[
-0.58608,
1.112556,
-0.621631
],
[
1.435638,
-0.289278,
1.375789
],
[
3.196488,
-1.2133,
-0.110524
],
[
1.852142,
-2.367341,
0.031882
],
[
2.021448,
-1.375919,
-1.433439
],
[
2.567252,
1.745893,
1.314717
],
[
3.521181,
1.147854,
-0.06918
],
[
2.578864,
2.648583,
-0.224427
]
] |
[
false,
false,
false
] |
C6H13NO2
|
C6H13NO2
|
A13B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2727272727272727,
0.5909090909090909,
0.045454545454545456,
0.09090909090909091
] |
[
6,
6,
7,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4747"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5456852253138171218501988
|
545685225313817121850198881516390940264490611828541221213832958060419472445708316750484813109940667848011446563117490640003327830835621922083108983181285
| 2025-04-16T19:57:28
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,753.659257
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4783786147035564639045093
|
4783786147035564639045093216391496404417240273911804794059506504612208096183848115720411257620787512103345006050469250786723292891137322923284086118816537
|
1112718026064219020849501268355503604655544155579609155060125843903377001768749871948018837925352023088472777719378694018776230390890018157951971315762051
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03093956,
1.47201225,
-0.019651
],
[
0.01143991,
0.01737067,
-0.01047744
],
[
0.05165331,
-1.1860978,
0.01949251
],
[
0.05920382,
-2.64915637,
0.00979465
],
[
-1.2321468,
-3.20473423,
0.18822886
],
[
0.72130029,
-3.16471785,
-1.29971215
],
[
0.80343918,
-4.62193959,
-1.34296709
],
[
0.88430804,
-5.77374671,
-1.37655926
],
[
0.8476731,
1.89302564,
0.48063261
],
[
-0.0541851,
1.86488399,
-1.04163771
],
[
-0.91971528,
1.84238867,
0.50221669
],
[
0.64830029,
-3.02434301,
0.85440423
],
[
-1.84552669,
-2.71392237,
-0.37021608
],
[
0.14250319,
-2.80847046,
-2.15887368
],
[
1.72768951,
-2.74304299,
-1.3915826
]
] |
[
false,
false,
false
] |
C6H7NO
|
C6H7NO
|
A7B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] |
[
6,
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3243"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5458960969490611762742926
|
5458960969490611762742926048004897122824951616465642264991184103792258658899619248845668391423530995909427031892044359662574207142099606153597913451583424
| 2025-04-16T21:23:51
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,985.284322
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7413431247457138870581034
|
7413431247457138870581034334102712251169256074375939880166423119892927049086852321273932538746319784362945759800929370202128515834824857476236330413711644
|
8588229789096369928677088882703512034745546466240140820703392426362448365872156542364260803269590059343194772471026683742077456676820236523214233833160510
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.568711,
-0.218247,
-0.068589
],
[
-2.306343,
0.310694,
-0.400338
],
[
-1.245847,
-0.346791,
0.255529
],
[
0.065511,
0.312647,
-0.180454
],
[
0.120275,
1.786195,
0.238805
],
[
1.256835,
-0.493124,
0.385706
],
[
1.23257,
-1.866659,
0.035443
],
[
2.545383,
0.113083,
-0.011877
],
[
3.550257,
0.565196,
-0.360161
],
[
-3.648229,
-1.283065,
-0.338167
],
[
-3.782304,
-0.120527,
1.007444
],
[
-4.316811,
0.346077,
-0.630181
],
[
-1.358761,
-0.2662,
1.352507
],
[
-1.237004,
-1.417741,
0.006512
],
[
0.115174,
0.252927,
-1.276463
],
[
0.12385,
1.881484,
1.331367
],
[
1.013807,
2.282773,
-0.147812
],
[
-0.761184,
2.305824,
-0.140567
],
[
1.207819,
-0.477552,
1.481448
],
[
1.341345,
-1.93523,
-0.920517
]
] |
[
false,
false,
false
] |
C6H11NO2
|
C6H11NO2
|
A11B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3,
0.55,
0.05,
0.1
] |
[
6,
8,
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3133"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5423832385475558967583414
|
542383238547555896758341418322423984180216873271340865709189665174157053301109266851209868636823302248774082495259060925901956601249252175301618925982397
| 2025-04-16T16:56:16
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,355.5693
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1068677440440761933591133
|
10686774404407619335911337005032711599909763388573091483989977887621072930455974316170075115118087582436400401724188371360415807911212112844292981990162400
|
4479661436823612266932807442423165068189573849238342519628218541498171635144836635670796893433893673999733590247129727028634944489325191349148633586601414
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.666634,
1.991763,
-0.061293
],
[
-0.900727,
0.817371,
-0.036201
],
[
-2.124371,
0.251359,
0.205583
],
[
-2.033159,
-1.163062,
0.149616
],
[
-0.793307,
-1.396587,
-0.109751
],
[
-0.036128,
-0.263292,
-0.224585
],
[
1.349214,
-0.162183,
-0.576695
],
[
2.242609,
0.683703,
0.284822
],
[
2.375563,
-0.815088,
0.318314
],
[
-0.390569,
-2.392742,
-0.21802
],
[
1.532709,
-0.162991,
-1.646803
],
[
3.002952,
1.267223,
-0.219607
],
[
1.785042,
1.176406,
1.132994
],
[
2.013609,
-1.331938,
1.199892
],
[
3.229196,
-1.279756,
-0.16093
]
] |
[
false,
false,
false
] |
C5H6N2O2
|
C5H6N2O2
|
A6B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] |
[
8,
6,
8,
7,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1276"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5423930462835393891082283
|
542393046283539389108228358994122415237970465135552115149183224728004539326019565329769616395042189478015606794440010008560054103625535998417822321023791
| 2025-04-16T18:22:11
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,819.935351
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4165139113158114559087646
|
4165139113158114559087646212915732927866774442366776025483624274819392412646384089992293040909735044353949573019565375957024021234866876315889012208100971
|
11958595962942271412946403197730355257259720839619939942902366740854437340159228439826393965690615279279396292575973230090204887660659161639030962538222623
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.30877755,
0.26360328,
-0.91486273
],
[
-0.15332486,
-0.58164513,
0.24935836
],
[
-1.22252636,
-0.53770226,
1.27223197
],
[
-0.14840881,
-0.56945818,
2.38447251
],
[
0.86228368,
-0.22218511,
1.26641103
],
[
2.17223541,
-1.00276965,
1.24126982
],
[
2.74304828,
-1.34897855,
-0.11816633
],
[
2.71341965,
-1.3159473,
2.27715008
],
[
0.57326826,
0.19128751,
-1.55941645
],
[
-1.17352455,
-0.07018636,
-1.49794193
],
[
-0.46045773,
1.32988054,
-0.65853458
],
[
-1.78189842,
0.41112889,
1.26270678
],
[
-1.93640758,
-1.3661768,
1.21807598
],
[
-0.25357272,
0.15260201,
3.19281716
],
[
0.03037647,
-1.55871793,
2.80682472
],
[
1.1153521,
0.85471645,
1.25598094
],
[
2.95068683,
-0.43484661,
-0.68699373
],
[
3.66298053,
-1.92259077,
0.00012757
],
[
2.00423752,
-1.92057989,
-0.68841722
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] |
[
6,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4446"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5431827529994422217338865
|
5431827529994422217338865997331227079289809564240745594997212066003736214125482062609017720501588692070008140576539275411509871277523352856903736297732643
| 2025-04-16T16:31:56
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,342.146417
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2828650135153400733299182
|
2828650135153400733299182121458809795402445823404061376279406868543939264353498390342553647740530483348847830747626034778115178093787459782499730435065087
|
5497055136901864627156881080872292786560202804218379175506632038906510884709241269583951976260725426487799993904892140377135299018885511577401077889557063
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.79799,
-0.660418,
0.349343
],
[
2.51512,
-0.042978,
0.045605
],
[
1.454553,
0.476591,
-0.189209
],
[
0.163752,
1.085317,
-0.50495
],
[
-0.884429,
0.103377,
-0.773367
],
[
-1.902646,
-0.072344,
0.144946
],
[
-2.673813,
-1.204298,
-0.090689
],
[
-2.108565,
0.680434,
1.07804
],
[
4.312861,
-0.125526,
1.154931
],
[
3.66992,
-1.699097,
0.673426
],
[
4.459905,
-0.663744,
-0.52366
],
[
-0.200542,
1.687294,
0.333247
],
[
0.271043,
1.755411,
-1.367687
],
[
-0.595487,
-0.708077,
-1.29807
],
[
-2.773165,
-1.510178,
-1.047303
],
[
-3.540932,
-1.190122,
0.424773
]
] |
[
false,
false,
false
] |
C5H8N2O
|
C5H8N2O
|
A8B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5,
0.125,
0.0625
] |
[
6,
6,
6,
6,
7,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3934"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5446335259987293828784688
|
544633525998729382878468828199395442706805053606707362677938572054958211023578365778075022301703487869159856639612634097693165209180762142103715191700941
| 2025-04-16T17:49:49
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,753.848867
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2215518274471674324049586
|
2215518274471674324049586635066582783677502547877560362694914594583142186890605312921591651843972533891086683349911817210299316965843933191478854773576344
|
1540341061588695243366149643390899435094877520068581937113203466498443698906569729527905297435721669583949778313479696189576975740957178189956766969953582
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.14702183,
0.01941017,
0.18725941
],
[
0.02269784,
1.14961103,
-0.19799483
],
[
1.29480667,
1.89953452,
-0.03867492
],
[
1.2496414,
3.37122396,
0.28716595
],
[
1.61782174,
2.95491496,
-1.0524541
],
[
3.07918165,
2.84619021,
-1.29055209
],
[
3.5785503,
1.7601122,
-0.36198208
],
[
2.56953637,
1.2154883,
0.31570712
],
[
-0.78234088,
1.73143079,
-0.69873088
],
[
0.29410029,
3.88638327,
0.35291675
],
[
2.01794321,
3.72160278,
0.97328918
],
[
3.247587,
2.59092042,
-2.34458313
],
[
3.55753668,
3.8181882,
-1.1172836
],
[
4.62435793,
1.48952801,
-0.27919972
],
[
2.61448997,
0.39669611,
1.02002612
]
] |
[
false,
false,
false
] |
C6H7NO
|
C6H7NO
|
A7B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] |
[
8,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4522"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5446032523025530427365333
|
5446032523025530427365333103854478123889349973031481447333761239717395743750668991542202737802038882343745707676182035322475068882552109271399450521490571
| 2025-04-16T17:31:22
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,951.375117
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4385335738522916034729164
|
4385335738522916034729164663458715611698825877356757341407870274946003255510246867116702327834347936515924927011880158986198701075321094930992529484065662
|
4593643545693916800346257191569656538913770088628728467845470913411363531705233114393005699268772033282163446866272558606967483863744269772641867936577928
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.348036,
-0.494271,
-0.243675
],
[
1.338418,
0.333792,
0.284335
],
[
0.546027,
1.175026,
-0.748661
],
[
-0.783961,
1.411855,
-0.146608
],
[
-1.735906,
0.281093,
-0.167177
],
[
-1.315571,
-1.05517,
-0.741731
],
[
-0.219102,
-1.519112,
0.042119
],
[
0.217577,
-0.495404,
0.936769
],
[
-0.913279,
0.525134,
1.036716
],
[
3.081485,
0.064072,
-0.518188
],
[
1.742216,
1.009647,
1.05639
],
[
1.011503,
2.14513,
-0.945332
],
[
0.485521,
0.633269,
-1.698619
],
[
-2.778654,
0.574777,
-0.239582
],
[
-2.142821,
-1.773296,
-0.668669
],
[
-1.021842,
-0.991763,
-1.799594
],
[
0.51761,
-0.965332,
1.875725
],
[
-1.262357,
0.940755,
1.975077
]
] |
[
false,
false,
false
] |
C6H9NO2
|
C6H9NO2
|
A9B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] |
[
8,
6,
6,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_345"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5450477906832921128542056
|
5450477906832921128542056866742959212528376007422132905778022655124905963304986992575564150307489690389744047288746397859679484410373008915183856444942114
| 2025-04-17T18:26:41
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,699.279523
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1028550872856885246026652
|
10285508728568852460266522787007220589182366224832765741074066681644715091238194051156307404362589767917233733805528303313444749890875429706495186078163350
|
10966352864120312664460339801499104567562854097056386642398391560948193378962500498668409436655440662763065745822051022477104116432780317405754911564700179
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.03733901,
1.49070808,
-0.00532299
],
[
-0.08382008,
0.00821923,
-0.04413412
],
[
-1.1064778,
-0.84814936,
0.21435805
],
[
-0.53328892,
-2.13656886,
-0.01106192
],
[
-1.14104894,
-3.36593748,
0.1874224
],
[
0.72534849,
-2.05482157,
-0.38459277
],
[
1.01442213,
-0.67998742,
-0.39452331
],
[
0.8098528,
1.80047783,
0.70602294
],
[
0.31757618,
1.886231,
-0.98712717
],
[
-0.91128549,
1.94042933,
0.29343088
],
[
-2.10784512,
-0.60927877,
0.53223585
],
[
-2.11205737,
-3.3951904,
-0.08881816
],
[
-0.61617924,
-4.12859297,
-0.22039014
]
] |
[
false,
false,
false
] |
C4H6N2O
|
C4H6N2O
|
A6B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
] |
[
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_162"
] | null |
data/MD/8305/MD_3844258920615407798638305.json
| null | null | null |
{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
|
PO_5450605300844697292819753
|
5450605300844697292819753394634894902371855082494573972899388249898844210178112544351586205588027311343932046314665039061624994943383991985086326670861771
| 2025-04-16T18:25:21
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -8,780.028245
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1217530132028574672430198
|
12175301320285746724301986777180040796645027380140301060596040258084264069319943936100944627519481805983553370100813958024470113485430028577591692621754825
|
1553321794748737655829459748800961282306233352680208045267868703793362089841168198890554605928245378417845062706538974855970785035907223758186047489727414
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.726866,
1.184235,
0.058118
],
[
1.781859,
-0.318828,
-0.193348
],
[
0.537114,
-1.040171,
0.29138
],
[
-0.618531,
-0.576288,
-0.443825
],
[
-1.489165,
0.126022,
0.432116
],
[
-2.44447,
0.541196,
-0.163938
],
[
2.64958,
1.668739,
-0.271625
],
[
1.594945,
1.398739,
1.123232
],
[
0.89521,
1.638177,
-0.485232
],
[
1.911123,
-0.520274,
-1.262109
],
[
2.645303,
-0.760325,
0.319839
],
[
0.599278,
-2.118858,
0.119153
],
[
0.357684,
-0.859036,
1.357135
]
] |
[
false,
false,
false
] |
C3H7NO2
|
C3H7NO2
|
A7B3C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.23076923076923078,
0.5384615384615384,
0.07692307692307693,
0.15384615384615385
] |
[
6,
6,
6,
8,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2734"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1102622227670334310002326
|
11026222276703343100023267740883533463115209586978881982945103432084789572389590167608201833404467242887933183467507511495365673277760214749735492129748305
| 2025-04-16T20:33:21
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,297.385435
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7737990054579119786031264
|
7737990054579119786031264020504517567515545924661068007325678204631928965506599650670293294631614028007088025828695631219387201161743979757758745153934048
|
10649628904099823484942456173241052055314867193020124174969988508068313640499329402070537715128028356457851581405358856439248790723148942904983833549754536
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.871319,
-1.514335,
-0.029013
],
[
-0.780569,
-0.634841,
0.001665
],
[
-0.643425,
0.698464,
0.0077
],
[
-1.55886,
1.678827,
0.0248
],
[
0.676609,
1.064344,
0.00567
],
[
1.458338,
-0.10786,
0.001475
],
[
2.657902,
-0.097837,
-0.010712
],
[
0.555785,
-1.125104,
0.014886
],
[
-2.388984,
-1.53659,
0.842967
],
[
-2.518494,
-1.301253,
-0.778583
],
[
-1.10757,
2.512083,
-0.155845
],
[
0.812518,
-2.095421,
-0.032753
]
] |
[
false,
false,
false
] |
C3H4N2O3
|
C3H4N2O3
|
A4B3C3D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.3333333333333333,
0.16666666666666666,
0.25
] |
[
7,
6,
6,
8,
8,
6,
8,
7,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4357"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1102630727084820801931996
|
11026307270848208019319960413276940645722116002447455775059513949007722107414990186528177743370896758710623420163389458732819074469022411938927547401162698
| 2025-04-16T22:03:29
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,759.107348
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1165859174390465117950914
|
1165859174390465117950914072362043203676077243337374493818090775109799824657691756783303695841870430398118291966182234757817926302942144169341514704970528
|
11430505205127164698495298603121552622813841706709311845296235154092617406971441018476392132245304457818359512672661216605260003775189166453666096098817925
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.720775,
-0.505303,
-0.338074
],
[
-1.578355,
-0.184039,
-0.071222
],
[
-1.153952,
1.220163,
-0.02499
],
[
0.019523,
1.730221,
0.147616
],
[
1.151018,
1.04503,
0.214589
],
[
1.518985,
-0.299931,
-0.047741
],
[
2.631893,
-0.507948,
-0.461746
],
[
0.65653,
-1.344849,
0.320062
],
[
-0.610852,
-1.288037,
0.300966
],
[
-1.952355,
1.951353,
-0.100145
],
[
1.970827,
1.638973,
0.172286
],
[
-1.151871,
-2.186072,
0.608485
]
] |
[
false,
false,
false
] |
C4H3N3O2
|
C4H3N3O2
|
A4B3C3D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.25,
0.25,
0.16666666666666666
] |
[
8,
6,
6,
7,
7,
6,
8,
7,
6,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_952"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1102025147338187006692956
|
11020251473381870066929563289061759843042607828768558945594950279958279918941481954848179857015008302610202006877156513145048400452191401331397287662938329
| 2025-04-17T18:37:27
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,985.706574
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5200078290309015299807137
|
5200078290309015299807137976756618918111685386046007031139337594922824966606188014057207787768173396928246578611989296265472347964944150316291321427429876
|
3050928657915462371690072974268015010090126508328587736371676325774826436045182879028601130922175247208682556446532326763059253856520851873574998536132281
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.802831,
-0.438261,
-0.325156
],
[
2.417743,
-0.728714,
-0.010689
],
[
1.478169,
0.246939,
0.153084
],
[
1.723519,
1.434828,
0.026689
],
[
0.088036,
-0.257587,
0.532836
],
[
-1.017658,
0.584304,
-0.116611
],
[
-2.385774,
0.206153,
0.389288
],
[
-3.565128,
0.159227,
-0.481828
],
[
-2.913985,
-1.044784,
-0.07137
],
[
4.095216,
-0.875654,
-1.286412
],
[
3.89973,
0.646343,
-0.383727
],
[
4.476856,
-0.817506,
0.451119
],
[
2.137453,
-1.688593,
0.100355
],
[
-0.041789,
-1.314199,
0.275497
],
[
0.008306,
-0.186929,
1.62625
],
[
-0.818457,
1.640685,
0.090494
],
[
-0.987519,
0.458556,
-1.204464
],
[
-2.554279,
0.38117,
1.454473
],
[
-4.558256,
0.320729,
-0.064442
],
[
-3.460594,
0.411396,
-1.536556
]
] |
[
false,
false,
false
] |
C6H11NO2
|
C6H11NO2
|
A11B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3,
0.55,
0.05,
0.1
] |
[
6,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4384"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1100348139583885536612648
|
11003481395838855366126481741124854642396559366315074202614069905092154899766428741231520617553858949205217071029807819024325261986762226412723363737622644
| 2025-04-17T18:26:41
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -2,023.915342
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8868711367243566198255128
|
8868711367243566198255128041650974346220936266877249075373296686331139431636515442848323679179585877886303176821794822477678528808718727115832256085745508
|
4565011138939018841276835068335488228909439421071073614980019287321543672719314807142243164909954648296563134199923083393021468075084628210582183542529063
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.18256508,
1.37360116,
-0.05607056
],
[
0.01194639,
-0.01924549,
0.04821127
],
[
-1.08907316,
-0.63727224,
-0.04030965
],
[
-2.56927178,
-0.2617628,
-0.077099
],
[
-2.88366125,
-1.75903797,
0.11506323
],
[
-2.29698893,
-2.54354847,
-1.02516443
],
[
-1.38242255,
-2.09455748,
0.10290433
],
[
-0.70597002,
-2.98414142,
0.90582438
],
[
0.71160576,
1.71059179,
0.06363091
],
[
-2.83438956,
0.36705213,
0.77740366
],
[
-2.94450075,
0.20327919,
-0.99342967
],
[
-3.64654958,
-2.16176828,
0.76731754
],
[
-2.49711317,
-3.61016335,
-0.99704924
],
[
-2.22900025,
-2.11458155,
-2.02189616
],
[
0.05716543,
-3.31424745,
0.41842995
]
] |
[
false,
false,
false
] |
C5H7NO2
|
C5H7NO2
|
A7B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4666666666666667,
0.06666666666666667,
0.13333333333333333
] |
[
8,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_513"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1100193318844631610333020
|
1100193318844631610333020356643238750773593560123915369249229519728224088088995948594972722579048730533596439138057028133733791695058031463655854972449623
| 2025-04-16T20:04:47
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,353.985631
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8309638470910404823080399
|
8309638470910404823080399244093140650143755721643409489686521358800698249784537108235820717478746751492071696721246057008269479756420718531848668395693192
|
8613839043363892511286790867832518496153247857425981796809903197683297835157110546793182325129457125708276658789490635103431566237384434894316382582762424
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.983098,
0.110217,
0.023592
],
[
-1.595231,
0.534954,
-0.009145
],
[
-0.579759,
-0.374765,
-0.010272
],
[
-0.758006,
-1.578705,
-0.032135
],
[
0.716949,
0.191147,
0.002015
],
[
0.96804,
1.625762,
-0.023075
],
[
1.810507,
-0.669551,
0.017942
],
[
2.958817,
-0.292074,
0.018851
],
[
-3.582559,
0.737728,
-0.641695
],
[
-3.025523,
-0.924347,
-0.316121
],
[
-3.405321,
0.162638,
1.03441
],
[
-1.393822,
1.513868,
0.088752
],
[
0.579427,
2.117946,
0.875674
],
[
2.050176,
1.75476,
-0.050658
],
[
0.53065,
2.090646,
-0.91276
],
[
1.494311,
-1.719693,
0.029466
]
] |
[
false,
false,
false
] |
C4H8N2O2
|
C2H4NO
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5,
0.125,
0.125
] |
[
6,
7,
6,
8,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4731"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1102390639247489221721145
|
11023906392474892217211451942023585249466886748212005400418451233237520729654968663840773698559404781966800466177492650431706422803560709422830494312323819
| 2025-04-17T18:26:41
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,978.639394
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6084972662862269292954191
|
6084972662862269292954191591125943630685019682386792045688831755496305387462890811150379480433370641641871794225656050492059704886327964284124430653948815
|
12097066170745582412755328615478124209375233815191927888367067269683696393020829136436201007116611003379600186824083013918809826714400481689910609472698669
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03693075,
1.34445408,
-0.05454917
],
[
-0.08910815,
-0.06457179,
-0.26662647
],
[
-1.28124915,
-0.6353037,
-0.08288344
],
[
-1.42442863,
-1.94221266,
-0.25935981
],
[
-2.74783204,
-2.10994596,
0.01939371
],
[
-3.34812538,
-3.42204614,
-0.05093553
],
[
-3.3024468,
-0.93041525,
0.33683188
],
[
-2.40244337,
0.04005649,
0.28437401
],
[
0.9965624,
1.63304087,
-0.2500066
],
[
-0.71115596,
1.87159396,
-0.73650884
],
[
-0.31143878,
1.59932699,
0.97370723
],
[
-4.40580775,
-3.33805514,
0.20575151
],
[
-3.24982542,
-3.82773456,
-1.06116435
],
[
-2.85592178,
-4.09978986,
0.65139598
],
[
-4.34534925,
-0.82075385,
0.59518148
]
] |
[
false,
false,
false
] |
C4H7N3O
|
C4H7N3O
|
A7B4C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.4666666666666667,
0.2,
0.06666666666666667
] |
[
6,
8,
6,
7,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2827"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1101431363453655045680303
|
11014313634536550456803035847626643516286510540574942838669551266110296512567583149517698105413244549727415944300526828834281712396479544375454853333099322
| 2025-04-16T20:44:25
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -4,619.806173
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5914298308054753580280146
|
5914298308054753580280146335813286645436068190594093846758455402840733127718796479050662717826597512382143710466850661679763201506810885573680716310762061
|
8290470678147652198603897804307844733593904410400293036799565872579486276112605385129960052440808456826571373822439575136460348796524542475907670144844426
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0,
0.416892,
0
],
[
1.192928,
0.231355,
0
],
[
-0.934351,
-0.559497,
0
],
[
-0.446666,
1.428333,
0
],
[
-0.643032,
-1.521975,
0
],
[
-1.913272,
-0.342068,
0
]
] |
[
false,
false,
false
] |
CH3NO
|
CH3NO
|
A3BCD
|
[
"C",
"H",
"N",
"O"
] |
[
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] |
[
6,
8,
7,
1,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4451"
] | null |
data/MD/8993/MD_1559318168049829162848993.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_PBE1PBE", "hash": "155931816804982916284899327151404048801121494735853733869410374930457210481310948066998190595372791643155528507005221198442656468954585414477478585816667", "id": "MD_1559318168049829162848993"}
|
PO_5468872722626106595667493
|
5468872722626106595667493136703541576124107560826764108465570727913310779806595517186960531578824145568527551937757342732360654340754107939878026290042914
| 2025-04-16T16:29:32
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,377.382569
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1145834795632291506684951
|
11458347956322915066849516198492622351482229677403290527138695762782335175467320486502463642948114223765846164478588555601406520236090106994868876902987913
|
5819606727562637065302345067508010634035573944624402294557239808092529443670150711671144687919228915576035019211082842891365432314656263672995690169572088
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.330525,
1.293797,
0.902691
],
[
0.740583,
0.118529,
0.153063
],
[
2.137709,
0.032623,
-0.192059
],
[
3.273665,
0.007807,
-0.41631
],
[
0.053003,
-1.226702,
0.413588
],
[
-1.369166,
-0.922954,
0.898398
],
[
-1.653678,
-0.279419,
-0.503392
],
[
-2.116394,
1.04943,
-0.619483
],
[
-0.189248,
-0.464424,
-0.882608
],
[
0.951841,
1.483066,
1.674917
],
[
0.229527,
2.093635,
0.292197
],
[
0.618411,
-2.138009,
0.563787
],
[
-1.971685,
-1.805874,
1.11321
],
[
-1.401234,
-0.201939,
1.717148
],
[
-2.265968,
-0.956568,
-1.114137
],
[
-2.938629,
1.127947,
-0.12768
],
[
0.164343,
-0.65485,
-1.890192
]
] |
[
false,
false,
false
] |
C6H8N2O
|
C6H8N2O
|
A8B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] |
[
7,
6,
6,
7,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_116"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5470227626416432145373188
|
547022762641643214537318818193561287627531343123731664862843541595643798850340416994681593303234769072179479312351184580876930560607250968590551043544429
| 2025-04-16T21:09:01
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,251.049825
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1337411235143161870123442
|
13374112351431618701234424404809411718996088860599033365408363088099209231633235314770133026645579873163856931804376206846614553558378682085984547998955341
|
9831354226961000903925861281491193317237350943375385598144107178458762421705955280846470546128281639884662871480896252224264411532039464216428722634181915
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.979015,
-0.655911,
0.184314
],
[
1.713816,
-0.1947,
0.008135
],
[
0.640626,
-0.894746,
-0.235106
],
[
-0.318404,
0.090498,
-0.250369
],
[
0.105581,
1.313154,
-0.02673
],
[
1.510704,
1.117948,
0.140124
],
[
-1.635336,
-0.192795,
-0.558779
],
[
-2.449941,
-0.958947,
0.3808
],
[
-2.704803,
0.49444,
0.151626
],
[
3.72181,
0.013795,
0.06148
],
[
3.153507,
-1.576685,
-0.185262
],
[
-3.091041,
-1.708023,
-0.072748
],
[
-1.990784,
-1.24848,
1.321876
],
[
-2.413722,
1.189461,
0.933566
],
[
-3.538606,
0.810695,
-0.46695
]
] |
[
false,
false,
false
] |
C4H6N4O
|
C4H6N4O
|
A6B4C4D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.4,
0.26666666666666666,
0.06666666666666667
] |
[
7,
6,
7,
6,
7,
8,
7,
6,
6,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3060"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5465914241655374866886721
|
5465914241655374866886721151811867448984675954945222668375638854670207844674425787511607952313520304268708582037626823465995427444562676199272720900902736
| 2025-04-16T17:39:39
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -9,870.449491
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3214451826263203222162272
|
321445182626320322216227215693771374740483574056406166475897917684444142432803385160250719591235452721319246339017652175784803217455372115400362991460672
|
909879847667890602727818069288802090243472603464393498929734136566083963561189512688390214907752767822814026736896200034692929139701279889264153634568677
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.037741,
1.85925,
0.099031
],
[
0.486807,
0.418645,
0.098245
],
[
0.120851,
-0.416246,
1.2443
],
[
-0.504603,
-0.731336,
-0.045607
],
[
-1.909191,
-0.48805,
-0.205926
],
[
-3.083396,
-0.291939,
-0.374649
],
[
1.8145,
0.11746,
-0.52313
],
[
2.436232,
-0.894732,
-0.298029
],
[
-0.998589,
1.936133,
0.430541
],
[
0.659846,
2.457187,
0.772857
],
[
0.109871,
2.288348,
-0.906266
],
[
0.881762,
-1.081967,
1.393084
],
[
-0.120081,
-1.600204,
-0.575087
],
[
-4.123195,
-0.125236,
-0.512923
],
[
2.20343,
0.893141,
-1.215856
]
] |
[
false,
false,
false
] |
C6H7NO
|
C6H7NO
|
A7B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] |
[
6,
6,
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1730"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5475537262043478974396882
|
5475537262043478974396882186118783564148611634036016077603688246550305159917920802558791864650739393938236561339229456525279505377681117858417724022551555
| 2025-04-16T16:09:51
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,378.362364
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5743085310483664018307710
|
5743085310483664018307710753816887035345575934460746822837248044634236379606668579676159005939697189231205375668839276346069259824050898191188958717482074
|
3707874690230992297237550093510941628537616752263606437866465792237300662875442922248155079002022841590126488246197239645769971427479148488303833415191065
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.476563,
2.038325,
-0.022729
],
[
-1.197781,
0.568232,
-0.01036
],
[
-2.192194,
-0.309031,
0.112141
],
[
-1.589946,
-1.514721,
0.08613
],
[
-0.246587,
-1.436581,
-0.050611
],
[
0.057669,
-0.091641,
-0.113223
],
[
1.397642,
0.507215,
-0.263679
],
[
2.486506,
0.280499,
0.707261
],
[
2.472335,
-0.395717,
-0.549068
],
[
-1.101437,
2.511388,
-0.937665
],
[
-2.553408,
2.209244,
0.034508
],
[
-1.001668,
2.548161,
0.823073
],
[
-2.156485,
-2.343116,
0.14582
],
[
0.384983,
-2.307821,
-0.112223
],
[
1.436532,
1.436113,
-0.834679
],
[
3.272063,
1.02588,
0.828582
],
[
2.290395,
-0.34414,
1.577279
]
] |
[
false,
false,
false
] |
C6H8N2O
|
C6H8N2O
|
A8B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] |
[
6,
6,
7,
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1923"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5471016398685043872064731
|
5471016398685043872064731670008494019467051663157533511660631824628024188402309517088879307826085186156959596377751632065877475036799412276266299085480455
| 2025-04-16T15:43:52
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,782.041741
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9956441247950444857630648
|
995644124795044485763064842213908491329027131988876313847050977489923117779090818000045438161451974407645285193087358706634817673404217916465477403160720
|
9903599766217800476655780947740148181958704288817094841325121971201416360970063299617170995978523047781023326978266246666830857200042333305575006660603388
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.145995,
-1.253988,
0.408772
],
[
-1.359689,
-0.399084,
-0.391033
],
[
-1.56604,
1.104326,
-0.146731
],
[
-0.395299,
1.710425,
0.079164
],
[
0.625549,
0.73609,
0.028993
],
[
1.960265,
0.715319,
0.207097
],
[
2.20973,
-0.584527,
0.057567
],
[
1.123183,
-1.381021,
-0.20084
],
[
0.142423,
-0.502142,
-0.209045
],
[
-1.880804,
-1.131539,
1.327432
],
[
-1.629132,
-0.644131,
-1.42588
],
[
-2.537743,
1.573766,
-0.171201
],
[
-0.147134,
2.742187,
0.275548
],
[
3.213049,
-0.975081,
0.137635
]
] |
[
false,
false,
false
] |
C5H5N3O
|
C5H5N3O
|
A5B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.35714285714285715,
0.35714285714285715,
0.21428571428571427,
0.07142857142857142
] |
[
8,
6,
6,
6,
7,
7,
6,
7,
6,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2359"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5479093645786234991706359
|
5479093645786234991706359589526049530645283855364984223368239214690766792958471980075794189446481006870023755578383185230275810564144098225016875054239520
| 2025-04-16T20:37:32
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -10,941.090042
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5335075516226525570507626
|
5335075516226525570507626248847739754110174357025654377472752404387660330882332868094583285289871053940792272072191953774398907355016793215877368930795102
|
2980395795882211793046790510080489463868045759245000922082692776710618361284943134907919334500501852499344509316579962780639877500024261482505180900592260
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.758927,
-0.842208,
-0.315142
],
[
-1.30155,
-0.432221,
-0.265642
],
[
-1.005371,
1.039841,
-0.169921
],
[
-0.782895,
0.113054,
1.034129
],
[
0.741405,
0.409622,
1.002971
],
[
0.517971,
1.346683,
-0.211015
],
[
1.4118,
0.476147,
-0.979897
],
[
1.60905,
-0.447273,
0.039505
],
[
2.208524,
-1.486482,
0.079183
],
[
-3.377444,
-0.191771,
0.312326
],
[
-3.148683,
-0.788184,
-1.337134
],
[
-2.888074,
-1.869849,
0.039817
],
[
-0.645803,
-1.05783,
-0.867179
],
[
-1.776403,
1.786075,
-0.321585
],
[
-1.356841,
0.037286,
1.949246
],
[
1.192673,
0.759128,
1.928758
],
[
0.795548,
2.400462,
-0.191603
],
[
1.536138,
0.358519,
-1.976131
]
] |
[
false,
false,
false
] |
C7H9NO
|
C7H9NO
|
A9B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] |
[
6,
6,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_4495"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5486495933743211394203436
|
5486495933743211394203436077805675549048490914731640713665250995797223863769703838303937652666570414380089640927214799304307290090128476864439219390366181
| 2025-04-16T16:05:18
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,017.625382
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7348208796139930090000436
|
7348208796139930090000436564336872057443713676431128813794761199314307733623917723789590109398109081590958962275806113962100639211887295569429539457559517
|
11482252034980890220423338624318415782167379063198531882806738867670142929620927054101373729703686621671431471019016713794980223378615441751239865587477985
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.169554,
-0.067734,
0.473948
],
[
-3.003076,
-0.669791,
-0.068018
],
[
-1.877808,
0.35414,
-0.014141
],
[
-0.56038,
-0.176435,
-0.592941
],
[
0.53977,
0.859592,
-0.517664
],
[
1.251449,
1.001377,
0.765079
],
[
1.999058,
0.577507,
-0.437879
],
[
2.620204,
-0.796945,
-0.33775
],
[
3.669724,
-0.804518,
0.617009
],
[
-4.879073,
-0.716335,
0.454176
],
[
-2.715524,
-1.567704,
0.503359
],
[
-3.1678,
-0.98826,
-1.111054
],
[
-2.198475,
1.24998,
-0.560549
],
[
-1.723858,
0.656703,
1.027692
],
[
-0.258889,
-1.07595,
-0.047578
],
[
-0.703576,
-0.469804,
-1.641986
],
[
0.287028,
1.789177,
-1.02972
],
[
1.429804,
1.978826,
0.975527
],
[
2.656422,
1.319692,
-0.889
],
[
1.857152,
-1.547678,
-0.09102
],
[
3.070438,
-1.081082,
-1.294775
],
[
3.278237,
-0.467596,
1.432073
]
] |
[
false,
false,
false
] |
C6H13NO2
|
C6H13NO2
|
A13B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2727272727272727,
0.5909090909090909,
0.045454545454545456,
0.09090909090909091
] |
[
8,
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2769"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_5469017112533806048882623
|
5469017112533806048882623026442487620755770019009788766105360677182650664770382226898590194998928813338421355409989091644670798194639318194100697306495376
| 2025-04-16T20:09:39
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,876.374466
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3966076922504675684135004
|
3966076922504675684135004707097196519934406558164374766697771990420793823285176759478116056184232519289489132142360126402543652820005847276479568019409303
|
6382870868486296779624319553625870772541204377266182784007794259313406174551130558168501119889346276178982703361604375637616132953731072351121612787938217
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.10015737,
1.37067481,
0.09362256
],
[
0.06384153,
-0.03618858,
0.0304261
],
[
-1.05094065,
-0.61354923,
-0.10976723
],
[
-2.54266475,
-0.32468091,
-0.0286631
],
[
-3.07591662,
-0.92219183,
-1.34493034
],
[
-2.2627988,
-2.26316393,
-1.34285597
],
[
-1.48862841,
-2.06177496,
-0.02580829
],
[
-2.62112585,
-1.5597657,
0.86725795
],
[
0.80936596,
1.6701944,
0.19588077
],
[
-2.95220028,
0.61240091,
0.34016093
],
[
-4.15355955,
-1.0880201,
-1.29023988
],
[
-2.85610699,
-0.28797348,
-2.20647317
],
[
-2.90726255,
-3.14264058,
-1.28889576
],
[
-1.59586617,
-2.36178668,
-2.20218155
],
[
-0.84981627,
-2.86044625,
0.34580567
],
[
-2.20453638,
-1.3057236,
1.7646102
]
] |
[
false,
false,
false
] |
C5H8N2O
|
C5H8N2O
|
A8B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5,
0.125,
0.0625
] |
[
8,
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1068"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1101844321629043039657150
|
11018443216290430396571503394842045558517221202384262775415871684343824975389663204697681935621758854699935545885331086886696488637378368962460913686651987
| 2025-04-16T20:19:21
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -7,783.872343
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4953433243219429244401804
|
4953433243219429244401804257905295463073001101588440918270322154241527791206294764519283395687118267456252730772412665823941898058147486276724300866006226
|
5410589561888801133358685801828422857720103294121076490397193891843023097073270438830892963922844592328686560164265879259923429433428468426950958236829850
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.95289,
2.535142,
0
],
[
-1.244969,
1.050152,
0
],
[
0,
0.358514,
0
],
[
-0.176158,
-1.036283,
0
],
[
1.139256,
-1.68459,
0
],
[
2.166231,
-2.223023,
0
],
[
-1.883525,
3.105872,
0
],
[
-0.376883,
2.809359,
0.884219
],
[
-0.376883,
2.809359,
-0.884219
],
[
-1.827193,
0.764109,
-0.88686
],
[
-1.827193,
0.764109,
0.88686
],
[
-0.731689,
-1.37314,
-0.886016
],
[
-0.731689,
-1.37314,
0.886016
]
] |
[
false,
false,
false
] |
C4H7NO
|
C4H7NO
|
A7B4CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.5384615384615384,
0.07692307692307693,
0.07692307692307693
] |
[
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2142"
] | null |
data/MD/3492/MD_2464610594995880892303492.json
| null | null | null |
{"method_functional": "B2PLYP", "hash": "2464610594995880892303492282372792930755401040451350126711327069036909538543616125926190056157055395490894612276934186413839519756195025814790581938912972", "id": "MD_2464610594995880892303492"}
|
PO_5484909416503484202204410
|
5484909416503484202204410309983679289086838176081468190131770329300455175297423925989340730317046574633773107570677937142095267849460336576524602315593284
| 2025-04-16T16:56:16
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,810.765902
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1102020493751926266783105
|
11020204937519262667831053563253673770943348152707221421754770679684417291740144601878043190931227001766878994911441039363243190550432665784125734843779314
|
2009341939029988631072639505419116702210078029502113916180740498961675001569176074875279690310892843221897487757239606350720723633908346776203070842410821
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.06341977,
1.50358296,
0.10371662
],
[
-0.03126734,
-0.02063288,
-0.00101834
],
[
-1.46726024,
-0.49782082,
-0.18278892
],
[
0.7002602,
-0.52449346,
-1.12031578
],
[
2.09810297,
-0.51139156,
-0.98307896
],
[
2.65864452,
-1.28746169,
-2.1833005
],
[
4.11672353,
-1.34129489,
-2.17157923
],
[
5.27136174,
-1.37373346,
-2.14447477
],
[
1.09311078,
1.84133031,
0.25147454
],
[
-0.32549902,
1.97068768,
-0.80685237
],
[
-0.52524331,
1.86176714,
0.95399009
],
[
0.38498912,
-0.46928758,
0.91674131
],
[
-1.89372944,
-0.07708419,
-1.09886823
],
[
-1.50192134,
-1.58770626,
-0.25770666
],
[
-2.08686325,
-0.18476116,
0.66243462
],
[
2.50839523,
0.50882029,
-0.98196769
],
[
2.41105837,
-0.99467853,
-0.04408501
],
[
2.25530035,
-2.30522822,
-2.17770181
],
[
2.31956893,
-0.81194834,
-3.10951408
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] |
[
6,
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_409"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_5490797049836611135591833
|
5490797049836611135591833840535233570639119959475615400827133940857370248375844153464072241186393844808946826138392264564773044065570803929907345271429530
| 2025-04-16T16:08:14
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,008.778119
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6253851185643573062875573
|
625385118564357306287557300163592457224270883861633946766226910681087191907600705842738780503083400308605838420360089882738838390678363918271282351550384
|
9292458307931149646933931577185575559151322416670367748719604851029157930882309924585200296471539386053527130699394063990972821066783100223831207158365471
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.404593,
-1.270962,
-0.12231
],
[
1.64883,
0.000394,
0.298003
],
[
2.423768,
1.242289,
-0.170975
],
[
0.187968,
0.012699,
-0.207373
],
[
-0.607756,
-1.195348,
0.291906
],
[
-1.973902,
-1.160479,
-0.146432
],
[
-2.551639,
0.06351,
-0.171592
],
[
-2.029926,
1.200164,
0.003038
],
[
-0.586148,
1.275407,
0.213067
],
[
2.41763,
-1.37649,
-1.213754
],
[
3.444659,
-1.226684,
0.216262
],
[
1.96581,
-2.180695,
0.296986
],
[
1.613498,
0.023807,
1.397885
],
[
2.452617,
1.295278,
-1.265895
],
[
1.983617,
2.172178,
0.197905
],
[
3.458312,
1.203877,
0.184798
],
[
0.200224,
-0.031758,
-1.306151
],
[
-0.214418,
-2.140775,
-0.083707
],
[
-0.597073,
-1.229976,
1.390771
],
[
-3.615083,
-0.036008,
-0.383032
],
[
-0.400312,
1.494496,
1.274992
],
[
-0.226485,
2.147503,
-0.341228
]
] |
[
false,
false,
false
] |
C7H13NO
|
C7H13NO
|
A13B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3181818181818182,
0.5909090909090909,
0.045454545454545456,
0.045454545454545456
] |
[
6,
6,
6,
6,
6,
8,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2642"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1043541481946231531608246
|
10435414819462315316082462518217184818464440832636758112771693691884383297005458313432597725277179084294555009903699024190461412447958440532449961974795606
| 2025-04-16T16:32:50
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,007.76092
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8481682719523197845544569
|
8481682719523197845544569704994601770251113285427297486050776769609856886118134982550977178953514864138189262053882835526724585061868465629777375947632144
|
4291224769345630122352687527441507450175231971930262979648551678307106998740007919432547292817132836194630928832997189933859079441008012048553714961221868
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.038338,
-0.387726,
-0.113049
],
[
1.77351,
0.334872,
0.352723
],
[
1.516197,
1.625784,
-0.455432
],
[
0.549318,
-0.572033,
0.286483
],
[
0.556177,
-1.640633,
-0.281489
],
[
-0.744125,
-0.079901,
0.95787
],
[
-1.611833,
0.51126,
-0.058548
],
[
-2.409029,
-0.430045,
-0.84168
],
[
-3.049474,
0.425805,
0.194026
],
[
2.938602,
-0.705302,
-1.154557
],
[
3.907244,
0.272772,
-0.033655
],
[
3.228999,
-1.283811,
0.48367
],
[
1.884086,
0.624959,
1.40825
],
[
1.441823,
1.396058,
-1.523285
],
[
0.587456,
2.119344,
-0.16046
],
[
2.345873,
2.325326,
-0.315898
],
[
-1.203496,
-0.950658,
1.455286
],
[
-0.535024,
0.683452,
1.71473
],
[
-2.514541,
-0.188729,
-1.895154
],
[
-2.292776,
-1.489021,
-0.626565
],
[
-3.375304,
-0.059028,
1.112646
],
[
-3.627947,
1.300344,
-0.088892
]
] |
[
false,
false,
false
] |
C7H13NO
|
C7H13NO
|
A13B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3181818181818182,
0.5909090909090909,
0.045454545454545456,
0.045454545454545456
] |
[
6,
6,
6,
6,
8,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_3084"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1043554371083517292110983
|
10435543710835172921109832783745699646885111953043829421256975316426335943677184498988582913374852984048421257271219110965298332904380710184163226442114945
| 2025-04-16T16:09:56
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,379.988086
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1073224703499844932234966
|
10732247034998449322349664988620667687987497568779505575351131507850235632838299903518161593515176275136177671762991597671920428951348355511736303293269300
|
7431397426005669247652465572934930520916366104994610320577134719520484730435140928351392178299058830757519632295276234710641767814013647015179101904303206
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.432124,
-0.912037,
0.000045
],
[
1.414307,
0.201391,
-0.000059
],
[
1.691547,
1.376973,
-0.00003
],
[
0.063935,
-0.216435,
-0.00005
],
[
-0.235172,
-1.552557,
-0.000037
],
[
-1.550983,
-1.598228,
0.000015
],
[
-2.129395,
-0.303086,
0
],
[
-1.074837,
0.574247,
0.000016
],
[
-1.075336,
2.065998,
0.000037
],
[
3.42306,
-0.459056,
-0.000482
],
[
2.302263,
-1.552055,
0.875854
],
[
2.30162,
-1.552956,
-0.874989
],
[
-2.052377,
-2.555859,
0.000026
],
[
-3.176119,
-0.043421,
0.000017
],
[
-0.559237,
2.469622,
0.875035
],
[
-0.559664,
2.469633,
-0.875216
],
[
-2.108536,
2.421548,
0.000274
]
] |
[
false,
false,
false
] |
C6H8N2O
|
C6H8N2O
|
A8B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] |
[
6,
6,
8,
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_774"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1043755210194433450217816
|
10437552101944334502178162650666072381413253762544371198132183182323280195134590334931853177840345255330479753607723024613310505563771877561460012145744498
| 2025-04-16T20:29:58
|
DS_3td9plyix4ib_0
| 1
|
Octopus
|
DFT
| -1,840.40778
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7503560406875962078722258
|
7503560406875962078722258521007294052552431516990975347928054399649172562142138314409353331707148411056632651292772281675042762350287959148908547438181969
|
3302000593479456739249591958986319118050096600064843315814414087299323190376961694776358016586304107213897060171580494089251970201644231086608893782968413
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.05635737,
1.26569664,
-0.12966376
],
[
-0.03946328,
0.01533942,
-0.01892782
],
[
-1.24298964,
-0.89951659,
0.06460989
],
[
-0.64798808,
-2.30517531,
-0.06693351
],
[
0.85272145,
-2.09821939,
0.07308731
],
[
1.72191089,
-2.90586023,
0.16689191
],
[
1.1217816,
-0.74062584,
0.05970283
],
[
0.88974798,
1.64878919,
-0.15286025
],
[
-1.73431481,
-0.74936785,
1.03029745
],
[
-1.96669769,
-0.64191842,
-0.70954726
],
[
-0.98864062,
-3.01905124,
0.68485056
],
[
-0.83280851,
-2.75644705,
-1.04668606
]
] |
[
false,
false,
false
] |
C4H5NO2
|
C4H5NO2
|
A5B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4166666666666667,
0.08333333333333333,
0.16666666666666666
] |
[
7,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_723"
] | null |
data/MD/9866/MD_1050083842533186217009866.json
| null | null | null |
{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
|
PO_1043967056790676577728768
|
10439670567906765777287681860233025764847810602329238567806000121399200029111977885890215130121428558004170737482357331545043175478280496321559110024634044
| 2025-04-16T17:05:19
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -12,389.85925
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1976310465378017349861063
|
1976310465378017349861063270588072079804088647532151537254751658998564502016772982422254459028679355082910169698562091552901329916416644707357854729595758
|
11682228338958114071434712815772497339971768159235255712867163607408105165783396800117107800409169471383566388686713408824087157185901093013152538811798480
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.929378,
0.709699,
-0.082734
],
[
2.12674,
-0.49807,
0.029545
],
[
0.862748,
-0.399653,
0.06562
],
[
0.003578,
-1.634226,
0.241779
],
[
-1.232262,
-1.514497,
-0.435772
],
[
-1.994553,
-0.435295,
0.054076
],
[
-1.252348,
0.896391,
0.022962
],
[
-1.81063,
1.969387,
0.03752
],
[
0.128287,
0.787346,
-0.011029
],
[
3.987359,
0.440302,
-0.057878
],
[
2.746611,
1.24295,
-1.027638
],
[
2.748987,
1.416447,
0.742015
],
[
0.533657,
-2.490972,
-0.173053
],
[
-0.160242,
-1.81215,
1.318829
],
[
-2.882771,
-0.339676,
-0.572885
],
[
-2.327551,
-0.61167,
1.091803
],
[
0.619081,
1.669222,
-0.075004
]
] |
[
false,
false,
false
] |
C5H8N2O2
|
C5H8N2O2
|
A8B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.29411764705882354,
0.47058823529411764,
0.11764705882352941,
0.11764705882352941
] |
[
6,
7,
6,
6,
8,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_1622"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
PO_1044570325625557679308463
|
1044570325625557679308463985019841752381061346209259043231149113361394175737224111276064075364878482517551013337057111847848335080397821309187476549319078
| 2025-04-16T20:35:09
|
DS_3td9plyix4ib_0
| 1
|
Gaussian
| null | -11,985.074532
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1768885987761884738504234
|
1768885987761884738504234809759858629228436580467426068379276552518957955141391172701358642990191053345009331921864943626275013883053960916360377778062550
|
9192942549600722513995724305905321725807651648763013753145283193805555249541512512702202249368977178085450771357267817130594320303292552168445065334071168
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.842116,
0.038958,
-0.417374
],
[
-1.369097,
0.378614,
-0.20245
],
[
-1.195323,
1.674444,
0.372574
],
[
-0.676107,
-0.666926,
0.650329
],
[
-0.106077,
-1.821692,
-0.033296
],
[
0.811367,
-0.868186,
0.606652
],
[
1.673365,
-0.006896,
-0.280904
],
[
2.657024,
0.882443,
0.455264
],
[
1.551035,
0.015149,
-1.483288
],
[
-3.322931,
0.805575,
-1.030665
],
[
-2.944113,
-0.927731,
-0.919632
],
[
-3.376893,
-0.019546,
0.540244
],
[
-0.856817,
0.419031,
-1.166149
],
[
-1.733441,
1.717133,
1.170922
],
[
-1.135752,
-0.825147,
1.628923
],
[
-0.185227,
-2.661736,
0.5332
],
[
1.269369,
-1.148503,
1.553383
],
[
3.281416,
0.30581,
1.146224
],
[
3.282721,
1.415242,
-0.261179
],
[
2.091895,
1.606937,
1.054405
]
] |
[
false,
false,
false
] |
C6H11NO2
|
C6H11NO2
|
A11B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3,
0.55,
0.05,
0.1
] |
[
6,
6,
8,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"CHON_2426"
] | null |
data/MD/3233/MD_2603606962396995252223233.json
| null | null | null |
{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.