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_1060267720245897089314819
|
10602677202458970893148193491451866668411521995467161605753579207811534436655292399458934277390660126831136460123006600669047460335084979392652424308074572
| 2025-04-16T16:00:44
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.283244
|
[
[
2.62255879,
-2.30487976,
-1.9612122
],
[
-0.7316781,
2.98388398,
0.05448375
],
[
0.43486079,
0.65387062,
1.15101913
],
[
0.65836882,
1.85141081,
1.24005604
],
[
-0.32112444,
-1.05851323,
0.56926064
],
[
0.03436417,
1.30239144,
2.65255927
],
[
0.58976171,
1.09842273,
1.7182344
],
[
-0.89036019,
-2.72228404,
-2.46508822
],
[
-0.49007818,
-1.6467332,
-0.56996017
],
[
0.50905059,
0.4608789,
-0.94475972
],
[
-1.58203465,
0.45107326,
1.78154576
],
[
0.58642495,
0.35646342,
0.56920094
],
[
-0.84107703,
-1.29738706,
-2.36949638
],
[
-0.28893025,
-3.10476497,
-3.95642564
],
[
2.42563823,
0.11108889,
0.91065341
],
[
0.23053486,
-1.15339333,
-0.6115353
],
[
-1.97475194,
1.89938231,
2.61482376
],
[
-0.6175554,
3.1887381,
-0.84292976
],
[
-3.0302774,
3.09900613,
-0.60403989
],
[
-0.45691582,
-4.5157233,
1.60203278
],
[
1.65971918,
0.44876395,
0.27607282
],
[
-5.70436722,
-0.59657933,
-0.73908156
],
[
-1.04612535,
0.61592418,
-0.18492196
],
[
7.37416501,
-3.8323767,
-0.26672102
],
[
1.70986141,
1.97215967,
0.26464904
],
[
-1.86183459,
1.64305881,
0.3767159
],
[
1.00180203,
0.0961177,
-0.26513584
]
] |
[] | null | null | null | null | null | null | 8.31484
| 2.909305
| null |
CO_5941632350326377562143830
|
594163235032637756214383084041251308345415741345950802671994639589883528270661074430748781013809363718786800937924597250948798005337288601910764286372346
|
7146167795145631252601439704453061260352877019262496583242974904768011964560206152975962015718021298775934973388018969965048609929556270638822398563364192
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.24837514,
1.90566861,
1.31323901
],
[
-1.33648181,
1.75193139,
0.17185172
],
[
-1.84011634,
2.92944831,
2.20661238
],
[
-2.96614425,
1.00365251,
1.27363765
],
[
-0.55447095,
2.95057008,
-0.21262616
],
[
-1.48732002,
0.79379166,
-0.87905312
],
[
-0.10200803,
2.99050169,
-1.53744892
],
[
-0.24749954,
4.01018861,
0.62125514
],
[
0.57633612,
3.79599304,
-1.55801759
],
[
0.21009763,
2.03915139,
-1.71305615
],
[
-0.86472442,
3.85861936,
1.76024886
],
[
-0.76449469,
4.6925826,
2.43106563
],
[
-2.02039022,
3.19309202,
3.33247797
],
[
-2.76799968,
0.93207554,
-1.42070478
],
[
-3.59190718,
-0.4443846,
-1.50935388
],
[
-2.62990821,
1.41094488,
-2.41080577
],
[
-3.30030297,
1.73656916,
-1.09666836
],
[
-4.98197203,
-0.52220865,
-1.30628544
],
[
-2.90853819,
-1.71216936,
-1.60304583
],
[
-5.61873239,
-1.67653198,
-1.17251239
],
[
-5.77422103,
0.26732807,
-1.3516147
],
[
-4.94780562,
-2.93327388,
-1.2348837
],
[
-6.61886656,
-1.77080497,
-0.81504853
],
[
-3.73764638,
-2.83415259,
-1.72093919
],
[
-5.60895815,
-3.90893873,
-1.2492316
],
[
-3.06189524,
-3.78883548,
-1.94012689
],
[
-1.85609915,
-1.79907847,
-1.67093819
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1048"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8497/MD_7741274756092480413808497.json
| null |
{"dihedrals": [258.37, 231.44, 333.95], "hash": "7741274756092480413808497761030691898787861495436511480006120464866797510941407989689285622376749612936845170930953352526619134935994091724825610379265301", "id": "MD_7741274756092480413808497"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4676208092638347783625957
|
4676208092638347783625957450491106935077129979944969836493835071370488238327171460664304104669329163029244115617822370625119538786356749901614912834100641
| 2025-04-16T17:12:24
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.641435
|
[
[
0.16200671,
1.66661763,
0.9145086
],
[
-0.57115286,
-2.83185157,
-2.47773105
],
[
-1.41464624,
-1.66704495,
-4.31613259
],
[
1.4107561,
0.01866009,
0.57332675
],
[
-2.51995008,
-1.91923935,
-4.37672037
],
[
0.45360984,
1.46803129,
2.77918657
],
[
-0.35163866,
0.27466243,
1.44178005
],
[
-3.22159524,
1.45680437,
-0.05660132
],
[
0.46636746,
-0.16698524,
-1.22046943
],
[
2.7373086,
0.31728444,
1.10090136
],
[
4.62352362,
-4.80451436,
-0.46108154
],
[
-3.59096406,
4.95221502,
4.15121948
],
[
2.39452504,
1.76613044,
2.63214821
],
[
0.58356938,
-1.149746,
0.19264596
],
[
6.39384187,
1.86332115,
6.83389492
],
[
-0.64671312,
0.01919994,
-1.75347639
],
[
-1.86099011,
0.10031666,
0.80252072
],
[
-4.45447946,
-3.4338896,
-3.48326031
],
[
0.02676922,
2.20925739,
-3.30467865
],
[
1.47367607,
-2.19671548,
2.10995569
],
[
0.06381316,
1.42767807,
-0.72674092
],
[
-1.77081289,
2.38309437,
-1.36806661
],
[
-1.48377222,
-0.82210015,
-1.04098811
],
[
-0.82303026,
-5.31653635,
0.08127764
],
[
-0.27799151,
-0.52657479,
-0.49085772
],
[
-0.68609739,
3.49775313,
-1.80472742
],
[
2.88406705,
1.41417144,
3.26816646
]
] |
[] | null | null | null | null | null | null | 9.54229
| 3.642351
| null |
CO_4823845301920635834193473
|
4823845301920635834193473638581011230177484683933460605551595165795063113920617687653171900229380716647516260356855941518394001536776431018683339173547124
|
4235115271063391890907280967202643300486862479615111389231666162500084750525474614911092748220265202136819473994808056002698595434393788012003084361819202
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.46439802,
1.97766712,
1.7900504
],
[
-1.20183543,
1.49748318,
0.76815836
],
[
-1.07242003,
2.88663172,
2.70377938
],
[
0.56171375,
1.7425937,
1.71786752
],
[
-2.58375398,
1.59173169,
0.89797619
],
[
-0.70087482,
0.69558517,
-0.33484888
],
[
-3.48850747,
0.91364612,
-0.07938384
],
[
-3.12765049,
2.39384608,
1.71267828
],
[
-3.14689516,
1.17547452,
-0.971508
],
[
-4.55807436,
1.07510743,
-0.10906475
],
[
-2.39138948,
3.20285686,
2.40382609
],
[
-2.82979975,
3.79472183,
3.00771702
],
[
-0.64491052,
3.47610752,
3.39167702
],
[
-0.01546773,
-0.46020243,
0.17890336
],
[
-1.06734061,
-1.63662253,
0.15244465
],
[
0.36488497,
-0.33694944,
1.26863695
],
[
0.94929486,
-0.62558299,
-0.45622044
],
[
-1.93504078,
-1.71383032,
-0.76842157
],
[
-1.05753406,
-2.49455573,
1.33420586
],
[
-2.78575685,
-2.83526655,
-0.65415709
],
[
-1.94990133,
-1.26568912,
-1.72104843
],
[
-2.56774083,
-3.8726492,
0.34181581
],
[
-3.42273558,
-2.9434022,
-1.47410602
],
[
-1.7447693,
-3.61629154,
1.45393947
],
[
-3.22225855,
-4.72111444,
0.40156299
],
[
-1.5447421,
-4.59041446,
2.22762034
],
[
-0.55483642,
-2.15587458,
2.12186627
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_788"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8950/MD_1804068691741908490068950.json
| null |
{"dihedrals": [245.94, 96.45, 221.98], "hash": "1804068691741908490068950400847684962821056309092878593206566732345695107613633515356669212009603067710766618484208797178294362187260153659913476797309493", "id": "MD_1804068691741908490068950"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4681399760007561591260568
|
4681399760007561591260568216813072200845178829110151312570658861634291427626246811382199231742146809036985588064711140701079208307762018947853740029694047
| 2025-04-16T18:54:58
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.092686
|
[
[
-2.23672971,
-1.25167775,
-3.75744189
],
[
2.47964823,
2.13073367,
2.98003899
],
[
-0.68454611,
3.86736957,
0.12211432
],
[
1.01095309,
1.61371632,
2.29434891
],
[
0.58464758,
4.18424361,
-1.78369874
],
[
-2.84871277,
-4.81491481,
0.78059732
],
[
0.27057222,
1.18987784,
1.98448943
],
[
-2.14848665,
-1.3666242,
-0.98736536
],
[
-0.16470218,
-2.0002519,
-1.85354805
],
[
-0.46571073,
-1.41899807,
0.76756826
],
[
2.97835225,
-1.12552012,
1.53123508
],
[
-1.2378356,
-0.71096099,
-1.00169342
],
[
0.32474967,
-0.72809,
-0.55970126
],
[
0.95128716,
1.23667781,
-1.22994839
],
[
-0.5420685,
-0.94838462,
2.26634691
],
[
-0.47203245,
0.39714048,
0.45644798
],
[
1.35905242,
-0.69429942,
-0.94809914
],
[
0.96733594,
-1.31638062,
0.41880352
],
[
7.68808084,
-3.97498913,
2.32959231
],
[
1.22963318,
-0.25089399,
1.2584276
],
[
-0.05047916,
-0.20504751,
1.02053235
],
[
-0.20559043,
-0.2808658,
-1.77310727
],
[
-1.3880297,
1.77126734,
-2.47225443
],
[
-2.49285932,
-0.53196807,
-0.34119994
],
[
-0.30636374,
0.49706178,
0.24660739
],
[
1.86623718,
0.55783525,
-0.11927615
],
[
-6.46640271,
4.17394332,
-1.62981631
]
] |
[] | null | null | null | null | null | null | 8.962931
| 2.983342
| null |
CO_1844814235176541694384290
|
1844814235176541694384290756771806426637053068280114949994350011660640046138215684445670526188211012499691565255230216533416954485628853846086138720722787
|
10421962070252258625334348718742072252317564144938788423818774951539075992008599072990478768238327366517797984251873475291147965091046578509294985848421707
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.47540779,
2.44186963,
-2.85366394
],
[
-0.36947326,
1.71861532,
-1.72806417
],
[
-0.32259278,
3.79088649,
-2.81170633
],
[
-0.85925638,
1.85026863,
-3.82825836
],
[
0.24185372,
2.3295603,
-0.5673406
],
[
-0.49000433,
0.43250319,
-1.74770961
],
[
0.73436661,
1.76330212,
0.56308749
],
[
0.55519164,
3.68788563,
-0.58032961
],
[
0.84034987,
2.54069565,
1.31429619
],
[
0.14462245,
1.03409546,
0.86547454
],
[
0.07997965,
4.42235276,
-1.63164361
],
[
0.45444194,
5.47073611,
-1.46160297
],
[
-0.68173552,
4.51625322,
-3.5488663
],
[
-1.9136737,
-0.10991587,
-1.61980827
],
[
-1.9608515,
-1.18266778,
-0.61095955
],
[
-2.08400765,
-0.50022274,
-2.64447341
],
[
-2.6798052,
0.68409013,
-1.29524763
],
[
-0.81172613,
-1.86603935,
-0.22742731
],
[
-3.15942058,
-1.40405134,
0.12599422
],
[
-0.8012066,
-2.70638359,
0.94871432
],
[
0.0280472,
-1.75097619,
-0.94036071
],
[
-1.93945727,
-2.79105942,
1.76564627
],
[
0.07041286,
-3.3253104,
1.50936216
],
[
-3.11199335,
-2.17647276,
1.30585801
],
[
-1.90722762,
-3.53339122,
2.56303704
],
[
-4.1499185,
-2.41411319,
1.74599041
],
[
-3.87559386,
-0.82104507,
-0.07471138
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_137"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4420/MD_1337080320489451813054420.json
| null |
{"dihedrals": [109.85, 227.86, 150.68], "hash": "13370803204894518130544209180244895733564396390831937685585592824436202397152367750600079881410538093613647737850953567038434547955590121575594818165819134", "id": "MD_1337080320489451813054420"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4685778578108436255320242
|
468577857810843625532024240767035971564035257356846404205772824342910007740428466847400775534488168800362598432677956186381361739176229648609400325071263
| 2025-04-16T18:20:07
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.209903
|
[
[
1.25700625,
-1.32702979,
-0.21073284
],
[
-4.1356046,
1.82917676,
-3.18930713
],
[
-0.54569888,
3.14074667,
-2.69889922
],
[
-0.36577527,
2.23994904,
0.73352189
],
[
4.02694637,
-4.11896231,
4.56199151
],
[
2.2033863,
-0.45530868,
0.85363422
],
[
-3.27171284,
3.21749624,
-1.72576085
],
[
-2.27793416,
-1.92222611,
-1.70858124
],
[
-0.91011465,
-3.15542087,
-1.12261157
],
[
-1.84742286,
-0.86809257,
0.47584139
],
[
3.85347439,
0.10669945,
3.63147387
],
[
2.80003805,
1.46365363,
0.39765413
],
[
0.95908251,
-0.34992059,
0.00101655
],
[
0.09856238,
3.22233097,
-0.47726402
],
[
-1.77462145,
-3.00179596,
-4.73424028
],
[
0.49082412,
-1.00113387,
1.11225485
],
[
-2.78371973,
-0.56219113,
-0.2596237
],
[
2.35982983,
1.56676905,
3.79326817
],
[
-0.48749284,
-3.16321763,
-0.87004995
],
[
-2.76622847,
-2.43817822,
0.31102842
],
[
0.22827834,
0.42099778,
-0.83020171
],
[
2.94579674,
3.8978805,
1.48943348
],
[
0.57296975,
0.02523264,
0.14026933
],
[
-1.49364037,
-0.53019986,
-5.07768968
],
[
-0.63421371,
-0.57047845,
-0.98506708
],
[
0.13596431,
-0.12904657,
2.71314624
],
[
1.36202052,
2.46226987,
3.6754952
]
] |
[] | null | null | null | null | null | null | 7.348055
| 3.445951
| null |
CO_6099501385236428614464235
|
6099501385236428614464235398081528285552183060923402998293615668037175619599392502750910751245076463455839248073207543879078253835108581636592750099971066
|
12692906120515420109450534797122168430779978464303440449410794037761117284285279186187498212642981609149692204945215744320026172259490472332795236608800592
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.09615969,
2.04960462,
-1.12111
],
[
-0.20903996,
1.85379602,
-1.35183791
],
[
1.45596176,
3.39449212,
-1.1903146
],
[
1.71902191,
1.07742778,
-1.08700414
],
[
-1.04037487,
2.98537614,
-2.00530211
],
[
-0.91107481,
0.66522275,
-1.21925998
],
[
-2.29152053,
2.73889583,
-2.2433949
],
[
-0.64543988,
4.20410073,
-2.18142095
],
[
-2.43201051,
1.89444813,
-2.66336129
],
[
-2.3708516,
3.51219478,
-2.94093961
],
[
0.59680362,
4.33384898,
-1.91228936
],
[
0.65530113,
5.3770128,
-2.06962179
],
[
2.3653167,
3.85085614,
-0.86523787
],
[
-0.4054334,
0.09070159,
0.08951374
],
[
-1.26084333,
-1.03506463,
0.47132608
],
[
-0.61988859,
1.03338335,
0.63965833
],
[
0.77861749,
-0.02127119,
0.12217234
],
[
-1.86721342,
-1.85693694,
-0.67902898
],
[
-1.46453559,
-1.53284383,
1.7056026
],
[
-2.19192948,
-3.14265243,
-0.41285773
],
[
-1.98218561,
-1.44983588,
-1.65066042
],
[
-2.2921763,
-3.74159563,
0.903418
],
[
-2.69807874,
-3.69398825,
-1.22499412
],
[
-1.85964747,
-2.87674247,
1.98062367
],
[
-2.37061593,
-4.75724354,
1.25420431
],
[
-1.86297603,
-3.39713446,
2.86918182
],
[
-1.25728825,
-0.92588455,
2.4643804
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_343"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4253/MD_1329475974793561162304253.json
| null |
{"dihedrals": [215.55, 169.02, 204.01], "hash": "13294759747935611623042535741796025049428309216961741522873433192912463005322343989680093294443512717034722535367327427346248298549100418858284377315814701", "id": "MD_1329475974793561162304253"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1021207473266971313791989
|
10212074732669713137919898448623096922540225401978268678084536636263867872396511294170841751673393755374336173379453032270040889056110509800006811123711474
| 2025-04-16T16:08:05
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.183546
|
[
[
-6.09359429,
0.58624824,
-1.78165455
],
[
3.15932969,
3.59678683,
1.12185045
],
[
0.43056723,
-1.69567255,
0.8190628
],
[
2.84355497,
-0.54116637,
0.49171955
],
[
-2.63790317,
-0.71960266,
2.55020642
],
[
1.05761062,
-0.71147526,
-1.46766615
],
[
-1.59709776,
3.89849886,
-3.24657969
],
[
1.72798205,
-2.05908906,
-0.09717862
],
[
-0.13581389,
-0.95447774,
0.61401652
],
[
2.63264134,
-1.41203857,
1.34222984
],
[
-2.12260324,
1.35538968,
-2.45753049
],
[
1.60264584,
0.24050658,
0.79675966
],
[
-0.39192777,
-1.18543639,
0.43319763
],
[
-0.94998404,
-1.95728694,
-0.37998937
],
[
-2.4734571,
-3.15286912,
-0.51660482
],
[
0.60163322,
0.65360644,
0.73050816
],
[
-0.15109982,
0.78836914,
0.17138466
],
[
2.75286285,
4.22245409,
2.59094477
],
[
2.62885781,
2.43777782,
1.60651083
],
[
-1.0555682,
-0.32278167,
2.20909679
],
[
-0.48065806,
-0.3010701,
-0.08396732
],
[
0.78508043,
1.95498803,
-0.74877837
],
[
0.18734482,
-0.7253589,
-0.08955995
],
[
-1.01013238,
-0.94182889,
0.13733581
],
[
-1.21254187,
-2.54525345,
0.21850391
],
[
0.91994253,
0.20577711,
-2.4740112
],
[
-1.01767181,
-0.71499517,
-2.48980725
]
] |
[] | null | null | null | null | null | null | 6.375725
| 2.756002
| null |
CO_2383823303680000106630164
|
2383823303680000106630164071189830873312904125750841172825975921508052778747433986923311202295946656029415552738197059289149164102179709124994514494062578
|
6524458685075318100090570446863615049302565307078411191805005714834523333516155110798063698093533749274432638509558705254261490657268255324082449635591296
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.16710531,
2.42719794,
0.96099168
],
[
-1.00244735,
1.50575062,
0.83526906
],
[
-0.12876167,
3.83634314,
0.73920239
],
[
1.01326831,
1.87841476,
1.13788775
],
[
-2.27119865,
2.02056732,
0.6196318
],
[
-0.93176141,
0.2093802,
1.24999474
],
[
-3.32861285,
1.08049614,
0.82869957
],
[
-2.57769735,
3.34555455,
0.63553622
],
[
-3.16079147,
0.30892508,
1.41678337
],
[
-4.30883195,
1.47369417,
0.55401703
],
[
-1.49183793,
4.14167698,
0.73742833
],
[
-1.94959444,
5.12406659,
0.48594306
],
[
0.5846612,
4.6913235,
0.62346946
],
[
-0.95418973,
-0.652714,
0.11522152
],
[
-1.58553435,
-1.97331516,
0.49499785
],
[
-0.0160356,
-0.89709257,
-0.40683285
],
[
-1.59857608,
-0.30496074,
-0.69665745
],
[
-2.04237549,
-2.97870753,
-0.60574293
],
[
-1.99508923,
-2.30309684,
1.80775399
],
[
-2.57251087,
-4.16188613,
-0.24720823
],
[
-1.74218252,
-2.68197393,
-1.61326604
],
[
-2.8137028,
-4.4293343,
1.16295929
],
[
-2.98338505,
-4.78932805,
-1.0185951
],
[
-2.56825668,
-3.51522092,
2.18270677
],
[
-3.11085537,
-5.34907317,
1.50653201
],
[
-2.88999893,
-3.70612764,
3.29937036
],
[
-1.61031334,
-1.68425433,
2.75086932
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_831"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0137/MD_4991262932318340185990137.json
| null |
{"dihedrals": [85.75, 209.42, 355.99], "hash": "4991262932318340185990137348420873553610744236370583701420640158568173572018124387650698763476649060003494499232630890348896129595614637279674269047736751", "id": "MD_4991262932318340185990137"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1021470208649005197834880
|
10214702086490051978348807047082198707094440410812812810350079655676375500522794025610498409790943122360194107463091748032387970087580783075219963165884093
| 2025-04-16T16:20:54
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.363442
|
[
[
2.51106086,
4.07568946,
1.64821332
],
[
-1.89656959,
-3.30376253,
-1.70683184
],
[
-3.18750487,
-2.28524108,
-3.31359576
],
[
0.12846675,
-0.67807359,
-0.1165723
],
[
-0.28331394,
-0.5290291,
-0.9694593
],
[
1.22190644,
2.41092013,
0.22209199
],
[
6.14341951,
-0.28079025,
0.01769076
],
[
-3.10183974,
-1.14230737,
-2.71254417
],
[
-3.51959421,
-2.3477322,
3.19166128
],
[
-0.66488556,
3.71154555,
-1.71591249
],
[
2.58326547,
-0.73597893,
4.03321288
],
[
-0.01478865,
0.24655592,
-0.18586886
],
[
0.88235862,
0.54433126,
0.83854115
],
[
-0.38334936,
-4.51823965,
1.33645638
],
[
1.29701177,
5.92296593,
-2.86812528
],
[
-0.28271364,
0.60485523,
-0.884925
],
[
-1.08240468,
1.63619884,
0.35419049
],
[
-0.95051068,
-3.84608807,
1.66204762
],
[
1.36877562,
-1.42937103,
4.35605598
],
[
-0.29901807,
-2.28459555,
-1.07209284
],
[
0.95895663,
1.24469567,
-0.37878666
],
[
-1.01399288,
-0.14851436,
1.83039076
],
[
-0.13230257,
1.72460534,
1.009817
],
[
0.00804387,
0.75117023,
-4.16294264
],
[
0.98756784,
1.04109439,
-0.76225775
],
[
0.07647563,
-0.88914986,
1.398061
],
[
-1.35452057,
0.5042456,
-1.04851572
]
] |
[] | null | null | null | null | null | null | 6.707452
| 3.202055
| null |
CO_4893698647238249916894975
|
4893698647238249916894975769908842981875190324315533090151682238050737688601700552382104880996589779972528494996694996101455140211530296952777569053793463
|
3829885368005926970641294402075702939945850837935095001012995130159232355388617764944918683890143854366963390462185988857902090343744498607642287295057457
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.47589759,
1.5037096,
2.18413817
],
[
-1.1758364,
1.4555627,
1.0293456
],
[
0.18005115,
2.8037968,
2.50122981
],
[
-0.39350826,
0.71823861,
2.91063376
],
[
-1.61139212,
2.61801463,
0.36573156
],
[
-1.70421101,
0.15346184,
0.55559922
],
[
-2.80676483,
2.38155047,
-0.52322335
],
[
-0.97797796,
3.78109468,
0.61208924
],
[
-3.41675987,
2.1718334,
0.15275821
],
[
-3.17254241,
3.2226339,
-0.77206504
],
[
-0.09596346,
3.83811876,
1.54546291
],
[
0.42421205,
4.7805094,
1.6934697
],
[
0.69584542,
2.87355858,
3.41680856
],
[
-0.8209113,
-0.93724919,
0.57874928
],
[
-1.8163934,
-2.28566182,
0.4800985
],
[
-0.32633678,
-1.09570112,
1.58502045
],
[
-0.01173598,
-1.17327112,
-0.19484065
],
[
-2.64175994,
-2.28617606,
-0.6695485
],
[
-1.99911067,
-3.0694424,
1.55033158
],
[
-3.4723962,
-3.42857474,
-0.6717437
],
[
-2.71914778,
-1.74961241,
-1.58150706
],
[
-3.70265031,
-4.22960424,
0.46924252
],
[
-3.79918221,
-3.98076912,
-1.62147195
],
[
-3.06585682,
-3.9523929,
1.71129395
],
[
-4.49043364,
-5.04579322,
0.53344711
],
[
-3.42694462,
-4.36007239,
2.60494151
],
[
-1.20626957,
-3.05504624,
2.38377066
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_815"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1392/MD_1428590993144353317271392.json
| null |
{"dihedrals": [143.4, 162.21, 252.17], "hash": "1428590993144353317271392956253089593906879644972997539908884175419144170015634946387082964778190938335792239203863618251198967624407081875668608121470027", "id": "MD_1428590993144353317271392"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1064070419292290790801868
|
10640704192922907908018684576118831624957344276568645102353192797092568337007022378355591780005823706701986951719032755261416466806957135765134158863457464
| 2025-04-16T20:58:52
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.880355
|
[
[
-0.3610492,
3.00672056,
-2.22503775
],
[
-2.08432515,
0.11025339,
4.90515498
],
[
1.74291602,
-1.01395687,
-2.2380099
],
[
-0.32024548,
1.35666624,
-1.28646397
],
[
0.77543668,
-1.45935305,
1.89845803
],
[
1.88795523,
-0.74453769,
-0.51584222
],
[
1.35423541,
-0.39440732,
-1.78226697
],
[
-0.26830994,
-1.10000808,
2.12548392
],
[
0.12758411,
-0.67238903,
0.67108695
],
[
-1.38221527,
0.14656641,
0.28116404
],
[
1.59588751,
-1.00759179,
-5.29944248
],
[
-1.99263258,
2.9739396,
2.74729939
],
[
-0.22506313,
-1.09462563,
1.95511279
],
[
0.71480356,
-1.1541236,
-0.18438544
],
[
-1.33707088,
2.39636397,
-3.02493113
],
[
-0.19207124,
0.44288204,
-1.94402978
],
[
-1.95146849,
-0.30665442,
2.15790034
],
[
-0.20244205,
1.40049095,
0.16068786
],
[
0.94607761,
-3.32682158,
0.58747126
],
[
3.69061952,
1.40373307,
0.24907475
],
[
1.38009149,
-2.45810406,
1.33031135
],
[
2.71459692,
2.72606864,
0.61546874
],
[
-2.57150573,
-0.49318718,
-0.81923627
],
[
-3.58341667,
0.87355996,
-1.61122206
],
[
0.38706485,
-1.63928189,
0.77059163
],
[
0.4177763,
-1.22525881,
0.62163396
],
[
-1.26322941,
1.25305618,
-0.14603202
]
] |
[] | null | null | null | null | null | null | 5.625495
| 2.82161
| null |
CO_3263939091519508431012421
|
326393909151950843101242117227785373355149408975796680590405973144366927258171361721288608323058431215474820023053640150855227982174968791137104844428740
|
523327104834597635553479314521278767293706045265102990616646942610259267797137046305728317916484579516480317002451760886679997948573029965372722605280255
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.19000584,
0.70183449,
1.83031309
],
[
-1.71178725,
1.21565184,
0.46161905
],
[
-2.98563459,
1.69122268,
2.55007899
],
[
-1.94389338,
-0.28462099,
2.33933056
],
[
-2.06876768,
2.58232795,
-0.00229467
],
[
-0.85964963,
0.50270051,
-0.25757839
],
[
-1.59658983,
3.09266768,
-1.17995513
],
[
-2.69729572,
3.41760928,
0.79859857
],
[
-1.84054127,
4.0600694,
-1.41790148
],
[
-0.62443496,
2.83002437,
-1.44784204
],
[
-3.07603004,
2.95762677,
2.06713803
],
[
-3.34047253,
3.75628328,
2.59816938
],
[
-3.60297407,
1.57926619,
3.38377011
],
[
0.01372991,
-0.42712075,
0.41702024
],
[
-0.7497548,
-1.79414152,
0.70334005
],
[
0.32788337,
-0.1252518,
1.49122557
],
[
0.93030818,
-0.48042117,
-0.35905428
],
[
-2.05191403,
-1.91409661,
0.10502523
],
[
-0.26268346,
-2.82276919,
1.45338376
],
[
-2.87495249,
-3.04097407,
0.35128607
],
[
-2.52795976,
-0.98583358,
-0.48200234
],
[
-2.42517022,
-4.13182472,
1.09536817
],
[
-3.77639916,
-2.95749343,
-0.13323369
],
[
-1.0443926,
-3.98877871,
1.65984391
],
[
-3.25462635,
-4.78604733,
1.23697368
],
[
-0.64138763,
-4.71859221,
2.30098138
],
[
0.81121703,
-3.02533905,
1.76439346
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_716"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8432/MD_1002824311018745442418432.json
| null |
{"dihedrals": [148.03, 82.2, 187.69], "hash": "10028243110187454424184323729772819385447095659838728187975139938293130384330005497615178067780403222415445923343779205751415996436402884768237969533520508", "id": "MD_1002824311018745442418432"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4724215476243833332653294
|
4724215476243833332653294378112181203125230382952559708542586991858063226963604981102686054956660085348462062136800864701974246428652136348964031074766530
| 2025-04-16T15:44:22
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.513771
|
[
[
0.79062329,
1.31186056,
1.31882825
],
[
-2.01129634,
-3.15642876,
-0.95177818
],
[
-0.41706805,
-0.21301582,
-4.41223026
],
[
0.12415472,
-0.44728114,
-0.33184183
],
[
0.55649565,
1.03384879,
0.32161754
],
[
-0.26062716,
1.08351208,
0.89408697
],
[
0.73602939,
0.39469259,
0.71461651
],
[
2.04588889,
-0.88850372,
-2.5348447
],
[
0.53524781,
-1.09088404,
-0.45582144
],
[
-3.10623117,
1.4255689,
-0.20914553
],
[
-0.44999999,
2.22596309,
4.81562078
],
[
1.45453553,
-2.25635409,
-1.3068472
],
[
-0.82200477,
0.41174156,
2.00481122
],
[
-0.69042696,
-1.26061593,
-0.69178713
],
[
-1.60015587,
0.76947335,
-1.198968
],
[
-0.0178825,
-0.28270539,
-0.18683218
],
[
1.16989396,
-0.56597846,
0.25648288
],
[
0.46825273,
0.94109921,
1.87896001
],
[
1.28756018,
-0.61973892,
1.12667748
],
[
0.48210258,
-1.91589109,
0.10605569
],
[
-0.77312452,
-0.25999306,
-1.13563924
],
[
0.73274645,
-0.62704796,
0.22160426
],
[
0.05243657,
0.78795501,
1.83403011
],
[
1.44575022,
4.26564937,
-2.54040147
],
[
-0.08074855,
0.61170734,
-0.38533667
],
[
-0.74988452,
-1.2612494,
1.2020973
],
[
-0.90226756,
-0.41738409,
-0.35401516
]
] |
[] | null | null | null | null | null | null | 5.324248
| 2.142147
| null |
CO_2626101297932069872181302
|
2626101297932069872181302023202123583918373228104232444685419980532909811783699377516695085994181280048110173552720880186602989897894610026583171222219709
|
3821656327919773524053204238342372935346175021398553347243563873760404232884648307302738823383191763773659587263749472316107278673449102991846976074150127
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.55652787,
1.51171602,
2.64101731
],
[
-1.16843561,
1.54337696,
1.31486131
],
[
-2.65091707,
2.26667192,
3.06722171
],
[
-0.88795795,
1.20277183,
3.44713678
],
[
-2.12756417,
1.98953856,
0.36898209
],
[
-0.22211063,
0.68485523,
0.71680549
],
[
-1.66312024,
1.93921603,
-0.96823992
],
[
-3.29383907,
2.62775924,
0.73813286
],
[
-1.84246347,
2.89781656,
-1.32089676
],
[
-0.61695767,
1.58033545,
-0.9666403
],
[
-3.50857149,
2.76739605,
2.00699409
],
[
-4.32833679,
3.56880988,
2.38657762
],
[
-2.67919567,
2.55345761,
4.06096546
],
[
0.01286386,
-0.59929996,
1.27856503
],
[
-0.84813,
-1.80587143,
0.69768471
],
[
0.00151627,
-0.5500168,
2.37582685
],
[
1.00051249,
-0.74804972,
0.90171551
],
[
-0.96939268,
-1.92463189,
-0.7438947
],
[
-1.64715654,
-2.64447346,
1.47939598
],
[
-1.96042935,
-2.71182792,
-1.33033645
],
[
-0.17744197,
-1.29812738,
-1.17500941
],
[
-2.66296411,
-3.62154279,
-0.44495389
],
[
-2.03385251,
-2.92671391,
-2.45669575
],
[
-2.44085221,
-3.72153896,
0.94857157
],
[
-3.25844372,
-4.45333104,
-0.84330195
],
[
-2.98207853,
-4.39755794,
1.52188504
],
[
-1.38357604,
-2.53099332,
2.55349185
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_703"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7044/MD_7774952214098329862557044.json
| null |
{"dihedrals": [233.64, 92.26, 235.75], "hash": "7774952214098329862557044164245248333254661623862820497037173374139754772086240442370023927986280582265667952844885670137767089914810885814255420975029009", "id": "MD_7774952214098329862557044"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4702755730044103454637148
|
470275573004410345463714840694348610392539775222351847395032536279446826451691486535528899257394428974155975031047600357929170505498859312143046419038895
| 2025-04-16T16:51:35
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.746926
|
[
[
-1.23446906,
1.26904758,
1.2032933
],
[
-0.34919812,
1.56937472,
-0.29609495
],
[
2.07414064,
0.82662242,
-0.99138721
],
[
0.62717381,
0.13398079,
-0.547025
],
[
0.64688342,
0.18573488,
0.18951249
],
[
-0.53519072,
-1.05803224,
-2.45298434
],
[
-0.96432727,
1.22320884,
0.14037337
],
[
-0.82014326,
0.26009541,
-1.6829525
],
[
0.45684961,
-0.69947666,
0.16055152
],
[
-0.02915949,
0.07256719,
-0.0327103
],
[
-0.25625638,
0.82475344,
2.31295409
],
[
-0.66827789,
-2.35076072,
-0.9269282
],
[
0.01682904,
-2.65810626,
0.88329077
],
[
3.47138584,
0.37148539,
1.70475257
],
[
1.49740756,
2.29775975,
-4.77866485
],
[
-1.42758996,
-1.39389753,
1.96279548
],
[
-0.78241149,
0.50572085,
0.00671871
],
[
3.00332668,
0.26582728,
-0.6726351
],
[
2.27524144,
-3.81283239,
2.12929829
],
[
2.92686827,
-3.16904064,
1.40568392
],
[
-0.68912175,
1.56608998,
-0.40628647
],
[
-2.96108087,
-1.05454621,
0.56710181
],
[
-1.38194873,
1.65444796,
-0.96215078
],
[
-0.88117559,
0.64270744,
1.8046989
],
[
0.76109896,
1.49840081,
-1.30036509
],
[
-2.02378636,
-0.42589015,
0.63612758
],
[
-2.75306833,
1.45475805,
-0.05696799
]
] |
[] | null | null | null | null | null | null | 5.50977
| 2.417013
| null |
CO_1027571956287430331092450
|
10275719562874303310924504203662792067678235153545553605346369239703038818599583158314955708309789159544668020134879973490810055104034249834738516947061942
|
876510011371142723252228616918895518931096172871930217291465056609084098221849465049547196470013343444988736753606040324260645235679456520104557365165993
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.42487751,
3.21539803,
-1.35160238
],
[
-0.72608258,
2.11820112,
-0.85204477
],
[
-0.86355739,
4.52401398,
-1.40623954
],
[
-2.52709073,
3.08334488,
-1.34612864
],
[
0.66952175,
2.2735924,
-0.66285515
],
[
-1.41589675,
1.00708187,
-0.46840634
],
[
1.45824124,
1.09878261,
-0.56439476
],
[
1.22967214,
3.49611722,
-0.56511311
],
[
1.0378484,
0.47871753,
-1.24187762
],
[
2.43885474,
1.27625033,
-0.74216798
],
[
0.51404878,
4.57360224,
-1.03437049
],
[
0.97504811,
5.63343311,
-0.78510256
],
[
-1.25279304,
5.56017924,
-1.80876817
],
[
-1.96563521,
0.16535068,
-1.6722912
],
[
-1.95752964,
-1.20639964,
-0.91140688
],
[
-1.25327992,
0.45916401,
-2.58903119
],
[
-2.9649298,
0.45103534,
-1.92602869
],
[
-0.87405968,
-2.07212976,
-0.93068284
],
[
-3.10539061,
-1.58763913,
-0.34748555
],
[
-0.69953572,
-3.04463546,
-0.00543416
],
[
0.03673057,
-2.11768398,
-1.55266358
],
[
-1.74224409,
-3.3992509,
0.78254184
],
[
0.25167993,
-3.70145313,
0.15848641
],
[
-2.92756808,
-2.77330943,
0.40404641
],
[
-1.85229573,
-4.25669897,
1.54304284
],
[
-3.70988513,
-3.11702365,
1.00263362
],
[
-3.95492951,
-1.03328062,
-0.36297718
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_243"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1089/MD_1019027830625967020501089.json
| null |
{"dihedrals": [247.98, 152.38, 95.65], "hash": "10190278306259670205010899170014275942339455226690985780476728638330803708136445234700890102919439893558832208960722057399649678768429864808365203644607879", "id": "MD_1019027830625967020501089"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4699529275148023701998412
|
469952927514802370199841227768685999998391849555205824457357461597169715362810931746353929148625311851827896781612288583302843981089790021763202172023792
| 2025-04-16T17:11:10
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.127242
|
[
[
-2.22081527,
-2.18752178,
-6.144502
],
[
2.85955539,
0.22120268,
3.63950894
],
[
-2.52946495,
0.46656559,
4.85806746
],
[
0.54224633,
-0.24873864,
0.35076463
],
[
-1.5279244,
-2.15235476,
1.06933025
],
[
-0.01689629,
-1.23184066,
-0.18797732
],
[
0.7456709,
2.8455498,
1.74971407
],
[
3.0655257,
3.71401377,
-1.83509942
],
[
-0.06976151,
-0.60814922,
-1.09083981
],
[
0.14872329,
-1.45709025,
-2.23775497
],
[
-2.27077691,
-2.73447612,
0.3877689
],
[
1.73760662,
1.1820712,
1.43785393
],
[
0.13670061,
0.22860924,
-0.71207208
],
[
1.09526259,
1.94891822,
-3.34622052
],
[
-0.06007536,
-0.74143432,
-0.04761413
],
[
-0.58375814,
0.40042334,
1.33303989
],
[
-0.4359715,
0.9368938,
0.04993921
],
[
0.81720311,
0.10342406,
3.68843041
],
[
-0.68708389,
-1.33007602,
-3.93321273
],
[
-0.21694545,
-1.91436986,
-0.37046021
],
[
-0.46026661,
0.56727048,
-0.87713068
],
[
-1.47272779,
1.02309073,
-1.26707054
],
[
0.79195735,
0.14200469,
2.1489796
],
[
0.4680366,
0.54980305,
3.43890385
],
[
-0.15854298,
-0.6720588,
-0.07362504
],
[
0.81277169,
0.56253742,
-1.0260972
],
[
-0.51024913,
0.38573236,
-1.00262449
]
] |
[] | null | null | null | null | null | null | 6.890006
| 2.626226
| null |
CO_6662182004356302619486699
|
666218200435630261948669936180262198620504819011456074556203916800864057238134366792245453164137691249774368749636798470594663373030028545074142107693288
|
6452100238731511811147938321563036585137129420446389616963015383717987007671669684313509127227444708309235859043255969036683316119362601926619116323934977
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.82340865,
2.86888618,
-0.74673847
],
[
-1.9596293,
2.39206376,
-0.08874868
],
[
0.37489232,
3.50093974,
-0.45913615
],
[
-1.01138626,
2.69810703,
-1.83581289
],
[
-1.76516355,
2.58694643,
1.32067895
],
[
-2.87854863,
1.49686746,
-0.49489878
],
[
-2.61905988,
1.90304229,
2.32647061
],
[
-0.72881222,
3.17254237,
1.81215484
],
[
-3.53973943,
2.36634574,
2.36957164
],
[
-2.29851634,
2.33276968,
3.28510777
],
[
0.22788144,
3.81745686,
0.90922126
],
[
0.64922472,
4.66954192,
1.31914911
],
[
1.17709923,
3.83406345,
-1.07452233
],
[
-2.68329853,
0.04472188,
-0.03986717
],
[
-3.4093875,
-0.74940711,
-1.09120539
],
[
-3.07071449,
-0.15849695,
0.91909965
],
[
-1.60951177,
-0.27370712,
-0.05873496
],
[
-3.41272976,
-0.40960362,
-2.55693565
],
[
-3.94164086,
-1.89544802,
-0.51255139
],
[
-4.00938842,
-1.23390318,
-3.45412623
],
[
-2.78554217,
0.45949753,
-2.6812944
],
[
-4.41840072,
-2.50449933,
-2.88094456
],
[
-4.19586041,
-1.10683559,
-4.59020798
],
[
-4.50946352,
-2.81492252,
-1.55491648
],
[
-4.90861072,
-3.13468221,
-3.60342032
],
[
-5.07073624,
-3.69543155,
-1.13365354
],
[
-3.80511407,
-2.18161456,
0.55865774
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_928"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6750/MD_6908974876123934546276750.json
| null |
{"dihedrals": [300.48, 204.84, 211.99], "hash": "6908974876123934546276750848105679328648008352421419741684226649145339785940455592215416682150339385813290960066776011294013457352503134028306503830556702", "id": "MD_6908974876123934546276750"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4708612062924480731376068
|
4708612062924480731376068669907313723647174500394176243137524407036044893794003565181375498550896608927202542929519027626428181130181957100774736335633156
| 2025-04-16T16:23:10
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.540375
|
[
[
1.43265052,
0.29609616,
-3.08571355
],
[
1.61589634,
5.02831442,
-2.11857117
],
[
-0.56161031,
-3.40494282,
4.14026724
],
[
-2.62341343,
0.4735096,
1.65565853
],
[
-0.62795297,
-0.60968913,
0.48459793
],
[
1.48196919,
-0.65700438,
-0.86893414
],
[
-1.82358375,
0.02982793,
0.6621806
],
[
1.63665875,
0.88241008,
2.54686509
],
[
0.48993478,
0.1404064,
-1.02305142
],
[
-0.22081852,
-0.62207167,
0.02159596
],
[
2.89100882,
-1.85856441,
-3.73146029
],
[
-0.9475274,
0.14262329,
0.50538875
],
[
-2.00267093,
2.38037192,
-0.54902022
],
[
-3.17755947,
-0.34864715,
2.30199321
],
[
1.90754586,
-2.52109809,
0.19711982
],
[
1.12887174,
-0.44860503,
-1.20858655
],
[
0.95388437,
-0.84434731,
0.50609825
],
[
-0.23281619,
0.46684165,
-0.359551
],
[
-1.83045229,
1.08131507,
-1.01857648
],
[
3.27498066,
1.85160523,
1.05143613
],
[
-0.23591418,
0.4814718,
0.4206629
],
[
-2.01299804,
-0.3873439,
-0.83657963
],
[
-2.47719436,
-1.32888494,
-0.84898458
],
[
2.89935051,
-0.32576551,
2.03100087
],
[
-0.63844092,
0.41478699,
-0.03811377
],
[
-1.34994677,
0.20468309,
-2.02340982
],
[
1.05014802,
-0.51729927,
1.18568735
]
] |
[] | null | null | null | null | null | null | 5.690642
| 2.51965
| null |
CO_8844102462659959148281290
|
884410246265995914828129062040660522218243025711875410889338533642339614175677689713470346261704562359917451409063841309629458722229747203041662120532516
|
2621069537198329264186595260857435345283955168922677991440086218559277028095404584070275495123113104330623985580279298103803203065847971402088257556059372
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.43640631,
1.90071089,
-0.8272657
],
[
-2.66157419,
0.83858899,
-0.36474515
],
[
-3.1017005,
2.79131222,
-1.96120024
],
[
-4.42639221,
1.90558099,
-0.57272872
],
[
-1.35908391,
0.82584038,
-1.11462415
],
[
-2.98573162,
0.3368657,
0.84309566
],
[
-0.1539986,
0.33428352,
-0.53216026
],
[
-1.31611583,
1.277859,
-2.3743372
],
[
0.65248026,
0.68955947,
-0.99575324
],
[
-0.10065107,
0.71911432,
0.41390419
],
[
-2.03918598,
2.39851731,
-2.62661876
],
[
-1.62576908,
2.84785254,
-3.55764915
],
[
-3.73484248,
3.46020061,
-2.38870743
],
[
-2.62857052,
-1.04778917,
0.71653518
],
[
-1.86696396,
-1.47235737,
1.92858695
],
[
-2.09332425,
-1.21909452,
-0.16553476
],
[
-3.66075338,
-1.4559578,
0.54966264
],
[
-0.67622475,
-2.21614272,
1.70099335
],
[
-2.24429507,
-1.24592288,
3.26754934
],
[
0.1746173,
-2.51918349,
2.76495497
],
[
-0.35429201,
-2.50142682,
0.6831722
],
[
-0.14114781,
-2.16002366,
4.07771648
],
[
1.35709125,
-2.4940596,
2.69829799
],
[
-1.45450949,
-1.62429796,
4.34424733
],
[
0.61423237,
-2.38742001,
4.84611036
],
[
-1.49167681,
-1.45432778,
5.4838785
],
[
-3.2323593,
-0.7008757,
3.24821386
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1576"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7884/MD_9479655958724444981647884.json
| null |
{"dihedrals": [303.83, 133.87, 49.11], "hash": "9479655958724444981647884939981468412039297197837838896060210267451094154564457469198187173680326530489792387673228676279797174011321245933198065626258549", "id": "MD_9479655958724444981647884"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1022205960528277204258883
|
10222059605282772042588835929871638189095653860663699988411586036650146076484438707768569209995387624847699932983279240619954793921096485422750759970383789
| 2025-04-16T21:12:41
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.415592
|
[
[
-1.1997442,
-2.42988067,
1.3222179
],
[
-0.22351293,
-0.18164181,
1.09688397
],
[
0.50616639,
6.04244316,
-7.26570994
],
[
-0.18924572,
-1.63553389,
2.36631788
],
[
2.35088202,
3.51233033,
-2.21056101
],
[
0.11062028,
-1.45928445,
0.96910135
],
[
-0.15324135,
0.64309469,
-0.98360498
],
[
-1.93925033,
-0.33092014,
-0.72381227
],
[
-0.21539886,
-0.83819886,
0.54937491
],
[
-0.06607199,
0.06822238,
-1.16134606
],
[
0.66458625,
-3.89766893,
5.18991091
],
[
-0.2652019,
-1.08179988,
-0.70567302
],
[
1.26908433,
0.81212302,
1.82544529
],
[
-3.69226563,
0.39675755,
-2.69371473
],
[
0.41606545,
0.78437295,
0.78195563
],
[
-0.51358971,
0.60016973,
2.60055912
],
[
2.98339971,
-0.18195654,
-1.27973042
],
[
-0.21948723,
-2.14562836,
1.96711653
],
[
1.08919745,
-0.03542027,
0.71177927
],
[
-1.14721936,
-1.78031661,
-1.81753725
],
[
-0.04216986,
1.36231299,
-0.66514613
],
[
1.31949103,
2.35869515,
0.13448703
],
[
1.42484616,
0.72900368,
1.09492181
],
[
-2.58375012,
-0.47877943,
-3.29792471
],
[
-0.45572646,
0.71617348,
-0.11415266
],
[
1.14305614,
-1.59664211,
2.93692649
],
[
-0.37151955,
0.04797283,
-0.62808491
]
] |
[] | null | null | null | null | null | null | 9.463502
| 2.701969
| null |
CO_2486293872496848902731037
|
2486293872496848902731037488045146148684914156988403923886226915380896390680328797544158293455747243649367348376032332953520672165942631372583170598318572
|
7964906629882505226201695062321723905994150090175282969944604701836384411008566783736085403809215646369564773152870348820403754142157117662233501850001239
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.50121716,
2.84175208,
0.24131554
],
[
-0.35549712,
2.17291636,
-0.63273075
],
[
1.30709849,
3.80164943,
-0.0289959
],
[
0.58085832,
2.61004749,
1.24279349
],
[
-0.43005514,
2.63054993,
-1.8636052
],
[
-1.19040315,
1.15127084,
-0.32654571
],
[
-1.22790833,
2.13081574,
-2.83936928
],
[
0.32127964,
3.81038843,
-2.29041169
],
[
-1.68618097,
1.26399762,
-2.70217276
],
[
-0.72153183,
2.18569934,
-3.69205494
],
[
1.04632394,
4.53801115,
-1.51761842
],
[
1.4546608,
5.56705724,
-1.66445562
],
[
2.05586021,
4.22737185,
0.53794854
],
[
-0.64712844,
0.00189298,
0.37030286
],
[
-1.49697132,
-1.22938532,
0.01373648
],
[
-0.70785274,
0.13449975,
1.39117394
],
[
0.34632337,
-0.18551726,
0.20686405
],
[
-2.24554838,
-1.5064696,
-1.13579576
],
[
-1.45833829,
-2.14607066,
1.07691245
],
[
-2.96282778,
-2.73203593,
-1.11718593
],
[
-2.24094137,
-1.01731767,
-2.0694587
],
[
-2.74552412,
-3.77063482,
-0.18859166
],
[
-3.69513104,
-2.9969139,
-1.97091374
],
[
-1.92211329,
-3.41466176,
0.92668071
],
[
-3.02308997,
-4.82842194,
-0.30638754
],
[
-1.89191676,
-4.2757134,
1.47407146
],
[
-0.88707073,
-1.90889315,
1.99898611
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_332"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5087/MD_2949768816607381092695087.json
| null |
{"dihedrals": [132.91, 207.28, 208.46], "hash": "2949768816607381092695087919367188973612649855698204172847949343798619618347384612567375410661528249089223305510499082874379772516538552413569663805492825", "id": "MD_2949768816607381092695087"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1022310294001865169046829
|
1022310294001865169046829301017486763853323822220193819037120241533295525361194823400620883314103580098172254824165741959644731187817052248094735368740005
| 2025-04-16T21:56:50
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.383939
|
[
[
-1.72440508,
0.54123077,
-1.25756083
],
[
-1.61183165,
1.57013583,
4.14021123
],
[
-2.39578332,
1.2411365,
1.61302519
],
[
-0.41285459,
-0.44857562,
0.04330612
],
[
0.96302145,
-1.97128663,
-4.00908172
],
[
3.42511976,
-1.60061834,
1.76708358
],
[
-1.63666618,
1.00721836,
-0.66290677
],
[
-0.56616098,
0.16895447,
1.43991764
],
[
0.27463489,
-0.46114431,
-0.66629158
],
[
0.44507284,
-1.55359732,
-0.99734065
],
[
11.20871335,
-0.38347886,
1.39101002
],
[
-5.56560466,
0.70794985,
-1.4355219
],
[
-0.88508716,
-0.31849856,
-0.79626447
],
[
-0.13842986,
0.82752074,
0.24041009
],
[
-1.37650808,
-4.35265058,
-2.51618069
],
[
0.60449927,
1.22371712,
0.01856961
],
[
-2.01647526,
-0.03513975,
1.03205171
],
[
2.4420468,
1.1996694,
-2.10832814
],
[
-0.61511944,
3.84402106,
0.78889945
],
[
1.85757256,
-0.37623503,
-3.52818073
],
[
-0.67862127,
1.9185884,
1.78042678
],
[
-1.05084462,
-1.07040147,
0.10349276
],
[
-1.2500861,
0.16213066,
2.24247145
],
[
2.07138846,
-2.60642291,
0.73623561
],
[
-0.80366079,
-0.55154052,
0.65013878
],
[
-1.46813495,
1.14645824,
0.22919491
],
[
0.90420461,
0.1708585,
-0.23878747
]
] |
[] | null | null | null | null | null | null | 11.301204
| 2.940919
| null |
CO_1267046432407146120878526
|
12670464324071461208785261841670622844669131741581695683696690517320343676676758403288651904332328199087258458232163592340313100299957198517780436872927787
|
1575103933851877819395216957075775963572139401081491484704782684550607915427700589786915670038511610108036766460643275183609006632636119015471268796908636
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.71687291,
1.25239527,
-1.73183144
],
[
-1.53628863,
1.14047319,
-0.39366374
],
[
-2.98467122,
1.42277511,
-2.25572701
],
[
-0.81411773,
1.22948303,
-2.34909847
],
[
-2.55858576,
1.7949735,
0.58268529
],
[
-0.35223069,
0.56864371,
-0.23027654
],
[
-2.29175423,
2.29602699,
1.8917904
],
[
-3.76298875,
1.8973431,
-0.04494791
],
[
-1.53463241,
2.04643259,
2.50493828
],
[
-2.79177023,
3.15267126,
2.23569424
],
[
-4.14250567,
1.62845136,
-1.33364042
],
[
-5.0494981,
1.74590083,
-1.65983124
],
[
-2.97006584,
1.6492479,
-3.30260352
],
[
0.39831941,
-0.13715293,
0.817597
],
[
-0.32168064,
-1.27473333,
1.51226206
],
[
0.57193922,
0.4959304,
1.67740826
],
[
1.41505622,
-0.35004146,
0.29250909
],
[
-1.09369826,
-1.17813224,
2.70296779
],
[
-0.44586369,
-2.56038932,
0.79166926
],
[
-1.93679005,
-2.11114782,
3.2776929
],
[
-0.7823438,
-0.25955386,
3.08731814
],
[
-1.9327174,
-3.27821492,
2.53601086
],
[
-2.65872579,
-1.81377914,
3.9469103
],
[
-1.30990449,
-3.47280755,
1.30659943
],
[
-2.4684044,
-4.14240079,
2.84987512
],
[
-1.07457896,
-4.52459444,
0.94151392
],
[
-0.11997923,
-2.72754563,
-0.2198934
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1505"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4410/MD_7062697989607368262784410.json
| null |
{"dihedrals": [25.98, 50.16, 76.73], "hash": "7062697989607368262784410611964785453722351845002153662044756750282525106509951086889986993974078199239468755712255597344411799247607270451796551584194746", "id": "MD_7062697989607368262784410"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1065553502896620179803414
|
10655535028966201798034143291919506386841952303268182043182136077106231196880905340077721954858255310213834536683744057136495217861678280092526235183823784
| 2025-04-16T16:33:14
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.329238
|
[
[
-0.69879364,
2.74013562,
-0.2773835
],
[
-0.06952349,
-2.13404431,
-2.19753862
],
[
-0.83713154,
0.83506327,
1.38186841
],
[
1.59613592,
-0.92962777,
0.44037624
],
[
-0.82793089,
1.2465052,
-0.29732307
],
[
2.9642022,
3.06747453,
1.21045125
],
[
-1.36874675,
-3.20978305,
-0.79928042
],
[
0.01488099,
-2.45463126,
-1.3489658
],
[
1.762869,
1.10773756,
-0.22666432
],
[
-0.33950545,
3.00537231,
1.60460118
],
[
-2.33159591,
-6.74348701,
-0.25746764
],
[
2.1510874,
6.42189785,
1.5636824
],
[
0.42463272,
-1.14461569,
-1.13924756
],
[
-3.57194503,
1.34023768,
2.54819545
],
[
-1.84574031,
-0.7935357,
-0.32904678
],
[
1.83508453,
-1.87986248,
-0.28796353
],
[
0.57005654,
-0.11423336,
-1.82547857
],
[
-2.29345738,
-1.71987978,
0.93005576
],
[
-0.14844563,
0.92376281,
-1.80732938
],
[
2.75909923,
-0.85669384,
-1.25777789
],
[
1.41555915,
0.69708932,
0.58157873
],
[
0.53981627,
-1.69835437,
1.33998447
],
[
-2.20313073,
1.68051958,
-0.18247646
],
[
-2.98323221,
-0.47086594,
0.48382499
],
[
1.38627972,
2.92575164,
-1.49407064
],
[
-0.62101955,
-0.76719391,
-0.59011362
],
[
2.72049483,
-1.0747389,
2.23350888
]
] |
[] | null | null | null | null | null | null | 7.139835
| 2.991374
| null |
CO_3786677139494869804674567
|
3786677139494869804674567077966179812886490195271904031289846279997144735176661016419486460685249832227626069779636239234129360001752457635107365784494728
|
1463121836886957041550962635380148696715471077538693653134568568836935379425468756034758488650407380891838782056187783896357381058714278910954325255283202
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.42502297,
3.08627903,
-0.30602317
],
[
-0.45124268,
2.12427348,
-0.35277093
],
[
-0.93771276,
4.41418632,
-0.14980927
],
[
-2.53949483,
3.06848234,
-0.52304033
],
[
0.93597077,
2.41881388,
-0.14424262
],
[
-0.72380214,
0.85001677,
-0.98898218
],
[
1.86310321,
1.40161429,
-0.25571719
],
[
1.34309054,
3.70332284,
0.13063334
],
[
2.7309743,
1.65851296,
-0.61813736
],
[
1.6313419,
0.44637516,
-0.75538215
],
[
0.41777296,
4.66473557,
-0.00519144
],
[
0.72383831,
5.51838249,
0.30132632
],
[
-1.59588981,
5.27466726,
0.18744513
],
[
-1.96706892,
0.37201442,
-0.83444526
],
[
-1.94360962,
-1.04383445,
-1.2523696
],
[
-2.84760134,
1.10445492,
-1.20143237
],
[
-2.25657435,
0.36691366,
0.3197025
],
[
-0.991984,
-1.90940454,
-0.67942105
],
[
-3.05283666,
-1.63031414,
-1.88949439
],
[
-1.35688253,
-3.24533587,
-0.3043488
],
[
-0.14257817,
-1.49843791,
-0.22840846
],
[
-2.5128503,
-3.82341156,
-0.87466044
],
[
-0.48964772,
-3.94567346,
0.10289537
],
[
-3.10388894,
-3.01715057,
-1.82722495
],
[
-2.95045964,
-4.90622557,
-0.50167415
],
[
-3.97846926,
-3.39155144,
-2.30737038
],
[
-3.91849306,
-1.09475967,
-2.58840588
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_198"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1621/MD_3598052773749780392391621.json
| null |
{"dihedrals": [160.61, 193.68, 214.44], "hash": "3598052773749780392391621399974632970772336203019225429314243973138567875034305696812977219666352429612608855229977153672125421313966025621052361357760608", "id": "MD_3598052773749780392391621"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1022910655209892828776205
|
10229106552098928287762059626119328550928928760028862396292041645736612948087313344098473389678874956860116457593298237378947220019318813890227116893236270
| 2025-04-16T20:42:25
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.300016
|
[
[
0.18836081,
-2.06645657,
1.0432911
],
[
2.87064021,
-0.09797819,
-0.73154794
],
[
0.06157424,
4.52696842,
-2.52787849
],
[
-0.46040148,
-0.17992504,
-1.15143522
],
[
-1.65695,
-1.39286474,
3.10520525
],
[
-1.74243346,
-0.84213611,
0.81462785
],
[
1.84856688,
1.44825555,
-5.24050895
],
[
-0.32961514,
0.44661734,
-0.02757346
],
[
-2.82900754,
3.24785446,
1.14550926
],
[
1.05991809,
-3.31767581,
3.02974542
],
[
0.79270038,
-5.31448516,
-1.06974595
],
[
-0.33641818,
1.47524593,
0.32225156
],
[
-0.27793891,
0.22930795,
1.45184682
],
[
0.54306617,
2.4485479,
-3.71901615
],
[
3.87144333,
0.01007769,
-3.24104398
],
[
-0.36613179,
-0.08580113,
2.93730732
],
[
0.09908351,
-0.03320183,
0.56763935
],
[
-0.62760812,
-1.64807737,
1.71211669
],
[
1.30302076,
-0.9377434,
4.2134643
],
[
1.49306238,
-3.48304206,
2.86921794
],
[
-0.50201535,
0.73859609,
-0.32062366
],
[
-2.36133281,
2.28340042,
-0.88239769
],
[
0.51589685,
2.05913447,
-1.85273351
],
[
0.16779725,
1.52317863,
-3.0996772
],
[
0.20094953,
-0.60961093,
-0.05976949
],
[
-2.12235392,
0.45903615,
-0.2759514
],
[
-1.4038737,
-0.88722265,
0.98768022
]
] |
[] | null | null | null | null | null | null | 5.742611
| 3.025466
| null |
CO_8249844414454956526348122
|
8249844414454956526348122783004881953758552001606382284039143573351841425580758022858878265804449141254701846311125451267613696506740047764489007948191707
|
1441823729667692699975647721242204271377491349220830096772748056709208431273987289709849686583039053875043215500767137441872620561805337317290934547026932
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.83167984,
2.25801875,
0.45979637
],
[
-2.86941078,
2.14663944,
-0.90890717
],
[
-3.5309452,
3.23836275,
1.10564807
],
[
-2.32590324,
1.55325233,
1.16005038
],
[
-3.13973805,
3.3219835,
-1.69190001
],
[
-2.13626128,
1.130697,
-1.59435063
],
[
-3.25637631,
3.02046624,
-3.00889163
],
[
-3.54600855,
4.43620773,
-1.04211528
],
[
-2.49397333,
2.20139628,
-3.3273104
],
[
-3.44272096,
3.89557376,
-3.7636356
],
[
-3.76283705,
4.46220078,
0.31379566
],
[
-4.26190137,
5.28043388,
0.74311
],
[
-3.6034286,
3.21588442,
2.15217653
],
[
-2.76149476,
-0.26653663,
-1.6237635
],
[
-2.14773825,
-1.13086692,
-0.59313989
],
[
-2.50705078,
-0.52211537,
-2.78068424
],
[
-3.85421461,
-0.16061247,
-1.63449761
],
[
-2.81620791,
-1.68821484,
0.45219518
],
[
-0.7571017,
-1.44130432,
-0.85742688
],
[
-2.14361019,
-2.45458146,
1.36391276
],
[
-3.88425493,
-1.72187024,
0.57964271
],
[
-0.71165609,
-2.75766797,
1.336868
],
[
-2.66107976,
-3.12192616,
2.20433582
],
[
-0.00442537,
-2.2345136,
0.27685573
],
[
-0.2510399,
-3.14455572,
2.23157605
],
[
1.14433576,
-2.40118395,
0.23932522
],
[
-0.10057606,
-0.92480932,
-1.63850444
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1165"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1114/MD_9585055780316263818801114.json
| null |
{"dihedrals": [234.5, 260.57, 292.71], "hash": "958505578031626381880111434297383170626221708577998789288507947343486756643369028258034322536165536718860521268311969988233754899071348092700464287979236", "id": "MD_9585055780316263818801114"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1064124644210261287545012
|
10641246442102612875450125562542052161532655991158324600581501030659605846612031766803515858539521017207421960849785401828399241401302519312811111944873596
| 2025-04-16T18:47:00
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.178009
|
[
[
2.22039303,
2.24982693,
-2.36750413
],
[
0.67377725,
1.08459751,
2.90528982
],
[
-0.97485142,
2.37347948,
0.85577034
],
[
-1.3772424,
-2.94211027,
1.38042799
],
[
-3.27436159,
-2.24190606,
3.09605044
],
[
2.72531019,
-1.7949051,
-2.46411918
],
[
2.0035082,
0.18958411,
-0.85651995
],
[
-0.48581603,
1.05837497,
-1.43587271
],
[
0.82796322,
-0.05204052,
0.32736418
],
[
-1.26518748,
0.44773547,
-0.76116029
],
[
1.41659561,
-0.90343151,
-0.77157445
],
[
0.35343979,
0.78999094,
-0.06374133
],
[
-0.70075875,
-0.69214081,
1.15229976
],
[
0.32321649,
2.45845592,
-1.66893371
],
[
-1.46650587,
-5.56422544,
2.33220155
],
[
0.16687643,
1.50608441,
-0.00503276
],
[
-0.3812869,
0.54736073,
-0.50329271
],
[
-2.72137431,
-0.28448413,
-0.28485204
],
[
-0.7263168,
1.12706864,
-0.33394532
],
[
4.92788138,
-1.56632889,
0.78731502
],
[
-0.78573324,
-0.48524434,
0.11653989
],
[
2.61149921,
2.83771605,
-0.57300264
],
[
-1.4022125,
0.92582761,
-0.84748192
],
[
-5.45964497,
0.71718567,
-1.58716041
],
[
-1.18760792,
-1.05348092,
0.78041312
],
[
1.32409639,
-0.8638443,
0.39241456
],
[
2.63434297,
0.13085386,
0.39810686
]
] |
[] | null | null | null | null | null | null | 6.208898
| 2.688978
| null |
CO_9910664529494746161823778
|
9910664529494746161823778885556147400824572108313260660793105561140066565311922677925692911793559716537987560785874597789258309808337640590106961036971877
|
4596114777057039681018733176599936050476352857923222083015060350780471683845347529568455664138016777861347488469400931227812783071994793182797038531967151
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.35817331,
1.05902149,
1.24149691
],
[
-1.60312581,
1.30146044,
0.0775365
],
[
-2.58042536,
2.04979982,
2.10432691
],
[
-2.32242595,
0.07539719,
1.43882617
],
[
-0.96599555,
2.60162066,
-0.13523117
],
[
-1.32205772,
0.13485851,
-0.52151211
],
[
-0.3113877,
2.90653262,
-1.30658973
],
[
-1.14525938,
3.48643817,
0.86692624
],
[
0.34469123,
2.15565549,
-1.48695777
],
[
-0.90759511,
2.70340958,
-2.07607464
],
[
-2.03102547,
3.29125063,
1.85894531
],
[
-2.20423126,
4.03495681,
2.61813689
],
[
-3.19541154,
2.01866079,
2.96017254
],
[
-0.57586414,
-0.98264282,
0.14481386
],
[
-1.52108031,
-1.81620589,
0.78486744
],
[
0.19705184,
-0.78895952,
0.888693
],
[
-0.03196502,
-1.57268054,
-0.60868257
],
[
-2.87130622,
-1.82048013,
0.64392422
],
[
-0.95842739,
-2.9427212,
1.49907375
],
[
-3.77530719,
-2.87388481,
1.14452962
],
[
-3.20532347,
-0.96037093,
0.05894955
],
[
-3.11298432,
-3.98859503,
1.74134206
],
[
-4.81140352,
-3.05706229,
1.10076416
],
[
-1.63950705,
-3.97392488,
2.0375929
],
[
-3.57384144,
-4.92800587,
1.83066572
],
[
-1.35596652,
-4.78975987,
2.64011196
],
[
0.07064072,
-2.99576698,
1.53447332
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_731"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0155/MD_7729406166310833070880155.json
| null |
{"dihedrals": [104.89, 90.0, 180.89], "hash": "7729406166310833070880155629031545497669498554806389991112469916234848056274894873801211050128075443196007732564987064824692569543079314107193531191887665", "id": "MD_7729406166310833070880155"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1064122247002832617653728
|
1064122247002832617653728183420484520364277628739215270027798135929591637971503451801426890229697202417045166628377150397288718962819250215669909229561134
| 2025-04-16T21:13:01
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.347268
|
[
[
-1.07735253,
0.78013225,
2.90097972
],
[
-1.7931856,
-1.18697188,
-0.66107992
],
[
0.76641952,
0.48059836,
-1.93650475
],
[
1.51487415,
0.19933103,
-1.10287435
],
[
-3.38431727,
-0.21714398,
0.07834576
],
[
0.9935935,
2.33726587,
-0.18530977
],
[
3.47451674,
-1.98488611,
0.15265268
],
[
-1.99632071,
3.71945858,
0.09392028
],
[
0.42805681,
1.29409769,
-0.64548025
],
[
0.08171459,
-1.23687053,
0.29639277
],
[
-0.23203249,
-2.87204442,
0.6777517
],
[
0.70041744,
-1.55057909,
-0.18867817
],
[
1.15386398,
-0.84700501,
-0.82319566
],
[
0.47880197,
-1.86764527,
4.46118606
],
[
-0.85732193,
0.85594353,
-3.2629264
],
[
0.80810572,
0.81795685,
-0.7503768
],
[
-0.80169531,
0.48537169,
-0.35991426
],
[
-1.1833222,
3.92960331,
-2.61825953
],
[
4.90170176,
-2.11110889,
0.90610643
],
[
0.47951445,
-2.27231209,
0.98124193
],
[
0.89326142,
0.91523617,
0.00817603
],
[
-2.81542161,
1.61764251,
-0.75390412
],
[
-0.82910619,
0.47600271,
0.1846244
],
[
0.0345867,
-3.40218308,
2.30963181
],
[
-0.54348708,
-0.76494669,
0.85948035
],
[
0.83787946,
0.90168404,
0.17937808
],
[
-2.03374529,
1.50337245,
-0.80136404
]
] |
[] | null | null | null | null | null | null | 5.413362
| 2.634139
| null |
CO_8921134465469134534810250
|
8921134465469134534810250975062118788217594879491505516727273176291070533833223084514903586209628138349183055698373275875078351083829819209861445408586285
|
9844834157313099530066194638215554859768305277738308632956672113199906077461675958502989304277904507687751976140159838556319965881832334064606201729180007
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.98425866,
2.57654493,
-0.87824707
],
[
-0.71587863,
2.05051872,
-1.17258784
],
[
-2.15805022,
3.96293329,
-0.37067576
],
[
-2.90625478,
1.96792591,
-0.5902645
],
[
0.35296137,
3.00377244,
-1.05137524
],
[
-0.39630329,
0.67249617,
-1.46741164
],
[
1.6114345,
2.66830831,
-0.93714673
],
[
0.13732853,
4.27918532,
-0.90837116
],
[
1.77301281,
1.75148108,
-0.47376171
],
[
2.16026054,
3.52434936,
-0.76475186
],
[
-1.09337671,
4.87478331,
-0.65651897
],
[
-1.22400527,
5.99692243,
-0.53830218
],
[
-3.13068386,
4.35325466,
0.06673733
],
[
-1.16474966,
-0.39108158,
-2.02161427
],
[
-1.22447659,
-1.50448494,
-0.77321991
],
[
-0.73229642,
-0.98013337,
-2.8207952
],
[
-2.17408444,
-0.12294017,
-2.24287854
],
[
-0.18459966,
-2.47183496,
-0.55015385
],
[
-2.58279308,
-1.67865937,
-0.33751022
],
[
-0.2782348,
-3.36856262,
0.43742362
],
[
0.53020593,
-2.66584583,
-1.334912
],
[
-1.53903037,
-3.58770669,
0.90937784
],
[
0.56806956,
-4.07658107,
0.59691819
],
[
-2.70068185,
-2.81208123,
0.40925858
],
[
-1.69750431,
-4.46257657,
1.48155825
],
[
-3.68756533,
-3.32939448,
0.56890378
],
[
-3.35818203,
-1.20918,
-0.81410695
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_266"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9053/MD_5796952411555905992299053.json
| null |
{"dihedrals": [201.32, 243.44, 116.28], "hash": "5796952411555905992299053111143940926040497326092139044711362718371878447995941752807659077567839580992921343159813046800172046753066064946790431612061771", "id": "MD_5796952411555905992299053"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1023022199640238082282459
|
10230221996402380822824591948710209635122912940479772994616582404108741568169157229797886049187094897844824380359410261135242763018092622653176647255788517
| 2025-04-16T17:11:08
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.546595
|
[
[
2.71770938,
-1.08965044,
-2.61419747
],
[
-4.36538156,
2.51700193,
1.22406945
],
[
0.83324373,
3.36455538,
-1.58753107
],
[
-1.3072665,
1.07758902,
0.45998441
],
[
3.01176325,
-1.21121422,
-4.1446913
],
[
2.55812197,
2.14525682,
0.41521577
],
[
-3.63217592,
-1.65963676,
7.63303448
],
[
-0.03189955,
0.61449687,
-3.66454208
],
[
1.06203882,
-1.22040122,
-1.51299716
],
[
0.72514726,
1.80124574,
-0.42591133
],
[
0.76210884,
-4.47445468,
2.43429628
],
[
0.13347127,
0.23406905,
0.12149994
],
[
-1.25908003,
0.21476354,
0.29765141
],
[
-6.353582,
-2.75148559,
2.79867422
],
[
4.0825942,
1.19346269,
2.05317831
],
[
-0.67291036,
0.61455083,
0.05490906
],
[
3.82160684,
-1.71737465,
-2.52712981
],
[
-4.78197635,
-2.88263564,
0.22065939
],
[
-0.61555091,
1.97999208,
-0.84457994
],
[
3.10550494,
2.38347641,
-3.07841167
],
[
1.86441765,
0.55279745,
-0.20152909
],
[
-2.53820255,
-0.63825495,
-1.27834955
],
[
0.20765089,
0.28119437,
0.6911512
],
[
0.04684103,
0.20747586,
0.72685641
],
[
-1.18505458,
-0.83210568,
1.50825029
],
[
0.79527752,
-0.32920784,
-0.19927812
],
[
1.01558272,
-0.37550637,
1.43971797
]
] |
[] | null | null | null | null | null | null | 8.614541
| 3.280662
| null |
CO_1112262503644396513322203
|
11122625036443965133222032330784752903301226844693526875226720111140465015520663980282631640337287280144419717652928603527999464712692508209315453508755083
|
5862081110543704674278415884773429103447148642454773492551448440254031510917600458401186958759225589547484475274792577913293620318701216783107480711343464
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.39672834,
1.19784507,
-3.42222575
],
[
-0.88519977,
1.18538607,
-2.20732519
],
[
-0.38252423,
2.38757195,
-4.15583995
],
[
0.21607,
0.31579921,
-3.81687778
],
[
-1.46753542,
2.52178239,
-1.73812709
],
[
-1.14314045,
0.04516421,
-1.48611029
],
[
-1.77153595,
2.59825821,
-0.49763701
],
[
-1.40174071,
3.66723729,
-2.37698854
],
[
-2.27949869,
3.40837733,
-0.04051004
],
[
-2.11476392,
1.66570634,
-0.10742352
],
[
-0.94191611,
3.64558669,
-3.71194917
],
[
-0.99135478,
4.534563,
-4.32242476
],
[
0.33202207,
2.37365002,
-5.02056137
],
[
-0.02943593,
0.10488992,
-0.53958567
],
[
-0.55892069,
-0.92138047,
0.54015391
],
[
0.21501629,
1.06195084,
-0.09860796
],
[
0.81675286,
-0.30361068,
-0.85826437
],
[
0.50891052,
-1.05608825,
1.53550799
],
[
-1.80097601,
-1.54772549,
0.72949813
],
[
0.18960882,
-1.80330309,
2.72782248
],
[
1.4516536,
-0.68308026,
1.30532957
],
[
-1.10753209,
-1.91240793,
3.05042447
],
[
0.99064699,
-2.14108812,
3.36068865
],
[
-2.12783153,
-1.86238946,
2.05953011
],
[
-1.24471102,
-1.9931279,
4.08495058
],
[
-3.19749298,
-1.93901391,
2.34708722
],
[
-2.57178408,
-1.43798576,
-0.10878215
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_88"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7172/MD_3790339827136290978617172.json
| null |
{"dihedrals": [271.64, 163.59, 349.48], "hash": "3790339827136290978617172634674629456478000333824062759061936432319578495726597201597968686042582945888529947973397704600487444922619348834824909957875383", "id": "MD_3790339827136290978617172"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1023398389232569594213655
|
10233983892325695942136555658953293158097221165137023893175337057625417566762032586914800809482737614268024378349041497897385259433218040516306620638094222
| 2025-04-16T15:42:55
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.243641
|
[
[
0.42613545,
0.33213794,
1.3165084
],
[
-0.99611712,
-1.44327654,
1.51653047
],
[
0.99127939,
0.97870242,
-4.16866687
],
[
-0.63452395,
1.46330065,
0.89354326
],
[
2.71187209,
1.24291321,
-3.27028581
],
[
-0.7904409,
-0.2644604,
1.13117744
],
[
-1.01735816,
-0.96321741,
-0.52505997
],
[
-2.48601176,
1.14394953,
-0.10083113
],
[
-0.44297998,
0.23736486,
-0.94493198
],
[
0.79860319,
0.55156257,
2.26655212
],
[
0.93943248,
-1.22786333,
1.39484054
],
[
0.39737559,
-0.03849162,
0.7954226
],
[
-0.78012438,
-2.04720028,
0.48795556
],
[
0.1979371,
1.00634669,
-0.72924496
],
[
-1.78360733,
4.53844898,
-2.84445532
],
[
1.11813362,
-1.45916457,
0.85223676
],
[
-0.26557032,
-0.46113077,
-0.4769286
],
[
1.23449922,
-1.50157772,
1.87498632
],
[
0.18995702,
-2.39796498,
4.50514436
],
[
-2.59589815,
-0.10453233,
-1.94457869
],
[
-0.97497506,
0.38525322,
-0.49073479
],
[
3.10042296,
0.80354319,
1.92761913
],
[
1.39846953,
0.99910418,
0.48362965
],
[
-1.22801862,
-0.35909099,
-4.75945143
],
[
-0.65954521,
1.10605895,
-0.11198282
],
[
1.24206684,
0.36996667,
1.21635991
],
[
-0.09101352,
-2.89068212,
-0.29535414
]
] |
[] | null | null | null | null | null | null | 5.645326
| 2.484006
| null |
CO_1298963006932699700101410
|
12989630069326997001014106320939595219792780157778477287375066892286919070020425737407924281204825778999975695026203141972222822728331476563723793945783242
|
11192856035112580711339711440130253340441619031003319002172979110769891803676257540357137885389040031683382380840565811613677764480649942971004732419337928
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-4.48140832,
2.64869641,
-1.23683592
],
[
-3.86762987,
1.68388985,
-0.49238865
],
[
-4.90667748,
3.81808992,
-0.42987371
],
[
-4.44406171,
2.35190692,
-2.32151531
],
[
-3.83507391,
1.70255603,
1.00633357
],
[
-3.36202526,
0.54829233,
-1.06238603
],
[
-3.14340516,
0.76598391,
1.72715485
],
[
-3.95920465,
2.86933937,
1.59885027
],
[
-2.47693213,
0.06290085,
1.43975695
],
[
-2.86622279,
1.25589971,
2.51664742
],
[
-4.60911197,
3.87232886,
0.87516305
],
[
-4.85387746,
4.82105531,
1.3335975
],
[
-4.99560625,
4.86515235,
-0.91402613
],
[
-2.4144172,
0.63081856,
-2.08891496
],
[
-1.18087204,
-0.19638435,
-1.59728585
],
[
-2.38755324,
1.73043303,
-2.44666684
],
[
-2.83109656,
0.13376633,
-2.95400368
],
[
-1.50909017,
-1.51886341,
-1.48768861
],
[
0.05893379,
0.47856137,
-1.48793691
],
[
-0.60191935,
-2.43281573,
-0.91873427
],
[
-2.48070951,
-1.92184381,
-1.65891617
],
[
0.62545211,
-1.90127371,
-0.70061543
],
[
-1.00528646,
-3.4890558,
-0.92975629
],
[
0.93567947,
-0.46969088,
-0.70442758
],
[
1.44641746,
-2.62372564,
-0.41894533
],
[
1.96603858,
-0.28891944,
-0.91135312
],
[
0.16835982,
1.65799285,
-1.5068988
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1278"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7761/MD_1765824488880599101077761.json
| null |
{"dihedrals": [229.78, 123.82, 239.07], "hash": "1765824488880599101077761529089091048378928184455116885999004675716330634911890454540170952175982199167521640714557193612366254381716467683436894432827297", "id": "MD_1765824488880599101077761"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4735982150986901611453087
|
4735982150986901611453087666768374261309953080293589067081271991728703369270096844941193653376155450735986252441430549633258334651641169044991222388881211
| 2025-04-16T18:41:33
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.513256
|
[
[
2.7786621,
-2.45729472,
1.80630722
],
[
-1.86798914,
-1.34020517,
1.50679165
],
[
0.39615304,
-4.12672597,
-0.78374369
],
[
-0.77554244,
0.14533697,
-1.53872838
],
[
-0.53763117,
1.97514867,
-1.35030574
],
[
0.41086435,
2.36866742,
0.35549231
],
[
-4.15986309,
1.85320247,
-1.23552683
],
[
0.10586286,
-3.72855636,
-1.35789672
],
[
0.71272301,
-0.14796889,
0.88586991
],
[
2.5743769,
2.09101026,
1.17505317
],
[
1.15969101,
0.28808373,
-0.05202455
],
[
0.31450933,
0.50366436,
1.09565937
],
[
-1.39352267,
3.46947068,
-0.13063917
],
[
-0.30692898,
3.2559176,
-0.45200283
],
[
-0.45882472,
-1.45675396,
-0.05158459
],
[
0.70543449,
-1.97580459,
1.05107626
],
[
0.9071892,
0.34008404,
0.4067054
],
[
1.28853704,
-0.26154822,
-1.36662312
],
[
-0.76616864,
0.06489299,
0.59717097
],
[
0.97704839,
1.19992646,
0.20854055
],
[
-0.47485342,
-0.31738042,
-1.19032579
],
[
-1.87255981,
0.27304829,
0.44864081
],
[
-0.27534803,
-0.55400931,
0.41748349
],
[
-0.89544268,
0.60809887,
-1.18044523
],
[
1.15373678,
-0.97782257,
-0.26338285
],
[
0.40567322,
0.30793263,
0.60551204
],
[
-0.10578693,
-1.4004153,
0.39292634
]
] |
[] | null | null | null | null | null | null | 4.718617
| 2.196226
| null |
CO_2106754782112888536007879
|
2106754782112888536007879666160070792519884050178158846178853156574860584879250256229161290779145116202656281561917668021814740863886951312442221693568112
|
5103034705172013422941280513461936997412792079423018906760875824841180538282575043350620224008373460261993910440737422171984461957549376206080631399525574
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.28861836,
3.76986241,
-0.6570442
],
[
-1.667081,
2.44449766,
-0.64322814
],
[
-1.84419835,
4.63138576,
0.35832899
],
[
-3.13920204,
4.02715165,
-1.21552045
],
[
-0.87207103,
1.91609002,
0.50585781
],
[
-2.16674376,
1.35449242,
-1.41046373
],
[
-0.38675206,
0.45023856,
0.50596543
],
[
-0.62818606,
2.8445914,
1.50292375
],
[
-0.7535507,
0.14699293,
1.40116418
],
[
-1.1585823,
-0.10230174,
-0.12029309
],
[
-1.1348578,
4.05727038,
1.38068546
],
[
-0.88592036,
4.71947253,
2.17167494
],
[
-2.03127948,
5.60567864,
0.52807526
],
[
-3.58705089,
1.09273832,
-1.42005895
],
[
-3.6168178,
-0.34203541,
-1.19583676
],
[
-4.03252382,
1.64929095,
-2.35673404
],
[
-4.21233935,
1.56271304,
-0.63659974
],
[
-4.26150849,
-0.91589614,
-0.0494024
],
[
-2.92749092,
-1.07771711,
-2.18921663
],
[
-4.47447966,
-2.29722257,
-0.18422691
],
[
-4.45239586,
-0.3430945,
0.89242508
],
[
-3.88217139,
-3.03341868,
-1.22158818
],
[
-5.13880687,
-2.76745661,
0.51001931
],
[
-3.01632864,
-2.48451925,
-2.16215149
],
[
-4.50538386,
-3.90635289,
-1.39084984
],
[
-2.76436277,
-3.09097354,
-3.04899941
],
[
-2.46912079,
-0.39840648,
-2.9526595
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1065"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0888/MD_9400251889293418306240888.json
| null |
{"dihedrals": [111.59, 226.99, 300.6], "hash": "9400251889293418306240888728702064526309707510595475747556058775106767683197583571969276298632765586961869146810068281753983463556928701676877199614020188", "id": "MD_9400251889293418306240888"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4734203854958285627115811
|
4734203854958285627115811675805627332753407893044959396193600246938605223681704517467000124148015696380262918710993120666148848854313134857925798508920666
| 2025-04-16T18:10:37
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.748344
|
[
[
-1.75934783,
-0.50896858,
0.93939882
],
[
2.50416257,
-1.07802418,
0.28157573
],
[
5.75632016,
-1.94728897,
1.39530874
],
[
0.08750933,
-0.21211002,
0.03456395
],
[
-1.24626953,
-2.62818581,
-1.9101698
],
[
0.74887598,
1.2583895,
-0.2743479
],
[
3.15521655,
-0.22635315,
2.58447873
],
[
1.81000383,
-0.09746764,
-0.42866693
],
[
-1.04841799,
1.47378626,
0.15738949
],
[
-2.41594859,
-0.19343211,
-2.34727778
],
[
-3.04848742,
0.33273131,
0.16377062
],
[
-0.16954783,
-0.48533811,
-0.60635073
],
[
-2.77993742,
3.19097052,
-1.34757709
],
[
2.12753203,
1.09959857,
1.27158298
],
[
1.56276003,
0.28495241,
1.08862518
],
[
0.16311502,
-1.28235447,
1.28852497
],
[
-1.29611258,
-1.1325541,
-1.07374515
],
[
-4.46944501,
5.32175173,
-3.77107379
],
[
-2.27994029,
0.98346119,
0.77208091
],
[
2.39031839,
-5.1251903,
3.50028157
],
[
0.40767471,
-0.06269862,
0.6494694
],
[
1.97362479,
-0.06966753,
-1.67649181
],
[
0.08869492,
1.81081761,
-1.29902682
],
[
1.2262368,
-0.97837155,
3.01752751
],
[
-1.29962821,
2.36815251,
-0.4996638
],
[
-1.82155312,
0.05058335,
-1.34988094
],
[
-0.36740926,
-2.14718981,
-0.56030609
]
] |
[] | null | null | null | null | null | null | 7.906831
| 2.873504
| null |
CO_1225269348744644989544461
|
12252693487446449895444611664081433723719585109645218221160511016164468685485295224193565819778047947508775160997915248571525268014630490957386445978313789
|
12587741868069231941893386437972411219093199107703768174923548748076896983945074870657471812536056671492129188604883131791635345221757444818942430208733215
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-4.72877577,
2.98441813,
-0.96906737
],
[
-3.96830373,
1.93991024,
-0.49605391
],
[
-5.10871178,
3.96401857,
-0.01016002
],
[
-5.23488191,
2.94425653,
-1.93320009
],
[
-3.25643492,
2.1151235,
0.79268963
],
[
-3.77942453,
0.66823252,
-1.16044181
],
[
-2.52452698,
1.02766367,
1.22486334
],
[
-3.46349721,
3.14052437,
1.59382389
],
[
-2.17082568,
0.23312007,
0.64612082
],
[
-1.80884143,
1.20938666,
2.04870837
],
[
-4.21348263,
4.10811147,
1.09954027
],
[
-4.29290797,
4.9890507,
1.77652259
],
[
-5.69425486,
4.75915451,
-0.12287754
],
[
-2.75544989,
0.44871433,
-2.19656786
],
[
-1.4589683,
-0.4903606,
-1.75756707
],
[
-2.49084053,
1.43520091,
-2.73263438
],
[
-3.19671802,
-0.11199426,
-2.96175146
],
[
-1.66829328,
-1.87386487,
-1.26615773
],
[
-0.0566297,
-0.02347645,
-1.65906392
],
[
-0.76630376,
-2.51910238,
-0.58385232
],
[
-2.67265255,
-2.26282349,
-1.5095095
],
[
0.54962456,
-2.11205453,
-0.45983541
],
[
-1.00258228,
-3.52823586,
-0.04404799
],
[
0.92853859,
-0.89670366,
-1.14573476
],
[
1.29989091,
-2.9360861,
-0.07170573
],
[
2.00520515,
-0.59886279,
-0.83803171
],
[
0.17995594,
1.11265489,
-1.7086678
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1275"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0985/MD_5590812718909231228150985.json
| null |
{"dihedrals": [265.77, 108.39, 245.03], "hash": "559081271890923122815098584204067664517780278779967476077760775196627089565134580538563233221239218552220610804141924416739888385708579072201108532092038", "id": "MD_5590812718909231228150985"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4743092452406894262547309
|
4743092452406894262547309073142111301543528619064888428337160699351769370249072750705669829109717962838507284091975711119729443142518678368913506571328384
| 2025-04-16T18:01:36
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.975183
|
[
[
3.36364694,
2.75281277,
1.32176635
],
[
-0.87272556,
-1.05532609,
-5.47848946
],
[
0.22810518,
0.7067358,
-1.38266722
],
[
-1.44570469,
-1.4704991,
0.49504498
],
[
-0.2218297,
-2.81674593,
3.16647432
],
[
0.2940771,
1.53936532,
1.42270083
],
[
-0.17662025,
2.26327257,
-3.19710631
],
[
0.44808003,
1.59457968,
-0.56308631
],
[
0.02214884,
-0.77426381,
1.59069051
],
[
-0.44196526,
-1.16166154,
1.57075885
],
[
-3.41872971,
-3.42589013,
-1.40198513
],
[
1.06852297,
1.21501173,
1.95102565
],
[
0.42768227,
0.7285862,
0.4347873
],
[
3.6629074,
-0.56832525,
-3.01634118
],
[
-1.98317461,
0.51334192,
1.70828319
],
[
-1.40090236,
-0.03222698,
2.05455174
],
[
-0.37817211,
1.55964899,
0.40476021
],
[
-0.11864453,
-0.13223847,
-1.64865
],
[
0.2716055,
-4.43127967,
0.64899645
],
[
-0.29397552,
3.31217473,
1.63179279
],
[
-1.11394714,
0.79178883,
2.14590014
],
[
0.5773836,
-1.96013062,
-1.98547056
],
[
-0.32039218,
-0.46451903,
-0.19816015
],
[
0.49291103,
0.12132708,
0.31047514
],
[
0.22061396,
-0.53660082,
0.31683856
],
[
-0.37351336,
1.2652451,
-0.52832462
],
[
1.48261217,
0.46581674,
-1.7745661
]
] |
[] | null | null | null | null | null | null | 5.647053
| 2.617478
| null |
CO_6767603052374980998933813
|
6767603052374980998933813101657701888413726553019951198288758322038898803797092990250358422482180582611155313299419971062798481157638907665768003692351863
|
2972516836735452960205890974004253419750439898537390625286807602923112580808817623515408573335052013755134437559223450402110163788398298859475812259073531
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.10290439,
1.698909,
1.33303912
],
[
-1.55963134,
1.96707296,
0.12105026
],
[
-1.50547383,
2.42551037,
2.40983344
],
[
-2.6822763,
0.84277869,
1.39657138
],
[
-0.58279304,
2.97010701,
-0.2520869
],
[
-1.94463057,
1.04517156,
-0.95101839
],
[
0.22674297,
2.86055308,
-1.38387352
],
[
-0.0874169,
3.59900932,
0.80812371
],
[
0.74993917,
3.74091732,
-1.59778972
],
[
-0.23466403,
2.8548721,
-2.32893855
],
[
-0.51540357,
3.44260386,
2.06116465
],
[
-0.22451202,
4.19620385,
2.70075462
],
[
-1.85634198,
2.10583498,
3.38614519
],
[
-3.22195775,
1.13071712,
-1.63710187
],
[
-3.72634334,
-0.25827773,
-1.68949586
],
[
-2.88413046,
1.46148945,
-2.72655578
],
[
-3.97523309,
1.69032925,
-1.14757827
],
[
-4.69126676,
-0.53014146,
-0.70749004
],
[
-3.38316061,
-1.24761273,
-2.52139937
],
[
-5.29994671,
-1.77144939,
-0.51611226
],
[
-5.11350101,
0.41077129,
-0.50499872
],
[
-4.88506953,
-2.77391916,
-1.2943676
],
[
-6.03280658,
-1.81549414,
0.28244231
],
[
-3.90367817,
-2.56426013,
-2.27382353
],
[
-5.3933477,
-3.72514577,
-1.26448424
],
[
-3.45457596,
-3.51914175,
-2.64803272
],
[
-2.49961411,
-1.22233354,
-3.06379595
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1043"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9950/MD_2991161981276144319579950.json
| null |
{"dihedrals": [254.67, 225.91, 280.75], "hash": "2991161981276144319579950745026520302678650134189884386277552306989553690961819553448141385815125885210879237631190226458541972537900701397388160382759052", "id": "MD_2991161981276144319579950"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1066538782196010417327312
|
10665387821960104173273125280173652161616843942680229479730959110247167772752479018484379856407810885144603029633268673454640458288766436541518445588365447
| 2025-04-16T21:13:40
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.822232
|
[
[
-1.44452044,
-3.5084296,
1.70957002
],
[
3.84312673,
0.49436887,
0.99362062
],
[
4.34308879,
4.63512292,
-3.61236589
],
[
1.45736358,
0.79711292,
0.92139413
],
[
-3.16144121,
-1.20445598,
2.34580316
],
[
-3.42868119,
-1.76363519,
-3.12163305
],
[
0.31606976,
-0.03158709,
-0.00837641
],
[
-0.1206536,
0.14100618,
-1.14300599
],
[
0.87718083,
-0.00641501,
0.515444
],
[
-1.1180353,
0.31261152,
-1.56429991
],
[
-1.95066903,
-0.15859396,
2.81367016
],
[
-0.52112605,
-1.26288937,
-0.88278883
],
[
-1.29064293,
-1.17527685,
1.36315341
],
[
0.67461138,
1.74609799,
-2.44821902
],
[
0.91179435,
2.37887487,
1.28937959
],
[
0.49391543,
-0.04673487,
0.44360078
],
[
-0.48832964,
-0.37715674,
1.16510183
],
[
0.18122681,
-5.63413715,
-3.44025922
],
[
3.61164992,
3.63749043,
4.07695039
],
[
-2.23459473,
2.90398304,
4.46056692
],
[
0.61949827,
1.25754238,
0.99941579
],
[
-2.05619879,
-0.66571243,
-2.21398606
],
[
2.15376906,
0.52990029,
-0.62460432
],
[
-5.15094694,
-2.4705161,
-4.48139519
],
[
1.90008163,
-0.04861867,
-0.37498447
],
[
0.19284558,
0.01975371,
2.18485727
],
[
1.38961772,
-0.49970613,
-1.36660973
]
] |
[] | null | null | null | null | null | null | 7.307255
| 3.167662
| null |
CO_2627081253517729591548820
|
2627081253517729591548820855465017127327796970650133457450144940642095447298266163424451377184239364337886223372903761410804201062396544700902354705693997
|
353264424164079444636975841500120272450189105318133400571601553717311486541141712941990975698035910231652317724215125117283877148419027484367132103073024
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.10273553,
0.15688384,
2.37450965
],
[
-0.49239568,
0.83456065,
1.36872454
],
[
-0.40915597,
-0.3850672,
3.518072
],
[
-2.13099141,
-0.25984395,
2.06832175
],
[
0.94100032,
1.26701638,
1.47136397
],
[
-1.04690519,
0.86450569,
0.18546272
],
[
1.57293734,
2.0595925,
0.60029467
],
[
1.55331528,
0.98245601,
2.62660819
],
[
2.5427505,
2.23425095,
0.68558036
],
[
1.17386446,
2.3656007,
-0.23067733
],
[
0.9701862,
0.17094266,
3.50241883
],
[
1.54976881,
0.25484937,
4.46904235
],
[
-0.56390508,
-1.17040342,
4.17453905
],
[
-1.74698323,
-0.50561795,
-0.23510904
],
[
-3.29664155,
-0.81970848,
-0.35411232
],
[
-1.27776597,
-1.31307673,
0.30632174
],
[
-1.34794102,
-0.48586088,
-1.29708477
],
[
-4.29630772,
-0.17318029,
0.47977335
],
[
-3.61866009,
-1.70737818,
-1.47479408
],
[
-5.52613595,
-0.88635084,
0.24314677
],
[
-4.16099105,
0.30663189,
1.39840649
],
[
-5.868518,
-1.57882224,
-0.83225232
],
[
-6.46435213,
-0.81007677,
0.93533132
],
[
-4.87039964,
-1.80439131,
-1.780319
],
[
-6.98354282,
-1.80963334,
-0.9314471
],
[
-5.12489677,
-2.12362584,
-2.87356693
],
[
-2.82482684,
-2.05606458,
-2.04522609
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_460"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7990/MD_4310022348226933960297990.json
| null |
{"dihedrals": [127.87, 108.45, 142.82], "hash": "431002234822693396029799012676462099920423812826730421294408462521075989183429063255687486835401157794587645041908710281062367515252558777234011077527303", "id": "MD_4310022348226933960297990"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1067542059212826245613583
|
10675420592128262456135833427834237852249807736754159005609023256329071729532404519507681758596675037883334771960157874115748878614880371352277626212155922
| 2025-04-16T16:05:18
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,655.94525
|
[
[
-0.96360084,
0.56600201,
-1.9875628
],
[
1.12859771,
-0.4412409,
-2.97020753
],
[
-4.10291727,
0.45080628,
2.91903337
],
[
1.3583669,
-2.00289796,
-0.49934734
],
[
-4.63340711,
0.3690662,
2.04294417
],
[
1.64853075,
0.43314379,
1.41377442
],
[
1.58685415,
3.25447987,
-2.31446181
],
[
3.27771355,
-0.15964458,
3.14634796
],
[
-0.01868164,
-0.22955548,
-0.70904003
],
[
-1.02357129,
-1.94747196,
0.22323176
],
[
3.5696442,
0.03517719,
-2.19927517
],
[
-2.99335579,
-0.35076575,
0.25487352
],
[
1.14932607,
-0.3995679,
0.20519202
],
[
-3.73093158,
-0.50275893,
-0.59513332
],
[
3.03203045,
-2.16469944,
1.19850093
],
[
3.09235842,
-0.05731445,
1.39450249
],
[
0.67654318,
0.92374595,
0.32040792
],
[
-1.1651221,
-0.10485125,
-0.44070192
],
[
-5.41968738,
4.02211028,
-1.14332118
],
[
-1.62598725,
2.05997362,
-1.59251228
],
[
3.84229057,
-0.45867417,
-0.34659599
],
[
-1.41692717,
0.41126308,
0.75733631
],
[
1.72745693,
-0.99114649,
0.96300785
],
[
2.40173786,
-1.24840501,
-2.07402131
],
[
-0.61743373,
-0.54375494,
1.06355719
],
[
-1.50860351,
0.68083917,
-0.32788661
],
[
0.72877592,
-1.60385823,
1.29735737
]
] |
[] | null | null | null | null | null | null | 6.845259
| 2.97835
| null |
CO_4935318010233374391440662
|
493531801023337439144066232031524725407441773967356599009328163813425171788080894575204404700728368779612318602339509273724283948660933159423053701317892
|
10702007300125340557916154014556212632231343399887224500881534270166849976677703960340822644092846610337174596629618740983930814146446556047484978820164779
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.99302716,
1.49484443,
-2.55236823
],
[
-0.19055703,
1.41765776,
-1.83865733
],
[
1.37514505,
2.6643929,
-3.29282154
],
[
1.36333015,
0.56499817,
-2.81707925
],
[
-0.75306192,
2.65847262,
-1.5848887
],
[
-0.94409415,
0.22480551,
-1.73649524
],
[
-1.45122029,
2.64370386,
-0.3032174
],
[
-0.81487181,
3.67404006,
-2.50571358
],
[
-1.76214666,
3.52994734,
0.09705026
],
[
-2.02725553,
1.90459045,
-0.04965397
],
[
0.39214488,
3.70899758,
-3.13718582
],
[
0.99778051,
4.59650341,
-3.58976039
],
[
2.02126494,
2.80614645,
-4.13267016
],
[
-0.19505072,
-0.68600322,
-0.8106065
],
[
-1.12487468,
-1.10428823,
0.33498203
],
[
0.40341351,
0.08409493,
-0.46910346
],
[
0.10326473,
-1.59981691,
-1.37008415
],
[
-0.65717704,
-1.80979627,
1.5044311
],
[
-2.44005272,
-1.08983224,
0.22303163
],
[
-1.45228802,
-2.29587196,
2.51606047
],
[
0.25798504,
-2.23282362,
1.58427614
],
[
-2.76956552,
-1.90152157,
2.42355033
],
[
-1.31090029,
-2.83089744,
3.40444868
],
[
-3.31176201,
-1.26846408,
1.35567078
],
[
-3.43658733,
-2.05384615,
3.23180744
],
[
-4.35561609,
-1.20843498,
1.30290157
],
[
-2.88505246,
-0.47422017,
-0.66301376
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_100"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3900/MD_1106414275668073028093900.json
| null |
{"dihedrals": [233.79, 124.5, 23.57], "hash": "11064142756680730280939004663884904506419300976164673764997385092967208475194320850477880829472507649493698982616535139651286862057051118787946365007692216", "id": "MD_1106414275668073028093900"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1024477552517349607207935
|
1024477552517349607207935198635447294616210640289149253552882718678541444652070835291521623105945148795055103532003723281681429571162801854561082332522658
| 2025-04-16T16:50:24
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.319913
|
[
[
1.30940222,
-2.92927871,
-0.53200669
],
[
0.28928946,
-0.09132711,
0.4320987
],
[
-0.78794621,
2.11375106,
0.71127707
],
[
-0.52081838,
-0.51251314,
1.04981278
],
[
5.08089409,
-2.83335239,
-4.99707012
],
[
-0.82294431,
2.69818779,
0.4941088
],
[
-0.50381352,
3.27860596,
3.14224399
],
[
-3.0649562,
0.26481064,
4.4607086
],
[
-2.04149331,
-2.81805242,
-1.66780716
],
[
0.3381408,
-0.03790658,
0.33133701
],
[
1.6351399,
0.18681466,
-3.59754716
],
[
0.1960307,
0.46308211,
0.5836798
],
[
-0.51090436,
-0.13699341,
-0.07313638
],
[
-0.64745029,
0.56906574,
-2.23332091
],
[
-2.23590519,
2.76917144,
-1.30778903
],
[
-1.70957628,
-0.37457336,
-2.25281121
],
[
1.06912851,
0.11717068,
2.64150917
],
[
4.08932216,
0.81579064,
0.53829643
],
[
-6.65238235,
-2.22325922,
-4.58743089
],
[
0.22167726,
3.55094328,
-2.51803733
],
[
-1.19085285,
-1.97504357,
0.43231925
],
[
3.12433644,
-3.30850554,
6.22144465
],
[
-1.71423954,
0.22245011,
-1.23332868
],
[
-2.33754884,
-3.52547635,
0.96504687
],
[
1.96230577,
1.60206937,
-1.09422325
],
[
-1.69787489,
0.40490475,
-1.08057172
],
[
7.12303922,
1.70946356,
5.17119742
]
] |
[] | null | null | null | null | null | null | 8.966674
| 3.580381
| null |
CO_9320177648802922167729483
|
9320177648802922167729483758623638464538437284363880575461970096754030092289912262599518612363185400438610399311739029746724243068571957921278656543921065
|
10342221390797662919494696492470927122680255573517505136214920501223389425720708250994332007619260984135550976014583244177576917039538956424283003338058674
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.1682181,
0.90554893,
1.58440945
],
[
-1.41622298,
1.26524822,
0.52747156
],
[
-2.85081833,
1.74862311,
2.42090441
],
[
-2.10074278,
-0.16104873,
1.69690712
],
[
-1.42101995,
2.71096774,
0.33825118
],
[
-0.65933802,
0.31358178,
-0.23971679
],
[
-0.39321988,
3.08253608,
-0.69585023
],
[
-2.17882485,
3.56221337,
0.87427408
],
[
0.26404648,
3.89617605,
-0.2659688
],
[
0.10588545,
2.26782209,
-1.02167093
],
[
-2.94538714,
3.07024853,
2.04429543
],
[
-3.70505293,
3.75127887,
2.38246305
],
[
-3.23434173,
1.40359776,
3.37147679
],
[
-0.08159131,
-0.96496725,
0.15642922
],
[
-1.14002958,
-2.04754307,
0.41271073
],
[
0.74282807,
-0.85208905,
1.02205511
],
[
0.20232843,
-1.20512591,
-0.96655928
],
[
-2.46195165,
-2.02603427,
-0.21549247
],
[
-0.87100179,
-2.8049089,
1.50352936
],
[
-3.3665625,
-3.05301446,
0.16880919
],
[
-2.47925141,
-1.07640013,
-0.86077598
],
[
-3.12064828,
-3.88260127,
1.15146431
],
[
-4.33758581,
-3.0977381,
-0.20176029
],
[
-1.8112303,
-3.68101727,
1.89728658
],
[
-3.927794,
-4.63411896,
1.57897907
],
[
-1.41342618,
-4.27696725,
2.79199515
],
[
-0.16593163,
-2.54151276,
2.05098901
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_727"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9130/MD_1164731578404291710109130.json
| null |
{"dihedrals": [148.45, 70.35, 221.47], "hash": "116473157840429171010913050883816759905717594048325698646390264164349695230199278137359365542556461303213597116881001157197416040284478866753941864504363", "id": "MD_1164731578404291710109130"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1067414227425647684748508
|
10674142274256476847485085609858656890977845222840241451065174546354196371853651537691361226674201629682372690377091777487820893044802878404515577466544012
| 2025-04-16T16:20:57
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.230103
|
[
[
3.89715165,
3.65548998,
-1.22683315
],
[
-0.1812141,
-0.19935933,
3.37150204
],
[
-10.43269493,
-4.16540646,
-0.14546828
],
[
-3.97029371,
-1.4055443,
0.96994746
],
[
3.36444796,
0.07107611,
-1.25946481
],
[
0.24831036,
-1.1653153,
0.90461229
],
[
-9.56273571,
0.1510209,
-0.09177692
],
[
-2.56492171,
-0.89424952,
0.6155689
],
[
8.37018972,
0.05341918,
0.66636671
],
[
0.32017009,
0.14287356,
-0.12930945
],
[
8.67118631,
3.48353244,
-1.06613646
],
[
0.78029845,
0.26856682,
-0.14552432
],
[
0.37918131,
0.91391362,
-1.63922068
],
[
4.69864725,
-2.71929325,
-0.13649418
],
[
-2.19468371,
3.63966118,
-0.4285134
],
[
-1.71602609,
-0.65159661,
0.56211527
],
[
-2.01012739,
2.24448435,
-0.33230364
],
[
1.33895851,
-4.8519237,
1.23244769
],
[
-0.62065546,
0.98969614,
-1.50253001
],
[
-0.1557389,
3.06335371,
-0.00014692
],
[
0.5080193,
0.24511742,
-0.83258359
],
[
-1.61602829,
2.19754189,
-0.35950172
],
[
0.51398083,
-1.4396481,
-0.07021939
],
[
4.3844317,
-3.89743019,
1.0018957
],
[
-0.15093094,
-0.68443218,
0.06369117
],
[
-1.70808262,
0.47949495,
-0.1615795
],
[
-0.59083988,
0.47495666,
0.13945915
]
] |
[] | null | null | null | null | null | null | 11.234451
| 3.781056
| null |
CO_6266636611261254150888801
|
6266636611261254150888801947615766844847283687274889262612693677560895095456673799404833948366260790266346706922618582626463822506541794711379623085749162
|
9455784576497989107283576255628213210486299866271369650787901016900056426780700429848190129429682603595406731989040598716834372384716091088071226055873127
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.55273386,
-0.00915731,
2.43508834
],
[
-1.17364813,
0.86324451,
1.35341514
],
[
-0.61793034,
-0.22961464,
3.55148316
],
[
-2.5496468,
-0.06248858,
2.32199479
],
[
0.20442705,
1.16708739,
1.37621154
],
[
-2.05632022,
1.70423127,
0.63724569
],
[
0.88645665,
1.60599265,
0.22517105
],
[
1.09722369,
0.88179122,
2.3541381
],
[
1.76405884,
1.52430461,
0.34540419
],
[
0.44462567,
2.28160668,
-0.3725865
],
[
0.54455845,
0.20387163,
3.43657728
],
[
1.17126239,
0.03923769,
4.30508163
],
[
-0.95253535,
-0.80418178,
4.48774406
],
[
-2.63409416,
1.21823126,
-0.58130771
],
[
-3.02528421,
-0.27030131,
-0.51084178
],
[
-1.79606236,
1.43896103,
-1.35324714
],
[
-3.51651223,
1.67985858,
-0.81452355
],
[
-2.22101695,
-1.28793585,
-0.34228996
],
[
-4.42553825,
-0.47585973,
-0.56483624
],
[
-2.75427466,
-2.65284415,
-0.33884083
],
[
-1.22861612,
-1.20347177,
0.07580156
],
[
-4.07817909,
-2.84594052,
-0.61454267
],
[
-2.06209843,
-3.36269224,
0.01815712
],
[
-5.02059206,
-1.66925401,
-0.76918353
],
[
-4.51274319,
-3.82077863,
-0.68951645
],
[
-6.00358363,
-1.98258155,
-0.94708673
],
[
-5.0057337,
0.42011572,
-0.67105544
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_542"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3582/MD_9388516552332436593823582.json
| null |
{"dihedrals": [108.69, 39.01, 112.75], "hash": "9388516552332436593823582454235398055459683315916112331133671730349871710726105124386808140571295951018175510109732467417844241568708525575579405306932626", "id": "MD_9388516552332436593823582"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1068044359683806607122165
|
10680443596838066071221659415092549804830362979233211181301731392005022133703588125232650023263319731955934492922291156008295624492981745333457278057670209
| 2025-04-16T16:01:29
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.770911
|
[
[
1.45970895,
2.88230817,
-2.09515667
],
[
0.38405953,
0.01238029,
2.68661248
],
[
1.81395234,
0.58067075,
0.07615391
],
[
-3.12464497,
-0.61386116,
-0.86946941
],
[
2.06934252,
-0.59126714,
-0.73050994
],
[
-0.16564442,
-2.58283856,
0.62407969
],
[
-1.08157713,
2.89302303,
-0.67238663
],
[
1.77248978,
3.3157675,
-0.71716069
],
[
1.13376931,
-0.06693009,
0.39305928
],
[
-0.41188746,
-1.46995939,
0.1780634
],
[
-4.54845245,
-2.91702915,
0.03372161
],
[
0.5995495,
-1.77531776,
0.6152963
],
[
0.71413621,
-0.1605459,
0.98429902
],
[
-1.68183016,
-1.90279862,
0.37974663
],
[
0.08343561,
-1.53238099,
-0.31759432
],
[
0.86920645,
-0.16576809,
0.0748455
],
[
-0.12631384,
0.48336456,
-0.29952539
],
[
-1.4170101,
3.06694235,
-0.32301152
],
[
1.88442866,
-0.3481988,
1.62747285
],
[
-0.98751203,
2.26671069,
-0.71359432
],
[
0.77112768,
-0.06985718,
-0.46311247
],
[
-1.55142975,
-1.90978181,
2.17187985
],
[
0.95233606,
-1.02187253,
-0.2090529
],
[
-0.85240345,
4.34504555,
-0.72780446
],
[
0.56518859,
-1.17407019,
0.2376707
],
[
0.94932145,
-2.1076834,
-1.12861104
],
[
-0.07334686,
0.56394786,
-0.81591145
]
] |
[] | null | null | null | null | null | null | 5.403574
| 2.37403
| null |
CO_2184384443455429765878966
|
2184384443455429765878966084148732603781551725065332743885363926573751526199269685168042581388690075494832420210451963744166800971966684387397809257446784
|
6914961677475372861915755816502991443510405108003547829807643619751713221010928231701615971219055480114997558814684528589247681873498032477061852199789981
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.35675274,
2.87804686,
-2.15067898
],
[
-0.53765697,
2.10202296,
-1.44197773
],
[
-0.9470911,
4.13420079,
-2.68521514
],
[
-2.24684186,
2.41664656,
-2.32708788
],
[
0.66479448,
2.60799835,
-1.02525273
],
[
-0.99303303,
1.1463497,
-0.60061146
],
[
1.60270055,
1.86931531,
-0.30499145
],
[
1.04194024,
3.8004194,
-1.41709242
],
[
2.41656929,
2.43155203,
-0.24470945
],
[
1.61394772,
0.91640465,
-0.10083118
],
[
0.38610838,
4.65784507,
-2.24383841
],
[
0.60744537,
5.74809274,
-2.48739698
],
[
-1.60419584,
4.62763561,
-3.44899891
],
[
-1.43413964,
-0.06776135,
-1.16362016
],
[
-1.57700388,
-1.34054653,
-0.1922949
],
[
-1.02171422,
-0.27670396,
-2.15021152
],
[
-2.50664346,
0.01527707,
-1.37432224
],
[
-0.94863348,
-2.71434911,
-0.27309821
],
[
-2.69837432,
-1.24323422,
0.65586544
],
[
-1.46804807,
-3.79504126,
0.43148659
],
[
-0.20597994,
-2.86702689,
-1.02239423
],
[
-2.52009822,
-3.5025119,
1.27542731
],
[
-1.33101448,
-4.81304997,
0.18780325
],
[
-3.04856187,
-2.29083773,
1.54673455
],
[
-3.10705065,
-4.24707032,
1.78832953
],
[
-3.78179489,
-1.86043962,
2.33424904
],
[
-3.1598521,
-0.30473983,
0.93216888
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_147"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3358/MD_8315606668267504959113358.json
| null |
{"dihedrals": [228.66, 162.92, 73.74], "hash": "8315606668267504959113358262354406391211610943911693083114432555449209164939644289131848450685355925715843454595318071480188491586456919822043249556846991", "id": "MD_8315606668267504959113358"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4758152835424040139990805
|
4758152835424040139990805874588251985560900667106812711896640862821943539785298640870018328525966370781034126975664401790044316307284216741409408544276435
| 2025-04-16T20:04:32
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.233761
|
[
[
0.06962457,
-0.73689794,
-4.37047642
],
[
1.85034632,
1.68726711,
3.01217234
],
[
0.36157133,
1.19058835,
3.46365804
],
[
-0.17806689,
-1.03494476,
1.03797385
],
[
-3.51399177,
2.74459716,
3.72413517
],
[
-1.31053095,
-2.03032507,
-3.18504076
],
[
-0.80503398,
-3.73303448,
1.26265648
],
[
3.28384944,
-2.82087581,
-7.41830154
],
[
0.41573914,
2.54936252,
-1.09901167
],
[
2.02607085,
0.42142444,
-0.25623014
],
[
1.5980552,
0.74998471,
1.87159383
],
[
-2.39287965,
-0.0237771,
0.8105267
],
[
-1.19450652,
0.56226785,
0.35348853
],
[
1.59337167,
2.21956336,
-2.63447497
],
[
1.19335003,
3.23605619,
-2.01194182
],
[
-0.64034382,
-1.47898344,
0.21856712
],
[
-2.33818216,
-1.00836196,
2.68464937
],
[
-2.24524729,
-5.4471251,
3.04136043
],
[
1.40190909,
1.7408026,
0.35043378
],
[
0.81625174,
2.72929044,
-0.85856034
],
[
0.94494087,
1.20634287,
-0.49168537
],
[
2.60399746,
2.42341293,
-0.2633442
],
[
-0.21565419,
-0.31697709,
-0.08993566
],
[
-2.09520791,
-4.75808743,
-2.07499643
],
[
-0.99432493,
-0.97146838,
-0.22917449
],
[
0.37576857,
2.00629696,
1.17064566
],
[
-0.61087621,
-1.10639894,
1.9813125
]
] |
[] | null | null | null | null | null | null | 8.589075
| 3.316553
| null |
CO_4329066569183173609387255
|
4329066569183173609387255008302033633471314885946957900824166661136525769037469267451462453223734701717211400076746842975769007817001989623551070316822713
|
10863483103690668454975840190470444112883707485438961301247161806974640926291235099142885642131988131305033021964573583315448017617804056099478064319119098
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.56334206,
1.92926187,
1.77249875
],
[
-1.73756278,
1.4151647,
0.68330941
],
[
-1.94784416,
2.64065932,
2.71737571
],
[
-3.60684499,
2.11403643,
1.48717719
],
[
-0.39671261,
1.88913474,
0.53891385
],
[
-2.04784656,
0.37698182,
-0.04190284
],
[
0.21642208,
1.76934047,
-0.7117214
],
[
0.0465432,
2.69640108,
1.60526764
],
[
0.32725292,
0.68068857,
-0.6967659
],
[
1.07397018,
2.23100874,
-0.58528829
],
[
-0.60865109,
2.92650457,
2.65696777
],
[
0.20205174,
3.36813716,
3.31386989
],
[
-2.38470655,
2.90814941,
3.65234005
],
[
-3.42132982,
0.38749378,
-0.52152901
],
[
-3.79767036,
-0.31690711,
-1.83624155
],
[
-3.58540103,
1.50807111,
-0.6734628
],
[
-3.95693089,
-0.01966922,
0.23461533
],
[
-3.42397785,
0.43332026,
-3.09896533
],
[
-4.68009484,
-1.38015525,
-1.92236491
],
[
-3.83126353,
-0.25724742,
-4.23964764
],
[
-2.80616971,
1.26939253,
-2.96255144
],
[
-4.72882034,
-1.33724434,
-4.30792341
],
[
-3.47048034,
0.19565769,
-5.1715386
],
[
-5.13270081,
-1.83311692,
-3.12063481
],
[
-4.81083851,
-1.66221942,
-5.32311876
],
[
-5.663775,
-2.86092249,
-3.27721977
],
[
-5.02157949,
-1.82242672,
-1.05370692
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_2041"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7525/MD_7521821870523364860147525.json
| null |
{"dihedrals": [215.03, 151.64, 117.69], "hash": "7521821870523364860147525162150419081302909597654668653876288079478454823603891716949566870982403700366686676534343254405449827331803412766877957357393941", "id": "MD_7521821870523364860147525"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4771818553764084912650815
|
4771818553764084912650815198234184635646893553028103828088460189716171045227153700155494259180508773049662218272928207052302788362757936312586837174561546
| 2025-04-16T18:33:43
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.248977
|
[
[
-1.94220367,
3.19926227,
2.26441296
],
[
2.40708788,
1.61904285,
4.30403918
],
[
-0.91690536,
0.06648291,
-0.63369254
],
[
0.68257659,
0.30964547,
1.3349492
],
[
4.13812475,
-0.2237419,
-1.26739047
],
[
-0.5678175,
-3.64991068,
-3.71970703
],
[
-1.16214898,
1.30284238,
1.22303162
],
[
-1.92513672,
-1.32258797,
-1.73785046
],
[
0.43472332,
-1.40063809,
-0.30849869
],
[
-0.64881395,
-0.55140444,
-0.53615491
],
[
-0.28470831,
2.35780998,
-0.12161385
],
[
-0.65346345,
-1.40834167,
0.2012175
],
[
0.19725064,
-0.59148026,
-0.67770199
],
[
-1.43777396,
2.19868583,
0.08131864
],
[
3.20140881,
2.82089137,
3.01141553
],
[
0.02202758,
-1.60006132,
0.1169678
],
[
0.55379127,
-0.03166935,
-1.45204851
],
[
-0.31210163,
-2.1749461,
-5.2057946
],
[
2.75615232,
-2.5145985,
-6.18725846
],
[
0.50826026,
-0.02366906,
2.96897874
],
[
-0.43702044,
0.22832527,
2.60181484
],
[
-1.39399461,
1.68485245,
0.76669317
],
[
0.47744243,
-0.36161873,
-1.59651607
],
[
-3.17600622,
1.44015977,
2.03190869
],
[
0.38713817,
0.33341496,
0.3359169
],
[
1.4940041,
-0.93021777,
0.52377009
],
[
-2.40189331,
-0.77652967,
1.67779272
]
] |
[] | null | null | null | null | null | null | 7.225078
| 2.862341
| null |
CO_1080040817617321426608423
|
10800408176173214266084233558878147989218277989122288383756451673888322798128306532570831938932185471238819493200362673010458117512930320885745221902396307
|
8198868977821886837292013169400369170178382808733286245687884136892119383915822707164125377768072741475767099566535900955005259316990912641381358017915662
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.89443821,
2.46724193,
1.03183162
],
[
-2.04735388,
1.52045035,
0.62674612
],
[
-2.51846906,
3.28476819,
2.18100028
],
[
-3.77636515,
2.67976679,
0.38018951
],
[
-0.89972937,
1.38018617,
1.4917009
],
[
-2.14384461,
0.91265504,
-0.48950636
],
[
0.17898759,
0.56729646,
0.95299265
],
[
-0.41722591,
2.18276504,
2.48244675
],
[
-0.19880934,
-0.35240999,
0.94098541
],
[
0.96735228,
0.68964436,
1.61260781
],
[
-1.28546121,
3.13611175,
2.80024771
],
[
-0.87094942,
4.04029158,
3.33919915
],
[
-3.14842055,
4.11171512,
2.56911635
],
[
-3.50650496,
0.77047417,
-0.93043494
],
[
-3.72911015,
-0.03466868,
-2.22384082
],
[
-3.81653425,
1.85498655,
-1.17741043
],
[
-4.12208556,
0.47698345,
-0.00741522
],
[
-2.77568998,
0.22536556,
-3.20748356
],
[
-4.75195911,
-0.90168849,
-2.30491305
],
[
-2.79818603,
-0.63748169,
-4.37385241
],
[
-2.11789768,
1.02483062,
-3.62582818
],
[
-3.64180338,
-1.760088,
-4.50462579
],
[
-1.94315054,
-0.39577951,
-4.95028737
],
[
-4.6911224,
-1.74258018,
-3.57600795
],
[
-3.75547561,
-2.39441735,
-5.39469692
],
[
-5.73331741,
-2.04644707,
-3.900766
],
[
-5.39961425,
-0.87321231,
-1.51691452
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_2020"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7290/MD_1032770161123684243767290.json
| null |
{"dihedrals": [157.53, 183.97, 138.47], "hash": "10327701611236842437672906594741173779684556309893296305466600898264752628195628632853847099128076291639292761224900735240410513071659951092020079920366584", "id": "MD_1032770161123684243767290"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4774748931487671938317431
|
4774748931487671938317431483955124118786774017442919286130251739629813771976871411299973277521688390758249354000629556422376412576561775908808100270916993
| 2025-04-16T20:32:44
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.675934
|
[
[
-2.46919094,
0.22334157,
4.18052388
],
[
-0.7516517,
-0.43510979,
-4.03123737
],
[
-1.98447977,
-5.64062749,
-2.66500163
],
[
0.75507237,
0.51020741,
-0.46964087
],
[
2.53823461,
-0.54612836,
2.16542855
],
[
1.20793044,
1.95777049,
-0.66923445
],
[
-1.1831575,
-2.0471911,
-0.74649638
],
[
-1.39744233,
-0.10048381,
-2.06031918
],
[
-0.27063318,
0.45367051,
-0.04632193
],
[
0.19590616,
1.76418597,
0.20790875
],
[
4.33260459,
4.38396689,
2.48218718
],
[
-1.2278264,
-0.40890906,
1.40581587
],
[
-0.46216803,
0.68616709,
0.35384365
],
[
1.50809615,
-1.60949693,
-0.69136513
],
[
-3.25290718,
-0.83071413,
-1.35611307
],
[
0.24110128,
0.13121918,
-0.38304476
],
[
0.15210667,
1.15910616,
0.43245412
],
[
-0.14651528,
0.59831043,
-0.64695333
],
[
1.28338694,
0.77796507,
3.59990922
],
[
5.19940806,
2.72378608,
2.41258073
],
[
-0.30092653,
-0.77601653,
-0.31458145
],
[
-5.6562039,
-3.13466123,
-1.84736421
],
[
-1.50558345,
-0.75957899,
-0.86441759
],
[
2.63084988,
-1.16683677,
-0.54613314
],
[
0.91718484,
1.07662228,
0.73094007
],
[
-0.58320728,
0.35527159,
0.91335882
],
[
0.23001149,
0.65416346,
-1.54672637
]
] |
[] | null | null | null | null | null | null | 6.725437
| 2.76789
| null |
CO_4439262966643054352055455
|
4439262966643054352055455341042728367015982659113898004905883047186799221515732040981672434517281858672743642049426915403512051025935081992439215691536197
|
11660819378860784869773432640177837949476945264521811123015684153124239258785004684942306718643232039745576772611666422378622629208473827336419773968950874
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.49828267,
1.7041539,
-3.29411286
],
[
-0.81576576,
1.77761415,
-1.83275585
],
[
0.23581573,
2.7747877,
-3.85889331
],
[
-1.04362875,
0.8674484,
-3.76378322
],
[
-0.15680147,
2.79219074,
-1.13012355
],
[
-1.76916317,
0.93776435,
-1.18914773
],
[
0.05715063,
2.63498017,
0.29355031
],
[
0.6856573,
3.67554313,
-1.67723063
],
[
1.06629791,
2.64730836,
0.45078568
],
[
-0.24527578,
1.63639859,
0.48910453
],
[
0.71681739,
3.66906488,
-3.04620671
],
[
1.47618843,
4.35633528,
-3.57113212
],
[
0.60750796,
2.6204861,
-4.88597497
],
[
-1.55490625,
-0.43671462,
-1.26981494
],
[
-1.5645451,
-1.12824418,
0.06524486
],
[
-0.55681415,
-0.62026077,
-1.67556361
],
[
-2.24245904,
-1.02677222,
-1.943476
],
[
-0.55904965,
-1.19159371,
0.98710918
],
[
-2.80032676,
-1.89173304,
0.26857762
],
[
-0.70735543,
-2.08171962,
2.05892994
],
[
0.32162551,
-0.520466,
0.93668863
],
[
-1.87676345,
-2.46904197,
2.51741521
],
[
0.23751243,
-2.07356971,
2.72003959
],
[
-3.01615098,
-2.35856023,
1.5620224
],
[
-2.12239745,
-3.33187597,
3.16520994
],
[
-3.81393828,
-3.09039219,
1.60969751
],
[
-3.67960819,
-2.10654561,
-0.30760793
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_129"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2227/MD_7558781985950383627332227.json
| null |
{"dihedrals": [234.97, 127.32, 105.54], "hash": "7558781985950383627332227730523923580109450545199337852739735134740988410552010030900702412312721641898950811838318423548424288600442846039538855534815032", "id": "MD_7558781985950383627332227"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4770656397362549383791326
|
4770656397362549383791326277348375086123382728331945034878770234274983803865702677937237971507973136263026127993475272771364201224738837042242244348508343
| 2025-04-16T16:10:10
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.636709
|
[
[
-0.32551309,
-0.65312062,
-1.22806825
],
[
2.82297766,
0.25444835,
2.17976642
],
[
0.83554133,
-0.24262701,
1.23780252
],
[
-0.11193858,
1.43417976,
0.12453735
],
[
0.64798916,
2.2477073,
0.07820569
],
[
-0.89083309,
0.43131229,
-0.77733351
],
[
2.15569815,
-2.50466998,
-0.40063729
],
[
-2.05979408,
-2.32092117,
-0.70672882
],
[
-0.97335876,
0.73785694,
0.6907053
],
[
-1.36907037,
1.4740997,
-0.19349102
],
[
-0.14330272,
-1.83411866,
-3.47930591
],
[
-0.33896329,
2.19775683,
0.79353799
],
[
0.88067332,
-1.48736934,
1.10985165
],
[
-4.17463815,
3.28061611,
-1.42625981
],
[
2.40240053,
-0.81200109,
1.98750925
],
[
-0.16068362,
-1.72647416,
0.36293856
],
[
0.58671344,
0.1449391,
1.0229037
],
[
-1.1625039,
0.62760316,
-1.45629165
],
[
-0.23795103,
-0.57235746,
-0.03401444
],
[
3.51967733,
-1.06813262,
0.14097549
],
[
-0.59229773,
-0.6604533,
0.15913274
],
[
0.55396516,
-0.4482973,
0.04615972
],
[
-0.2077721,
2.25714598,
-0.08127345
],
[
1.79868291,
-3.02870542,
0.246434
],
[
-1.88253971,
1.56517188,
-0.10731922
],
[
-0.98222708,
-1.02837446,
0.40725275
],
[
-0.59093169,
1.73478519,
-0.69698975
]
] |
[] | null | null | null | null | null | null | 5.49766
| 2.262935
| null |
CO_4746034012298769060266519
|
4746034012298769060266519903946356293377737115993625765402663002005981777443438725812196939719111314862816378588385902297910190679984411754795050230040301
|
10197937015564942659336552795426093359009793003107761359757992432626400751985058710506682337503770965024826253737013605383669259575429414527376639432131459
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-5.05268526,
2.59306029,
-0.77434188
],
[
-4.14202541,
1.64664032,
-0.36498268
],
[
-5.10507877,
3.90576618,
-0.21156237
],
[
-5.63235593,
2.12084283,
-1.59894684
],
[
-3.34368431,
1.95785112,
0.80299974
],
[
-3.69889814,
0.45946915,
-0.97429659
],
[
-2.57316719,
0.96438723,
1.31119069
],
[
-3.2309859,
3.23844927,
1.32835417
],
[
-2.37736696,
0.19544415,
0.64146762
],
[
-1.70847836,
0.98333066,
1.88494237
],
[
-4.17570696,
4.11066163,
0.90601282
],
[
-3.91194306,
5.06184709,
1.22504873
],
[
-5.72594096,
4.74726115,
-0.68429539
],
[
-2.5266027,
0.55311463,
-1.8942894
],
[
-1.48310944,
-0.32594685,
-1.50274981
],
[
-2.2293043,
1.66669851,
-1.99037316
],
[
-2.96336471,
0.28877256,
-2.91152595
],
[
-1.69329417,
-1.66279444,
-1.13507466
],
[
-0.21302687,
0.21360048,
-1.31706414
],
[
-0.67748696,
-2.55489183,
-0.93350432
],
[
-2.72466684,
-1.94417078,
-1.19519754
],
[
0.67197277,
-2.01405609,
-1.00591305
],
[
-0.77545326,
-3.70222168,
-0.80013906
],
[
0.87004702,
-0.58826752,
-1.15301034
],
[
1.58738323,
-2.74280876,
-0.92840245
],
[
1.8796473,
-0.0857376,
-1.20459857
],
[
0.04812851,
1.22356356,
-1.16866404
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1273"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0968/MD_1674381756194594898800968.json
| null |
{"dihedrals": [277.92, 124.32, 233.74], "hash": "16743817561945948988009689758792106931962607341474773320380926996350195489838743342971612836524219016963109833488981789507476932105965054813504460382016", "id": "MD_1674381756194594898800968"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4775929203542442499064635
|
4775929203542442499064635316003152907119100899891122729008924418469665297413411568593911911718916267427658914480332435294182132046193854768857469109062425
| 2025-04-16T21:30:02
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.584814
|
[
[
-1.70696195,
-1.94805484,
0.8621536
],
[
2.06737537,
0.30665012,
-0.36578434
],
[
-1.19149532,
3.31893469,
-0.84732665
],
[
2.16009882,
0.46354806,
-1.1914871
],
[
-2.53338744,
1.50026357,
0.52107335
],
[
-1.9263396,
-1.60957666,
2.54694536
],
[
2.38194391,
1.7521595,
-1.77030309
],
[
2.14625032,
-2.25902337,
0.07501023
],
[
-0.97204325,
-1.32968159,
1.08554769
],
[
-2.25808052,
0.03453466,
-0.06046228
],
[
1.07017383,
-0.26504386,
0.27025749
],
[
0.49823455,
-0.46811311,
-0.03246957
],
[
-1.13014529,
-0.57089624,
0.83254026
],
[
0.22561343,
-1.9113581,
-2.86219619
],
[
-2.03114538,
0.47336065,
1.93981392
],
[
0.56100017,
-0.07995327,
-0.41528265
],
[
0.47853443,
0.17560857,
0.24799435
],
[
-0.39921621,
1.75274959,
-0.6792258
],
[
-0.2460798,
-2.97546324,
-1.13029609
],
[
1.33291365,
0.39393712,
0.42615062
],
[
1.4214104,
-0.39974064,
-0.03145478
],
[
0.27137892,
1.09311374,
-0.5069468
],
[
-0.56548476,
-0.08378642,
0.11070878
],
[
1.04610306,
-2.52140951,
-0.25584943
],
[
-0.7794363,
1.5851656,
0.5061344
],
[
-1.4349143,
2.01286376,
0.02548843
],
[
1.51369927,
1.55921119,
0.69926628
]
] |
[] | null | null | null | null | null | null | 3.6267
| 2.164729
| null |
CO_1324274448233665560566530
|
13242744482336655605665301308064050629463569518642071573715040526326021968585690957055821099800399770306106760572455887941214082955076761764260658293034818
|
3089790519480959789026247462276254708324447016555854648445649557671590496532034881165150384627011650503158589664074500336816092477337904999342415660339970
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.77684652,
2.8537894,
0.00691028
],
[
-2.72074967,
2.44294994,
-0.78245814
],
[
-4.35364758,
4.01823506,
-0.37358114
],
[
-4.46725311,
2.30322578,
0.76407825
],
[
-2.04748027,
3.42938931,
-1.60819637
],
[
-2.02358966,
1.25803984,
-0.75030798
],
[
-0.76316636,
3.14136382,
-1.98528272
],
[
-2.72942144,
4.59153918,
-1.99431903
],
[
-0.12322725,
2.54614343,
-1.50823785
],
[
-0.06320194,
3.83637725,
-2.34092336
],
[
-3.91779321,
4.80955494,
-1.42020594
],
[
-4.48682993,
5.71595777,
-1.69886854
],
[
-5.08914417,
4.56771325,
0.16884423
],
[
-2.62676456,
0.33173961,
0.29603853
],
[
-2.34651767,
-1.22757587,
-0.10592529
],
[
-3.72060574,
0.48153529,
0.38147919
],
[
-2.20184254,
0.54173745,
1.26735051
],
[
-3.38319999,
-2.21200724,
-0.41649513
],
[
-1.16260388,
-1.75940718,
0.35762521
],
[
-3.12571013,
-3.58096913,
-0.59143779
],
[
-4.44582373,
-1.84203066,
-0.57438611
],
[
-1.8417464,
-4.09548529,
-0.26240995
],
[
-3.85730588,
-4.24596901,
-1.01659469
],
[
-0.90541743,
-3.15265626,
0.23500376
],
[
-1.50396655,
-5.16588826,
-0.47757799
],
[
0.08625017,
-3.72480112,
0.46155718
],
[
-0.42439594,
-1.20768277,
0.8276522
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1796"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6513/MD_6650981677298564787456513.json
| null |
{"dihedrals": [170.71, 152.93, 88.44], "hash": "6650981677298564787456513831473029171861368405408604817857150432537411901997856858048202400481658426096260443631741393712749363001292992644964221072177307", "id": "MD_6650981677298564787456513"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4782646122446108865017783
|
4782646122446108865017783976616145825984383090211464689488733738959763502847902788189924600725228982266713750439264582817050511718007367688639413138628613
| 2025-04-16T17:26:14
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.598215
|
[
[
-2.84777474,
0.22733534,
0.88962224
],
[
1.33874616,
0.33327332,
0.76703468
],
[
0.50578692,
-4.18034499,
-1.25592684
],
[
0.62184876,
1.85736277,
-0.18084594
],
[
-1.88285139,
-2.74730723,
-0.89246605
],
[
0.12940962,
-1.10768573,
2.11846461
],
[
0.53645783,
1.07195148,
1.07393937
],
[
4.01185094,
2.20338166,
-0.17197676
],
[
-0.85088674,
-0.84344291,
-2.50580016
],
[
0.71036161,
0.41101285,
1.07939867
],
[
-2.05168972,
2.05051655,
1.61880774
],
[
0.49888117,
-0.93019157,
-0.74139007
],
[
-1.31431236,
0.5816536,
0.43180611
],
[
-2.31924289,
-1.65830757,
-2.22582895
],
[
-3.379405,
7.43744213,
-0.17092467
],
[
1.17678896,
-0.21149216,
-0.99659245
],
[
1.53240568,
0.25736811,
0.58114635
],
[
-0.36866119,
0.9076144,
-1.89355065
],
[
1.79570213,
-2.59880583,
1.11342367
],
[
0.25361624,
-6.35132685,
-0.67398305
],
[
1.22370881,
-1.01682493,
1.15752215
],
[
-0.7479976,
6.51108804,
1.40469633
],
[
0.38392386,
1.80732112,
0.0894773
],
[
0.90234799,
-0.63410701,
1.05055642
],
[
-0.61602535,
-1.47825964,
-0.6902122
],
[
0.78638052,
-1.07017451,
0.24629696
],
[
-0.02937021,
-0.82905044,
-1.22269481
]
] |
[] | null | null | null | null | null | null | 8.170994
| 2.840811
| null |
CO_4793615321557652060161241
|
479361532155765206016124151252179399753905068484118120556304690067749283463267689761154833712814830123416736326775038717743047143657534536103390510265560
|
12202232547302328697057561607085155651308006646735351175059301088442047341325296784498675000723726379046712377500981417226836835759997311196761512070709299
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-4.0126901,
2.38613086,
-0.83078384
],
[
-2.68975347,
2.32058834,
-1.11503495
],
[
-4.65578971,
3.66566941,
-0.59446918
],
[
-4.56433199,
1.3834569,
-0.70579628
],
[
-1.95587851,
3.56867351,
-1.1503452
],
[
-2.1144543,
1.0812877,
-1.18238801
],
[
-0.55040412,
3.49045463,
-1.24962605
],
[
-2.69713038,
4.63758043,
-1.25854918
],
[
-0.07805307,
4.08184528,
-0.47798491
],
[
-0.32504676,
3.6712512,
-2.24008733
],
[
-3.95349021,
4.74495469,
-0.98765338
],
[
-4.38814094,
5.77353598,
-0.81744287
],
[
-5.66248874,
3.59467436,
-0.29599697
],
[
-2.22388782,
0.35561293,
0.15334524
],
[
-2.09977233,
-1.26160328,
-0.08115188
],
[
-3.2512703,
0.54021349,
0.62877816
],
[
-1.56020687,
0.79204164,
0.85103347
],
[
-3.22084897,
-1.82875825,
-0.70228546
],
[
-1.18375232,
-1.89386769,
0.59731936
],
[
-3.17824627,
-3.16267356,
-0.89143692
],
[
-4.01929296,
-1.18286269,
-1.21763282
],
[
-2.03172514,
-4.04726682,
-0.47647068
],
[
-3.97727224,
-3.85915995,
-1.30429837
],
[
-1.14436323,
-3.28192583,
0.28464463
],
[
-1.81057688,
-5.07225052,
-0.50101988
],
[
-0.33461311,
-3.74494513,
0.79570083
],
[
-0.60036822,
-1.37710651,
1.40547087
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1816"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7768/MD_1195158730727497313337768.json
| null |
{"dihedrals": [110.17, 157.49, 125.15], "hash": "11951587307274973133377689614777629266408284069966647157962238759929133741473751095040578894511030602153900665138933100421264674454322305617933815874595374", "id": "MD_1195158730727497313337768"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4781517877528335166858606
|
4781517877528335166858606061739039393659830152271695476090634518432333460873319906044921768707942651010238231481318578101290169273738849386937577295032901
| 2025-04-16T18:41:25
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.650141
|
[
[
2.91524429,
2.8519409,
2.85445849
],
[
-5.51100022,
3.90132401,
-0.46092605
],
[
2.58265506,
-1.60400813,
-0.0998202
],
[
-1.28378119,
-0.79704348,
-0.9730114
],
[
4.37789495,
-6.6017064,
-2.04802583
],
[
1.68577042,
-2.90992194,
1.8096049
],
[
-1.47182847,
-0.08973222,
0.03791632
],
[
-6.23511885,
3.56124444,
0.34836762
],
[
-1.42266311,
1.91624212,
1.10541133
],
[
2.1840067,
-1.3595188,
-0.70408096
],
[
-0.36270906,
0.24345616,
-0.09586849
],
[
1.69403216,
-0.35831837,
0.01537743
],
[
0.35169697,
-0.67740315,
0.08605985
],
[
-3.88092449,
2.1922132,
-4.89147038
],
[
3.02392441,
1.828007,
1.54108225
],
[
1.79756573,
0.18409174,
1.24968842
],
[
0.72872559,
0.2020038,
0.65792381
],
[
-1.01785955,
2.41022718,
0.24049154
],
[
-3.44124358,
-3.72557034,
0.08256046
],
[
0.63598725,
2.15231527,
0.10210175
],
[
1.11452619,
-2.69367157,
-0.58990539
],
[
3.67888597,
-2.91722559,
-0.96795469
],
[
-1.34809508,
0.01698579,
0.54818769
],
[
-2.19255962,
-2.98435769,
0.72328679
],
[
-1.1143957,
0.86536811,
-0.0034797
],
[
0.5178561,
2.52175755,
-1.11029457
],
[
1.99340714,
1.8713004,
0.54231901
]
] |
[] | null | null | null | null | null | null | 8.181864
| 3.300406
| null |
CO_3806492737781318491173997
|
3806492737781318491173997613608774783391902064172169539022087072268091896152371096001887267607890753170257491806181326751065833233938848280728214794283911
|
11600215921682014078056326478277028933264204642512235978206796751345795840112676193472951700557107581093669070842165414349780060202456236738926185080245187
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-4.2185353,
2.24875729,
-0.4485929
],
[
-2.85040815,
2.05168619,
0.03914169
],
[
-4.92736882,
3.51355588,
-0.08747892
],
[
-4.50961758,
1.42364204,
-1.02832567
],
[
-2.25548658,
3.24229438,
0.71956435
],
[
-2.25469097,
0.95860846,
-0.39971759
],
[
-0.89364744,
3.1929496,
1.09795389
],
[
-2.78028413,
4.34921982,
0.94654882
],
[
-0.17952171,
2.49926238,
0.72500758
],
[
-0.90229315,
4.07594278,
1.66667405
],
[
-4.16057098,
4.43738386,
0.62261615
],
[
-4.8113517,
5.31344105,
0.90991468
],
[
-5.93530914,
3.83389336,
-0.38556721
],
[
-2.66008009,
-0.45719504,
0.11716026
],
[
-2.35944337,
-1.27932193,
-1.15235499
],
[
-3.82302077,
-0.44071434,
0.0462057
],
[
-2.28153869,
-0.8043468,
1.05283105
],
[
-1.06438454,
-0.98660137,
-1.72785474
],
[
-3.05975175,
-2.30780427,
-1.62932408
],
[
-0.48631968,
-1.82097387,
-2.67578213
],
[
-0.88040316,
0.14357857,
-1.46756252
],
[
-1.23727799,
-2.92249294,
-3.03606534
],
[
0.53869198,
-1.65307735,
-3.12214856
],
[
-2.40846376,
-3.21721905,
-2.46827749
],
[
-0.62196646,
-3.74961671,
-3.50434529
],
[
-2.78815962,
-4.33673465,
-2.37365856
],
[
-4.1156419,
-2.77576155,
-1.38930454
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1981"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9397/MD_4041229411634399081939397.json
| null |
{"dihedrals": [121.42, 148.8, 217.86], "hash": "4041229411634399081939397109186220966123359782534185896283180958850607383191196162399372568524525099900472826665876053778580867310948633481205538382831060", "id": "MD_4041229411634399081939397"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4784758856968827696139244
|
4784758856968827696139244821885217263692120709849235822079409388004810974980612491332148668560872522995675729034342119701747758426403995843290079535052440
| 2025-04-16T15:45:59
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.711309
|
[
[
0.31069282,
-0.01014336,
-2.89695387
],
[
0.00464878,
-1.81356759,
0.14181783
],
[
1.00440011,
1.79552155,
-1.03706459
],
[
-0.69843489,
-0.16770626,
0.19570235
],
[
-0.62304167,
3.72099149,
2.3468323
],
[
-0.45158318,
-3.61114385,
-0.69514225
],
[
-0.01266464,
0.64926838,
0.48020247
],
[
0.49743814,
-3.39392635,
0.15995315
],
[
1.4896198,
1.52171925,
2.13529364
],
[
-1.31385858,
-1.3848499,
-1.42959196
],
[
-2.06530392,
0.49606934,
-0.8255912
],
[
1.22183369,
1.26911394,
-0.93025464
],
[
-0.11401926,
-0.8858663,
2.48430196
],
[
5.32154803,
0.27395164,
-1.75047335
],
[
0.62371196,
4.09406831,
-5.34621473
],
[
-1.38518623,
0.92026688,
-0.39074443
],
[
-0.74974094,
0.58710986,
2.3353591
],
[
-2.38475229,
-2.2049671,
1.95206599
],
[
1.01022515,
-1.26191039,
4.31330903
],
[
-2.72004669,
2.38228487,
1.04532219
],
[
0.61579606,
1.17210341,
-1.30864868
],
[
4.7520143,
-1.131652,
-1.30210425
],
[
2.53038548,
-1.36602921,
0.043972
],
[
-4.26079088,
-0.99966822,
0.81010415
],
[
-1.79195708,
-0.05762679,
0.35913255
],
[
0.27402419,
-0.08090782,
0.57847919
],
[
-1.08495826,
-0.51250374,
-1.46906393
]
] |
[] | null | null | null | null | null | null | 6.762575
| 2.957704
| null |
CO_1236511560055244781425134
|
12365115600552447814251340683376693951749448703957865878724074117636659178683923723265657792728933519510165817358158770643953644038388573138557884260478675
|
8396118197572411131230623859404056336567587850606458393211848849686697606667454931713922146775740746544203358544019683474544517228670856302663991331082679
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.14747854,
0.80906078,
0.70384532
],
[
-1.25967113,
1.53587505,
-0.49390051
],
[
-1.3318245,
1.53426514,
1.83294064
],
[
-0.81132219,
-0.22477884,
0.66694086
],
[
-1.15460327,
2.89223564,
-0.55450692
],
[
-1.43807595,
1.07183795,
-1.74939119
],
[
-0.96872165,
3.49054312,
-1.79873664
],
[
-1.29223037,
3.69700037,
0.59804429
],
[
-1.49048416,
3.08695919,
-2.65067194
],
[
-0.5922878,
4.4603647,
-1.61037631
],
[
-1.36459094,
2.92668454,
1.76978564
],
[
-1.88606691,
3.26005278,
2.70558186
],
[
-1.39459022,
1.02149124,
2.71962562
],
[
-1.75744507,
-0.39301708,
-1.85197798
],
[
-3.07689616,
-0.80781229,
-1.40553433
],
[
-0.88196082,
-0.9814609,
-1.36862429
],
[
-1.55899793,
-0.61154091,
-3.00290486
],
[
-4.02371512,
-0.22858875,
-2.28974868
],
[
-3.33101512,
-1.67439239,
-0.46660816
],
[
-5.37207663,
-0.57490786,
-2.13068341
],
[
-3.71549783,
0.40393125,
-3.05489611
],
[
-5.74490237,
-1.34938493,
-1.0020444
],
[
-6.31094312,
0.00996822,
-2.57406721
],
[
-4.64732451,
-1.94655783,
-0.30225937
],
[
-6.66577353,
-1.8309806,
-0.89498152
],
[
-4.98134727,
-2.70351444,
0.39557496
],
[
-2.5480849,
-1.8683629,
0.34346152
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_2095"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8393/MD_5899129929527440382648393.json
| null |
{"dihedrals": [187.84, 71.25, 238.63], "hash": "5899129929527440382648393974606557386200311209740940609774299887166348020910115539776294003473958928320680650798947970068983800730559912186582403639240976", "id": "MD_5899129929527440382648393"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4783442281785239305777472
|
4783442281785239305777472599951821498557918333702110257192483052598116831331437497050645788868767305520607937795479224174188655545654953689036907262260796
| 2025-04-16T20:47:45
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.594373
|
[
[
-3.20245469,
-3.07038408,
-6.13672938
],
[
2.38356821,
0.70035757,
1.44654948
],
[
1.52513596,
2.74524671,
4.98493172
],
[
1.53855833,
4.13612915,
1.31440026
],
[
-4.48847952,
-2.19566486,
-3.9604987
],
[
-1.25301845,
-1.329276,
-0.02751
],
[
0.58578349,
-1.6031987,
-0.55926913
],
[
0.80669979,
2.55257631,
1.57180131
],
[
0.36645057,
1.98953096,
0.53191353
],
[
0.08932806,
0.4203207,
0.11169991
],
[
-0.02167203,
-5.44156975,
-0.96512393
],
[
0.46352446,
0.65254013,
0.68228061
],
[
-0.35805727,
-0.40734437,
-0.0712567
],
[
1.32506733,
-0.31144845,
-0.07125264
],
[
1.03230469,
-0.86990771,
2.8763522
],
[
0.2077866,
0.94302438,
-0.44915632
],
[
-0.36879963,
-0.73765688,
0.07695669
],
[
-1.10489559,
1.68285819,
-1.22863211
],
[
0.62403717,
2.20976212,
-4.22926506
],
[
1.66342135,
-1.76489799,
-1.84190312
],
[
0.17705873,
1.04111096,
1.47799207
],
[
-1.64681863,
-3.15867198,
2.48502452
],
[
-0.0938237,
-0.67548765,
-1.64031915
],
[
0.19274044,
2.51473489,
1.65738129
],
[
-0.00587101,
2.11484855,
0.20901841
],
[
0.21561443,
-0.74238948,
0.45727449
],
[
-0.65318906,
-1.39514274,
1.29733975
]
] |
[] | null | null | null | null | null | null | 7.572478
| 2.827761
| null |
CO_9152999997441110215194997
|
9152999997441110215194997376123686697137738343004401726321578374001346425281715941636321965644178479528206250666384549170808404446173176619160175585889104
|
4375406801963850950345846602560118481613549547771131183209299072022545075739284597905120997238740765838943022547046070260406014291330549542769513542548123
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.39371016,
0.53883277,
1.00355185
],
[
-1.61112251,
1.76954922,
0.30878496
],
[
-0.91505471,
0.53460125,
2.23040181
],
[
-1.81013528,
-0.64792022,
0.50248125
],
[
-1.05202443,
2.96352341,
1.02532942
],
[
-1.98516041,
2.01463894,
-1.00571086
],
[
-1.38217865,
4.14852277,
0.42131661
],
[
-0.80249481,
2.94533644,
2.29096342
],
[
-1.22438787,
4.92480071,
0.98246876
],
[
-1.51343779,
4.13334168,
-0.57669763
],
[
-0.73985803,
1.83303781,
2.91387274
],
[
-0.64673261,
1.73858178,
3.97818755
],
[
-0.65743387,
-0.33352491,
2.81806927
],
[
-3.37651022,
1.64491394,
-1.44061126
],
[
-3.66216859,
0.20747949,
-1.94922149
],
[
-3.53096984,
2.20602225,
-2.34138157
],
[
-4.02043193,
2.08220551,
-0.67283806
],
[
-4.04440442,
-0.87072341,
-1.0798222
],
[
-3.4248367,
-0.19761797,
-3.21880105
],
[
-4.49601471,
-2.03915681,
-1.57671359
],
[
-4.27252655,
-0.79640537,
-0.05508014
],
[
-4.20128013,
-2.3955926,
-3.01323354
],
[
-4.82270247,
-2.66221699,
-0.71422994
],
[
-3.70327491,
-1.46986279,
-3.86723055
],
[
-4.37228126,
-3.50751363,
-3.29754105
],
[
-3.60562776,
-1.46746812,
-4.95766769
],
[
-3.04311401,
0.62684741,
-3.95277312
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_984"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5468/MD_5259321299983607513045468.json
| null |
{"dihedrals": [233.03, 273.0, 277.11], "hash": "5259321299983607513045468901508495484757290833503228832766536741000721608508656249622729931246248978140967361475228529355819970169707923630324593160416419", "id": "MD_5259321299983607513045468"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1069751636084005899723602
|
10697516360840058997236023512032477411008906711841498134766834589178977332114248881224105070895943630952370729849381036903378080315232002449819196494243089
| 2025-04-16T16:57:08
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.50797
|
[
[
3.49125285,
1.75135602,
3.76122732
],
[
-0.75276787,
0.1572419,
-1.52576711
],
[
0.26338615,
-3.79210145,
-2.03060198
],
[
-1.76918618,
-1.06467303,
-1.42457751
],
[
0.37569646,
-1.998751,
-2.10731076
],
[
-0.33701272,
1.80797218,
-1.78087191
],
[
-2.90232375,
0.59167524,
1.35345133
],
[
1.61746067,
-0.76754938,
0.72942612
],
[
1.35341584,
-0.82059252,
-0.13938288
],
[
-0.48635062,
2.84429387,
0.71918462
],
[
-2.76629472,
-0.52673922,
-1.87751259
],
[
1.44130579,
0.57020464,
1.06322332
],
[
-0.36300147,
1.55297726,
0.46252912
],
[
-0.89759061,
-0.33604614,
0.8504355
],
[
2.32796951,
2.20040707,
1.1858324
],
[
-0.10099177,
-0.45191041,
-0.38637033
],
[
-0.1845658,
-0.40812183,
2.02462669
],
[
1.97359355,
-2.41298682,
-1.20082817
],
[
-0.49935849,
4.06736749,
1.64073817
],
[
-2.61553587,
-1.09527759,
-3.12328067
],
[
-0.19600032,
-0.4795784,
-0.68683833
],
[
-2.18112488,
0.39890892,
1.05960452
],
[
0.72184826,
0.81568473,
2.30967414
],
[
1.61602642,
-0.63330286,
-1.54207245
],
[
2.22681615,
-0.45550812,
-0.45464589
],
[
-0.59827682,
0.60984742,
0.55683712
],
[
-0.75838975,
-2.12479798,
0.56327023
]
] |
[] | null | null | null | null | null | null | 5.422446
| 2.567348
| null |
CO_1076952026493284710414554
|
10769520264932847104145540925745130952001530735480103717570010127049322520920744247923609521544923536916551429904382623624166631137563031603511002324677066
|
9172545584718032174017830929167029719135782749413415737018466290032879153927460604193767598274947497684734499572182621153278415520996372052391454295490569
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.36291703,
2.57291612,
-0.10312317
],
[
-1.40613969,
1.54402087,
-0.05636521
],
[
-2.11787798,
3.74027868,
0.8043357
],
[
-3.24058052,
2.79759209,
-0.60799241
],
[
-0.12494597,
1.90724794,
0.51500146
],
[
-1.54794506,
0.24936997,
-0.60359136
],
[
1.12477513,
1.07835977,
0.14317932
],
[
0.08088816,
3.0331436,
1.16062923
],
[
1.59076645,
1.36943361,
0.99568044
],
[
1.04805451,
-0.00331106,
0.03540404
],
[
-0.90177619,
3.88253694,
1.44693043
],
[
-0.88870158,
4.78012093,
2.01369087
],
[
-3.04539126,
4.23182889,
0.9419338
],
[
-2.04526387,
0.02303606,
-2.04558049
],
[
-3.53046564,
-0.575218,
-1.99598703
],
[
-1.33767686,
-0.75413999,
-2.30795313
],
[
-1.91606373,
0.82104436,
-2.87140683
],
[
-3.9735618,
-1.62218686,
-2.69756057
],
[
-4.44966274,
-0.01734626,
-1.15765275
],
[
-5.20086987,
-2.20309064,
-2.52410694
],
[
-3.21604621,
-2.07367762,
-3.32233334
],
[
-6.12902311,
-1.62037864,
-1.67237621
],
[
-5.56049201,
-2.8860602,
-3.41227101
],
[
-5.73358787,
-0.51613536,
-0.90629328
],
[
-7.2679666,
-1.82834965,
-1.58460134
],
[
-6.40824646,
-0.03961775,
-0.24350337
],
[
-4.16554199,
1.06936311,
-0.87958656
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1883"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7290/MD_9505118498830499775927290.json
| null |
{"dihedrals": [233.87, 251.74, 45.52], "hash": "9505118498830499775927290570984340345970505630459085456077832636920066368204954425714721033829355191076203486265189971323347778571265893510560163825431880", "id": "MD_9505118498830499775927290"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1069754280430845703863263
|
10697542804308457038632638007506795761442696587061184152053620786965758389183595841572077518368591637171763210340365262404966745040937076584743936709924274
| 2025-04-16T17:54:49
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.184778
|
[
[
-1.19979565,
-0.82975828,
3.04796015
],
[
-1.65996955,
-3.96403879,
-3.44123762
],
[
1.37422252,
1.79174407,
1.87411949
],
[
1.07162272,
0.17202085,
-0.54166169
],
[
-1.08776063,
2.20169242,
1.24059801
],
[
0.87770564,
1.47979737,
-0.09332496
],
[
0.33804824,
2.26376948,
-0.11126426
],
[
1.436224,
-0.53776924,
0.27180419
],
[
-0.51638646,
0.17768351,
-0.85259389
],
[
0.73536797,
-2.94272303,
1.71725556
],
[
-0.98110516,
-0.09959777,
-2.61606346
],
[
-0.12026491,
0.1286149,
0.03882173
],
[
-0.56977165,
-0.69784149,
-1.41093718
],
[
1.99718411,
-1.6786999,
2.96337111
],
[
2.22051957,
1.5491259,
-0.8338847
],
[
-0.88070462,
-0.05451398,
-1.64974109
],
[
-0.32282693,
-0.85903083,
0.44069998
],
[
-1.59948143,
3.02242736,
-0.88633569
],
[
-4.04229765,
-0.18060402,
3.72571591
],
[
0.69561911,
-3.87405587,
2.7499598
],
[
-0.10826212,
0.03460467,
-0.98092556
],
[
-1.70724065,
3.52202924,
-0.35085558
],
[
1.66759139,
0.65300987,
-2.7815243
],
[
1.80258403,
-1.17043985,
0.48877353
],
[
0.22427677,
-0.93414298,
0.1845556
],
[
-0.84150501,
-0.7203273,
-0.10184922
],
[
1.19640636,
1.5470237,
-2.09143586
]
] |
[] | null | null | null | null | null | null | 5.505563
| 2.570064
| null |
CO_9612939622994844412662106
|
961293962299484441266210660132122237005281339374643758807536552233810267747072307340553559444864801154709290332064744540668668259402289911645593720209198
|
12668407349913185155553407827967929335442888005074219464268833706552442835009635927936411535112388427896535983573969225721518769137606705427704353157613350
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.9523012,
2.05998887,
0.74167735
],
[
-2.13327691,
2.41522156,
-0.5267541
],
[
-1.29821964,
2.94542008,
1.58011538
],
[
-2.57437668,
1.2501791,
1.18769128
],
[
-1.62583182,
3.55366994,
-1.14608152
],
[
-2.81841006,
1.42633479,
-1.40508986
],
[
-1.89418645,
3.73217933,
-2.49688954
],
[
-1.19974358,
4.50350194,
-0.2872495
],
[
-2.36199418,
2.89373225,
-2.79431151
],
[
-2.12971771,
4.70372354,
-2.95570115
],
[
-0.9158653,
4.160641,
1.03406536
],
[
-0.41971424,
4.93059879,
1.61429028
],
[
-1.07407208,
2.87657798,
2.68742951
],
[
-3.92440059,
0.70182508,
-0.90015993
],
[
-3.56098568,
-0.92132969,
-0.60772121
],
[
-4.77767065,
0.76154975,
-1.51160327
],
[
-4.21358999,
1.28125993,
-0.01142245
],
[
-3.82697679,
-1.71120376,
0.54459443
],
[
-2.60243682,
-1.51465073,
-1.54275579
],
[
-3.69113021,
-3.06112597,
0.49220787
],
[
-4.26284495,
-1.29958787,
1.48162264
],
[
-2.77678181,
-3.71697506,
-0.39968877
],
[
-4.21176385,
-3.57492582,
1.47142049
],
[
-2.25470122,
-2.83641838,
-1.39454308
],
[
-2.5469414,
-4.75008064,
-0.38178226
],
[
-1.32310145,
-3.07034754,
-1.94538042
],
[
-2.27848941,
-0.9452982,
-2.32539177
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1140"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3521/MD_7104512088252185389713521.json
| null |
{"dihedrals": [214.42, 252.02, 325.92], "hash": "7104512088252185389713521478606155363001741893426439237595500978111447073747567234233551714189524389935220795039301687366700608387842932667443790844462055", "id": "MD_7104512088252185389713521"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1025251776858915700970763
|
1025251776858915700970763599265068511619030188491360521632962846151529872196856222421527907616806496359107401122108430554056777699195724969759581765730044
| 2025-04-17T18:37:27
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.968139
|
[
[
-0.76234631,
-0.43214827,
-0.43335995
],
[
0.66114814,
4.56079431,
1.20637257
],
[
-3.5987519,
-1.44749478,
-3.93412144
],
[
-0.45296022,
1.33018023,
0.66091474
],
[
6.37172376,
-2.65421556,
-1.5635945
],
[
-0.95797836,
-3.00622529,
-4.45237379
],
[
-2.25258791,
3.74933974,
1.36681566
],
[
3.29954621,
-2.10237794,
-0.61391019
],
[
0.08180508,
-3.66926142,
-0.39698905
],
[
-1.91450294,
0.20681069,
-1.06567311
],
[
-1.91954069,
0.71582156,
2.52251958
],
[
-0.2403571,
2.07936085,
0.10000241
],
[
1.11928984,
-0.47262937,
0.99383542
],
[
-1.51176605,
-1.82361714,
1.68280487
],
[
1.59356146,
1.07576278,
0.98115657
],
[
-0.6947125,
1.06682509,
0.67761998
],
[
0.90920324,
0.76108052,
3.37885311
],
[
1.67150719,
3.00582464,
-0.76795968
],
[
-2.94357196,
-0.98137755,
-3.38902057
],
[
1.23156395,
-1.90507339,
1.3344914
],
[
1.34917251,
-1.13602892,
0.84818251
],
[
-1.7298339,
-1.39639867,
-0.47680433
],
[
-1.1129361,
-0.31674382,
-0.66208094
],
[
0.97540131,
2.41108419,
1.08014804
],
[
0.67703895,
2.76620921,
0.18348902
],
[
0.39071128,
-0.88000389,
-0.15151651
],
[
-0.23982698,
-1.50549781,
0.89019818
]
] |
[] | null | null | null | null | null | null | 7.077327
| 3.019099
| null |
CO_3207030873374716687675158
|
3207030873374716687675158238737098550631641892690027631634896794484820915508191028655900347750878970580062016169847511890799265456492983553770922884117212
|
1017612991174055521549090220017327638874223045540616419368898145137846633112117312202354954155985619699726107967279093055552009016564788420640723851653704
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.02822039,
1.41435921,
-0.46474167
],
[
-1.72935023,
1.05002668,
-0.24984002
],
[
-3.76498243,
0.71307691,
-1.34581138
],
[
-3.47766266,
2.20952386,
0.05075626
],
[
-1.26015862,
0.07830946,
-0.98914307
],
[
-0.94877256,
1.92635685,
0.5589364
],
[
0.27712239,
-0.2107051,
-1.08397217
],
[
-1.99850079,
-0.64707786,
-1.8032384
],
[
0.3779936,
-1.15688442,
-1.04011564
],
[
0.91758883,
0.11210801,
-0.29728552
],
[
-3.21491095,
-0.42296052,
-2.10251893
],
[
-3.68088752,
-1.33707954,
-2.59892108
],
[
-4.77941762,
1.08740503,
-1.70137224
],
[
-1.3549811,
1.64582397,
1.82712913
],
[
-1.56315745,
0.13542013,
2.27029472
],
[
-2.31072337,
2.10019243,
1.99225792
],
[
-0.50363359,
2.12606101,
2.18594304
],
[
-2.80833518,
-0.62552937,
2.09092996
],
[
-0.39167395,
-0.35889224,
2.95730138
],
[
-2.66876835,
-1.95216564,
2.29912561
],
[
-3.72550063,
-0.08531233,
1.66180853
],
[
-1.44401573,
-2.58532976,
2.74926261
],
[
-3.47525683,
-2.6430637,
2.34082298
],
[
-0.36250827,
-1.81597619,
3.08091358
],
[
-1.52439669,
-3.76851086,
2.80748855
],
[
0.51201018,
-2.16511406,
3.60045739
],
[
0.42489174,
0.40817339,
2.90021312
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1636"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6105/MD_1225241432668764488776105.json
| null |
{"dihedrals": [244.36, 43.05, 96.87], "hash": "12252414326687644887761058272344475245398253920407038340492359992186482902733888925262762743779664849822127468574865348122110572324376649826350439655475565", "id": "MD_1225241432668764488776105"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1025315156411928515162306
|
1025315156411928515162306193552572922912018723072272320417576662381994742159564762850800642901658424562458418712710942839442078971691750468975667818567421
| 2025-04-16T21:37:17
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.479525
|
[
[
-1.17166026,
-0.21684285,
-2.82124979
],
[
2.44708089,
2.48493064,
0.26919428
],
[
5.12418096,
1.12472917,
-1.90574928
],
[
-0.88017195,
0.57635409,
0.92807495
],
[
1.32226406,
-2.46387478,
0.67189618
],
[
1.05220792,
-2.13881468,
1.74658975
],
[
-3.76326964,
-1.03502836,
3.53748031
],
[
-1.39041292,
2.18541546,
-3.27292523
],
[
1.21149285,
0.82175597,
-0.62257165
],
[
-0.10936504,
0.74052421,
-2.05013861
],
[
-2.30419133,
-0.74103005,
4.41093624
],
[
0.04883043,
-1.32493095,
0.41185027
],
[
-1.10554783,
-0.99947305,
0.35411432
],
[
-1.32512546,
1.53463383,
0.99081886
],
[
1.51848423,
2.83149171,
-1.72784621
],
[
0.04532665,
-2.0750432,
-3.16061665
],
[
-0.14502561,
-0.42247369,
-0.11787296
],
[
0.10153934,
-2.08267136,
4.09029529
],
[
3.48299532,
-2.01359206,
1.64491095
],
[
-0.90003998,
5.61103681,
1.48810983
],
[
-0.70600224,
-0.95987009,
-2.215461
],
[
-0.37412115,
-3.94314888,
-4.53323064
],
[
-0.12696996,
0.74929311,
-0.93016023
],
[
-3.36028478,
1.11127529,
-0.39796536
],
[
1.12148876,
-0.02012473,
2.03930733
],
[
0.8208478,
0.93095137,
0.83855993
],
[
-0.63455106,
-0.26547293,
0.3336491
]
] |
[] | null | null | null | null | null | null | 6.019848
| 3.08852
| null |
CO_8572387123235416203553857
|
8572387123235416203553857947237712783490490352104021146953105898073942363111316159595600695248820706596644541806925833768586993978849286822086513088602384
|
8169384796531202968668577184972441108231128188787761342811319106452303424562577597749938649707732666195036103794792050637965952895766669905253253764300861
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.30101856,
1.85256275,
-0.93430086
],
[
-2.45744787,
0.78358423,
-0.66131154
],
[
-3.20002717,
2.68671066,
-2.05607308
],
[
-4.20956788,
1.7958578,
-0.3938897
],
[
-1.13197524,
0.97614057,
-1.26746877
],
[
-2.67158882,
0.42069191,
0.64754185
],
[
0.0425966,
0.16062982,
-1.06053232
],
[
-0.86405061,
1.88480878,
-2.17316838
],
[
0.84253052,
0.45063315,
-1.54301765
],
[
0.17605867,
-0.20394302,
-0.06680116
],
[
-1.82981091,
2.67417348,
-2.74935622
],
[
-1.5692379,
3.54193069,
-3.41449343
],
[
-3.61537989,
3.68891078,
-2.25699446
],
[
-2.93312917,
-0.96561185,
1.08357843
],
[
-2.18592244,
-1.59814175,
2.24098849
],
[
-2.76591123,
-1.57920537,
0.29744991
],
[
-3.99449863,
-0.90806028,
1.33905527
],
[
-1.48367279,
-2.8176064,
2.07861093
],
[
-1.79939353,
-0.63098092,
3.14605884
],
[
-0.85097513,
-3.47737988,
3.1989121
],
[
-1.5277058,
-3.38800117,
1.21835193
],
[
-0.56276398,
-2.41995047,
4.29974383
],
[
-0.54630961,
-4.51938817,
3.42117653
],
[
-0.75888973,
-1.09702876,
4.07805571
],
[
0.08855469,
-2.86400811,
4.97679298
],
[
-0.43010521,
-0.40231591,
4.79825491
],
[
-1.91405075,
0.43620701,
2.9483679
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1584"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4711/MD_9467544938844444708174711.json
| null |
{"dihedrals": [262.55, 131.32, 28.74], "hash": "9467544938844444708174711214286680149450468197153935835937316770663432075120164832627109465095209044601683375375520128387777275856531329701871416726257291", "id": "MD_9467544938844444708174711"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1025412576781162776685215
|
10254125767811627766852158982412276447079171057145353071862586455970043601365803303343996632844227414471373815812615100753222817236296877215777676515845293
| 2025-04-17T17:56:16
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.210332
|
[
[
2.34003671,
-1.71930276,
-1.27813905
],
[
-3.61603397,
1.95155524,
-2.65119247
],
[
-5.42714445,
2.25413855,
-2.84988472
],
[
-0.04760532,
-0.13994487,
2.58679761
],
[
0.6026947,
0.27695283,
2.64498967
],
[
1.63146011,
-0.5240927,
-0.59003444
],
[
-1.89510782,
-1.01151484,
-4.63066499
],
[
-0.49284167,
0.83704282,
1.29708009
],
[
2.73387111,
0.12323231,
2.22826296
],
[
-1.01630698,
0.84563001,
0.62954216
],
[
1.80175267,
-1.12394171,
1.48965727
],
[
1.09989354,
-1.2593761,
0.56464247
],
[
1.26594329,
0.42059818,
-0.18603141
],
[
-1.23057732,
-5.7593078,
-1.69891795
],
[
1.90696998,
2.74147326,
0.52500089
],
[
1.03158083,
3.69445353,
2.58215843
],
[
0.97245038,
0.04749865,
0.08095949
],
[
0.75392607,
-4.539256,
2.94366581
],
[
1.057681,
-1.8894958,
2.06348405
],
[
-2.36010807,
3.35917398,
-3.30144964
],
[
-1.22153854,
0.30196041,
-1.42022606
],
[
1.28739772,
-2.33617123,
3.3789807
],
[
0.85492739,
0.42884804,
0.40965778
],
[
1.00359589,
1.67740511,
-3.2353592
],
[
-0.16524207,
0.59163637,
-0.91202571
],
[
-1.56752926,
0.95937271,
0.23153459
],
[
-1.30414591,
-0.2085682,
-0.90248833
]
] |
[] | null | null | null | null | null | null | 6.531223
| 3.094648
| null |
CO_7433177348017870001106470
|
7433177348017870001106470907853620257481563425030455781603200713960211440940247663243348338386664342641354234525772365337519539488832707277578774702960342
|
10164067121617141669594888320959625444043674980708850346606260654363620898278201184601169317628524011136540413150812620712284824175838276712801894976018947
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.44054395,
2.39750623,
-0.42299973
],
[
-2.59217432,
2.00592406,
-1.44022081
],
[
-4.61942645,
2.9580793,
-0.7051859
],
[
-3.11685899,
1.96599142,
0.46217597
],
[
-3.07773339,
2.18147981,
-2.80246246
],
[
-1.45723553,
1.37649193,
-1.3590462
],
[
-2.25849127,
1.79829392,
-3.81859599
],
[
-4.22557724,
2.79199185,
-3.12429367
],
[
-2.96762894,
1.73700776,
-4.68868287
],
[
-1.59346244,
1.00280661,
-3.79226852
],
[
-5.00718325,
3.27274997,
-2.10788956
],
[
-5.89655854,
3.92102779,
-2.40030755
],
[
-5.4853792,
3.01232901,
0.00448459
],
[
-0.83727544,
1.01520695,
-0.18166081
],
[
-1.47285486,
-0.20091938,
0.60153867
],
[
-0.434398,
1.72822882,
0.38607514
],
[
-0.00928292,
0.47003477,
-0.60995082
],
[
-2.52622706,
-0.89305687,
0.12068016
],
[
-0.65339346,
-0.62262443,
1.68423567
],
[
-2.70302299,
-2.25837798,
0.76437028
],
[
-3.02308946,
-0.55855583,
-0.72977694
],
[
-1.90433413,
-2.64281687,
1.7598
],
[
-3.54536886,
-2.88996809,
0.39042449
],
[
-0.84919547,
-1.88783579,
2.33969932
],
[
-2.04511124,
-3.6277469,
2.2757189
],
[
0.03694758,
-2.41454139,
2.8137005
],
[
0.2743563,
-0.07175714,
2.04209504
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1726"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5433/MD_7972938924936922542625433.json
| null |
{"dihedrals": [184.31, 74.05, 171.13], "hash": "7972938924936922542625433535267942793366024743349327389949363804233811993641161595400803099856775448219316062429299504294057164730542804022639841527765224", "id": "MD_7972938924936922542625433"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4513209748347180501419584
|
4513209748347180501419584636658598763169136785591712233975929598626116082580115572363235319780156149632627297999201785570908227810613439027742538154610026
| 2025-04-16T21:56:50
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.102255
|
[
[
-3.74036684,
6.21537148,
-3.03567703
],
[
1.31652111,
-2.32743958,
1.71498959
],
[
4.06929113,
1.09038712,
3.04478327
],
[
0.81233279,
-1.34175229,
0.58126279
],
[
-2.23486971,
-2.65842663,
-3.42259014
],
[
-1.16143297,
-1.21261037,
1.02915913
],
[
1.58209666,
0.66925588,
2.28424662
],
[
0.35627877,
-1.41192152,
-0.45050218
],
[
-0.04008657,
-0.68240897,
-0.40431978
],
[
0.01805715,
0.56837448,
-0.26857113
],
[
-0.04099612,
0.26551533,
1.55184578
],
[
-0.23022569,
-0.04650505,
0.12779523
],
[
0.0334496,
-0.29872656,
-0.43640985
],
[
2.53995437,
-1.3494805,
-2.6640488
],
[
0.39833842,
1.84687804,
-1.18670922
],
[
-1.92366666,
1.71147035,
1.86950789
],
[
-2.07933364,
-0.62303936,
-0.58306765
],
[
-2.01827465,
3.80487077,
1.63032738
],
[
1.4653811,
0.42548255,
0.49688945
],
[
3.70286205,
-4.56426338,
-3.16803707
],
[
1.72131347,
-0.49968006,
-1.42463159
],
[
-0.64969804,
2.66167772,
0.69758477
],
[
-0.22050058,
-0.11631114,
0.13886161
],
[
-4.17590315,
-2.67557234,
2.9494466
],
[
0.47701899,
0.82176314,
-0.23818951
],
[
0.67182176,
-0.09770969,
-0.99449972
],
[
-0.64936275,
-0.17519942,
0.16055358
]
] |
[] | null | null | null | null | null | null | 7.86362
| 2.646287
| null |
CO_1149810951119016639554142
|
11498109511190166395541428467375136165140908917335471748701014202278789472402655446891668679077183566403852265366638497764548435875564543628583932464648501
|
3474465822329522087601451012664196490169803592255249427809044532189350546863704224389078611856607227719379053344410776919714020471664244157878191386614207
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.53302483,
-0.19519769,
-0.38822768
],
[
-2.00580521,
1.09138236,
0.02979747
],
[
-3.75131584,
-0.01894701,
-1.41338265
],
[
-2.13810551,
-1.14138128,
-0.20106489
],
[
-2.62795343,
2.38366364,
-0.20074342
],
[
-0.74817677,
1.22831298,
0.7602207
],
[
-2.24571419,
3.54317149,
0.33687081
],
[
-3.57235984,
2.44831599,
-1.15892067
],
[
-2.85431773,
4.35859836,
0.37081509
],
[
-1.70977626,
3.36755152,
1.18639201
],
[
-3.98933238,
1.29435461,
-1.81229938
],
[
-4.63773317,
1.49918954,
-2.6617243
],
[
-4.30308569,
-0.87417565,
-1.75515053
],
[
-0.48876466,
0.49705885,
2.0518924
],
[
-0.55643401,
-1.07653919,
1.99268433
],
[
-1.18375311,
0.65644268,
2.7909549
],
[
0.58004588,
0.86370266,
2.353879
],
[
-1.48699181,
-1.78990983,
2.75871986
],
[
0.27535607,
-1.70819156,
1.07140818
],
[
-1.70832247,
-3.09399801,
2.61884194
],
[
-2.2378311,
-1.25762364,
3.48579061
],
[
-0.70299088,
-3.84431453,
1.74860574
],
[
-2.46167871,
-3.64792223,
3.1523015
],
[
0.35473265,
-3.08475361,
1.01199988
],
[
-0.81750048,
-4.95008492,
1.73643272
],
[
1.1362145,
-3.68669368,
0.61969978
],
[
1.0515953,
-1.11363099,
0.55130586
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1531"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0382/MD_1028236922501008775770382.json
| null |
{"dihedrals": [124.58, 59.44, 56.13], "hash": "10282369225010087757703821863758383524722613146384939573998762779683850167998264901884347870180838658253764865478236013362880892640446946374762381128304290", "id": "MD_1028236922501008775770382"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1068719303120930844606315
|
10687193031209308446063152841835892284697254810813211418271593706937987210705675970124315416164532521541998658714232472410876229556425659633837112446038173
| 2025-04-16T18:54:58
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.277577
|
[
[
-0.27260261,
-5.91707379,
-5.89294629
],
[
0.80100069,
2.542324,
0.73783451
],
[
1.93880831,
5.96387028,
3.10358424
],
[
-0.9066827,
-0.46460769,
0.20053126
],
[
-3.41469124,
-4.33293451,
-3.75851186
],
[
1.59565794,
0.13510374,
0.00889909
],
[
-0.09444454,
0.29957079,
3.30186186
],
[
1.208319,
3.20365105,
2.0671202
],
[
0.33310901,
0.62305704,
-0.39262435
],
[
0.10177793,
-0.31642113,
-0.18093779
],
[
0.41888427,
-1.9882122,
-3.45169562
],
[
0.1570187,
0.78307055,
0.55403048
],
[
-1.18225915,
-0.64678566,
2.56893051
],
[
1.71138411,
0.18254663,
1.89651275
],
[
-0.95553293,
-1.00460674,
1.38762245
],
[
1.6308774,
-0.36135647,
-1.06171899
],
[
-1.6879372,
-0.33216628,
0.495776
],
[
1.45126471,
3.63838814,
0.63902925
],
[
3.72349415,
3.26963522,
-1.37304226
],
[
-5.55104944,
-2.02971303,
-0.60026432
],
[
-0.37479699,
-0.96203061,
-0.17133123
],
[
1.93884391,
1.08068257,
1.09136937
],
[
0.66682976,
0.34001342,
-0.21554305
],
[
-2.35178023,
-2.56515597,
-3.22712275
],
[
-0.42521802,
-1.18281496,
-0.51304785
],
[
1.34903504,
1.52635443,
2.8611548
],
[
-1.8093099,
-1.48438882,
-0.07547041
]
] |
[] | null | null | null | null | null | null | 8.355411
| 3.08945
| null |
CO_1216124886004171194165294
|
12161248860041711941652946741756080002771767420163142653067748959624870950378411417347237796820312883825033781672065874911514812879686114417217842983288753
|
5319433877977825905833835707378164394419721211205794683627042765300523901431372016271598521315107986874598083610703923602510558612178141541419962736450007
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.68428532,
1.39220551,
1.83348544
],
[
-1.25792719,
1.44893566,
0.48612647
],
[
-1.59565055,
2.3661358,
2.66350928
],
[
-2.03117545,
0.42559131,
2.13725181
],
[
-0.41853931,
2.65742838,
0.21334353
],
[
-1.67410957,
0.53451062,
-0.46446885
],
[
-0.02212634,
2.75445602,
-1.17634662
],
[
-0.37511215,
3.5848283,
1.08659251
],
[
0.6488015,
3.43680196,
-1.43187051
],
[
-0.49167245,
2.20143333,
-1.8591751
],
[
-0.92909641,
3.53536908,
2.33741719
],
[
-0.85381709,
4.39442085,
2.95329533
],
[
-1.95060197,
2.35472887,
3.62348524
],
[
-2.65404491,
0.9454483,
-1.4461716
],
[
-3.5101151,
-0.23488981,
-1.68418901
],
[
-2.33835389,
1.33631922,
-2.39512803
],
[
-3.00173154,
1.90181296,
-1.05557038
],
[
-4.82920492,
0.09699581,
-1.75205205
],
[
-3.14055007,
-1.61938963,
-1.7444802
],
[
-5.68988536,
-0.83276989,
-2.09518129
],
[
-5.07054301,
1.16945497,
-1.56992653
],
[
-5.36320183,
-2.10649928,
-2.48894014
],
[
-6.78500875,
-0.64225374,
-2.06903555
],
[
-4.010312,
-2.49653064,
-2.3494505
],
[
-6.15878388,
-2.67216227,
-2.8908299
],
[
-3.92966064,
-3.41495377,
-3.12657472
],
[
-1.98915288,
-1.59575726,
-1.67987566
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1034"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8482/MD_1168014809301755579008482.json
| null |
{"dihedrals": [290.61, 216.08, 322.48], "hash": "11680148093017555790084828386312495488270058849549190485961581644445579382015311253626618534379183750708745614559409763461213483516813336894440145662719724", "id": "MD_1168014809301755579008482"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4499884009036242408842225
|
4499884009036242408842225075555161096854097753664457699352569813935731033138440139486422948319792350826576563335376510053843193118287992789190074698817608
| 2025-04-16T19:02:16
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.237115
|
[
[
-4.00848216,
-2.35804047,
-1.4623063
],
[
3.50777647,
2.28931093,
2.82810626
],
[
-2.26966552,
2.64414178,
1.82250989
],
[
1.02034552,
0.12746681,
-0.46202062
],
[
-3.80393435,
0.7513906,
-1.35117813
],
[
0.64725159,
1.20519463,
-0.74060846
],
[
1.21770976,
-4.09849422,
0.99817356
],
[
1.97406232,
1.23343227,
0.87490975
],
[
0.99111512,
2.57571567,
-0.24383645
],
[
-1.91033758,
-0.05998943,
-0.69230809
],
[
3.46027761,
-4.59583785,
-3.47575782
],
[
-2.51182344,
2.4246973,
1.71421743
],
[
0.90186448,
0.63878278,
-0.16611332
],
[
2.93396253,
-1.08474839,
0.43474954
],
[
-0.74987423,
0.96820232,
-0.20317308
],
[
-0.62940128,
-1.42128779,
0.36080753
],
[
-1.09887092,
-0.14500539,
0.90663122
],
[
1.28247821,
0.08918829,
-2.41700406
],
[
0.43783024,
-1.13741162,
1.73861524
],
[
1.01390453,
1.34820068,
-1.8788183
],
[
0.33671117,
0.18829755,
1.01240072
],
[
-0.16706005,
-1.23453105,
-0.37551601
],
[
-0.05976996,
-0.24520427,
1.39175078
],
[
-1.59553444,
-1.00722855,
-0.69874283
],
[
-0.91556065,
0.2462146,
-1.49796552
],
[
0.28644757,
0.0929351,
2.09883404
],
[
-0.29142255,
0.56460773,
-0.51635697
]
] |
[] | null | null | null | null | null | null | 6.72132
| 2.570207
| null |
CO_7436498099243659435642464
|
743649809924365943564246471963504466564836528123154294935864675035567393233404583413525959291112543703832130654465243014315353627631373079618340136885396
|
6655332317623457914160523820913032565621173852887776468664235257169518309242006745112060045869370047288132251432624294238494273348926441269623880144239738
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.8019816,
1.46360118,
-0.94886735
],
[
-0.9304424,
0.91970089,
-0.11580233
],
[
-2.80995456,
2.24960502,
-0.44795019
],
[
-2.20627925,
0.85217264,
-1.76485074
],
[
-0.55675338,
1.76490113,
1.05525263
],
[
-0.09182492,
-0.04857683,
-0.45394891
],
[
0.71050516,
1.6561791,
1.56298885
],
[
-1.52737878,
2.58645689,
1.49135175
],
[
0.78526244,
0.57761576,
1.67479363
],
[
1.26954619,
2.14820468,
2.29114625
],
[
-2.64905584,
2.88572653,
0.80805949
],
[
-3.2326782,
3.64112,
1.11744699
],
[
-3.81303732,
2.24089829,
-0.92533946
],
[
-0.37146555,
-1.39762888,
-0.27059912
],
[
-1.57251683,
-1.84673739,
0.52549164
],
[
0.60588523,
-1.5945864,
0.22013507
],
[
-0.20929547,
-1.84976876,
-1.29018939
],
[
-1.88837193,
-1.55031246,
1.90040636
],
[
-2.55326284,
-2.41963691,
-0.26956813
],
[
-2.99410856,
-2.09212567,
2.52719245
],
[
-1.22800135,
-0.81740437,
2.31713623
],
[
-3.87431064,
-2.834464,
1.76280723
],
[
-3.28242034,
-1.71302115,
3.47056081
],
[
-3.68394465,
-2.93169648,
0.35503184
],
[
-4.4899306,
-3.42601047,
2.46713422
],
[
-4.3541367,
-3.38824969,
-0.4537002
],
[
-2.29564738,
-2.78756976,
-1.2531035
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1462"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8539/MD_9975539654338873823968539.json
| null |
{"dihedrals": [109.36, 350.48, 109.91], "hash": "9975539654338873823968539723146141917520794067762025410483592533236253427431509799601077554490260243537084133177081619980462709086058989462338569641847025", "id": "MD_9975539654338873823968539"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4505133175654557595413219
|
4505133175654557595413219785332771100688553235784414493194711485969965701398324659650574463489358882017618707319315157052425884348396714137839011653435341
| 2025-04-16T21:44:51
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.156385
|
[
[
-0.04710818,
-0.89867998,
4.27355247
],
[
-1.35441142,
0.58747249,
-0.22951639
],
[
-2.06376457,
3.51735889,
-4.39751813
],
[
1.2480482,
-1.39257359,
-2.01864876
],
[
0.92958178,
-0.84204736,
-0.94535304
],
[
1.10781275,
-0.73690133,
0.34983937
],
[
-0.8659606,
0.99657949,
1.16249502
],
[
0.11857227,
1.31643247,
0.61443707
],
[
-0.37001691,
0.20911792,
-0.45913879
],
[
-0.02023289,
-0.16292256,
-0.62540422
],
[
0.97500337,
-2.36027773,
2.5277875
],
[
-0.31575574,
0.20256967,
-1.98044989
],
[
1.14834269,
-0.71237661,
0.97960586
],
[
-0.48993458,
0.24514992,
0.61511627
],
[
-0.3689397,
2.82401528,
-0.7193022
],
[
-1.65679082,
-1.49279024,
-0.19272953
],
[
1.4055873,
-0.25604152,
1.32369382
],
[
0.12395404,
-0.26800806,
-4.04023522
],
[
0.02876704,
-0.21395427,
-6.3577478
],
[
-1.97071626,
1.642951,
2.40333459
],
[
-0.21559882,
0.56998022,
0.39474543
],
[
5.84978487,
-2.46568531,
1.06782073
],
[
-0.29067586,
0.34709052,
-0.91852007
],
[
-1.91895492,
-1.11149051,
4.78590685
],
[
-1.25339542,
-1.11203642,
-0.42708384
],
[
0.8530455,
0.27169591,
-0.06265353
],
[
-0.5862431,
1.29537169,
2.87596646
]
] |
[] | null | null | null | null | null | null | 6.437377
| 2.610964
| null |
CO_8936887689298714689960758
|
8936887689298714689960758143226496567274460715189773620960379226249303416020953941045209237404750419091852001698550384653514203993853765559857577413336948
|
7081696777753898972614341435807040200129500326633958821464148219181940344619267896850111394631639556062700198448095187023961016669081783313942557510586521
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.13603781,
1.49979397,
-1.27495896
],
[
-1.3226458,
0.41080754,
-0.87250062
],
[
-2.17202726,
1.70541587,
-2.58769951
],
[
-2.73302517,
2.145338,
-0.49417677
],
[
-0.6147306,
-0.33288383,
-1.84321422
],
[
-1.37254394,
-0.09764315,
0.37655358
],
[
0.29455319,
-1.34558438,
-1.48521169
],
[
-0.68882891,
-0.06463328,
-3.16220904
],
[
0.40497482,
-1.61688741,
-0.51052972
],
[
0.56356014,
-2.02912028,
-2.15671485
],
[
-1.41300018,
1.03455294,
-3.5164955
],
[
-1.21646657,
1.44060245,
-4.45614558
],
[
-2.86859486,
2.48619191,
-3.05118615
],
[
-2.21715436,
0.5200341,
1.28386541
],
[
-2.38902309,
-0.3336358,
2.58309146
],
[
-3.11212379,
0.85753074,
0.78438344
],
[
-1.94963587,
1.58698753,
1.39597887
],
[
-3.35782936,
0.16686005,
3.47301064
],
[
-1.47855608,
-1.34169843,
2.95984645
],
[
-3.39174048,
-0.25090657,
4.75474189
],
[
-4.10821425,
0.77713544,
2.98885033
],
[
-2.43375684,
-1.05113211,
5.15784079
],
[
-4.00102525,
0.12779292,
5.59003391
],
[
-1.49341274,
-1.69912738,
4.21824016
],
[
-2.00604946,
-0.944738,
6.1889953
],
[
-1.06864954,
-2.61912377,
4.61051434
],
[
-0.98850277,
-1.88835203,
1.99862941
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1686"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4035/MD_9896121291102728625694035.json
| null |
{"dihedrals": [188.96, 168.62, 19.54], "hash": "9896121291102728625694035739418843785303449692705115750773893405536994236448886691135253827558047160583107092521600789718534674585955769629914025357934581", "id": "MD_9896121291102728625694035"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4522703650846599456658505
|
4522703650846599456658505447938089198995996532238848342394249166295130567860314380909184044460858232598657539654597540009635076521804121315515948406532704
| 2025-04-16T15:23:12
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.660173
|
[
[
-0.82248809,
-1.10244757,
1.66411692
],
[
1.81605329,
1.35277085,
3.29641488
],
[
-2.33486538,
3.02291247,
1.94325056
],
[
0.37712336,
-1.11066386,
0.21245099
],
[
2.1332935,
-1.18311412,
-3.30162437
],
[
-5.267078,
1.65103221,
-0.15103602
],
[
-0.46165663,
0.94085243,
-3.33490544
],
[
-1.0477286,
0.11673701,
-1.85038046
],
[
-0.15424014,
-2.7030809,
3.60888368
],
[
-0.18255895,
0.1526624,
-0.64154874
],
[
2.04163136,
0.19772005,
3.0714745
],
[
-0.65351047,
0.17950051,
-0.70537412
],
[
0.81398448,
-0.61178361,
-2.44424777
],
[
1.17035322,
-0.04569789,
-0.357991
],
[
-4.98836388,
-0.77609764,
-1.15587484
],
[
2.64491953,
-1.30130872,
-0.26204948
],
[
1.41072019,
0.61988468,
-0.39045227
],
[
3.12165254,
-0.84313088,
0.50420763
],
[
4.4064622,
-0.56700637,
2.55298276
],
[
-1.85524399,
1.14575218,
0.19768214
],
[
-0.94090496,
0.58319694,
-0.04141032
],
[
2.62119089,
-1.6337777,
2.21929737
],
[
1.7976032,
-0.62491119,
-0.18940357
],
[
-6.19770162,
-1.84315551,
-3.90815155
],
[
-0.55943803,
2.04863103,
-0.5236525
],
[
0.34432711,
0.40928021,
0.46660161
],
[
0.76646386,
1.92524298,
-0.4792606
]
] |
[] | null | null | null | null | null | null | 7.555288
| 2.975741
| null |
CO_6417441402612294379904751
|
6417441402612294379904751921031888514649506930439483438165185291550351262223533140013219121622580080473218455540980639053244011627246144046343869418576506
|
3989258187508223845904048458358617791839901821153594897548153704988685638650100611230266263290643865771803086907453677110301084706115095325824502535742920
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.05232723,
1.41303772,
-2.96486858
],
[
-0.37669443,
1.69154797,
-1.67666033
],
[
0.11487385,
2.33323188,
-3.96980293
],
[
0.33195799,
0.41700693,
-3.19834055
],
[
-0.58233156,
3.12009326,
-1.23746369
],
[
-0.06007979,
0.76538325,
-0.60231081
],
[
-0.39785757,
3.67872132,
0.01034717
],
[
-0.50893178,
3.9757763,
-2.25593377
],
[
-0.45008058,
3.16184646,
0.78525845
],
[
-0.3534104,
4.67206135,
0.15177428
],
[
-0.35481328,
3.59980547,
-3.6066581
],
[
-0.09937681,
4.47655503,
-4.18119256
],
[
0.44836944,
2.12493917,
-4.91449758
],
[
-1.52761442,
0.57130193,
0.1739126
],
[
-1.50025632,
-0.88071847,
0.52652871
],
[
-2.53955765,
0.98876255,
-0.30283832
],
[
-1.65761844,
1.0503876,
1.16656234
],
[
-2.74529039,
-1.58273935,
0.337837
],
[
-0.57022632,
-1.55791786,
1.23711167
],
[
-2.85721046,
-2.90529195,
0.8365429
],
[
-3.44088796,
-1.23591956,
-0.39139884
],
[
-1.8183319,
-3.51127676,
1.53050201
],
[
-3.9427646,
-3.24589149,
0.79749646
],
[
-0.54769592,
-2.79063252,
1.88167028
],
[
-1.83582432,
-4.62879384,
1.85392641
],
[
0.30076376,
-3.36909883,
2.20259004
],
[
0.4209737,
-1.21617533,
1.42562892
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_39"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2869/MD_9248640587362190179722869.json
| null |
{"dihedrals": [74.31, 141.98, 55.79], "hash": "9248640587362190179722869447526803578077676553220598459988383738160527929266402635984185603702935061099161618496001014672205168286624511661220165039900809", "id": "MD_9248640587362190179722869"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4955465392685859089753128
|
4955465392685859089753128433767084810754659340816076536577559335435330655182986169835044326558435750208349325212273178312453335338192067177200495854785110
| 2025-04-16T18:33:43
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.010683
|
[
[
-0.00783617,
-2.41792412,
-1.87233749
],
[
-1.32478005,
-1.61672577,
0.66424069
],
[
2.47390732,
-0.49248095,
0.61056301
],
[
-0.90612602,
1.07415747,
-0.27704046
],
[
1.24636107,
-2.23505492,
-0.48827928
],
[
0.14678148,
0.63160891,
2.75042328
],
[
-1.5366936,
3.5619174,
-0.22043342
],
[
0.33561029,
0.96699685,
0.19123591
],
[
-0.64827399,
-0.43461721,
-0.44203453
],
[
1.07581221,
-0.65831523,
-0.11103289
],
[
-0.84639785,
-1.05803206,
-0.04256039
],
[
-0.72192018,
-0.52076453,
-0.67682673
],
[
-0.7489989,
2.00268062,
0.48789526
],
[
0.41923865,
4.48055269,
-1.40413112
],
[
-1.96114247,
5.65655407,
5.34784559
],
[
-0.07571686,
0.10995222,
1.94450003
],
[
1.01183818,
-1.88679862,
-2.41986251
],
[
-2.36666534,
-4.14055482,
3.83318246
],
[
2.70252595,
-5.2037706,
-6.62725881
],
[
-0.6292012,
-1.43364242,
-0.28503912
],
[
0.42102934,
-0.16673509,
-1.34870855
],
[
0.17013395,
4.96722521,
2.00582681
],
[
0.29131478,
0.73966114,
-0.79510313
],
[
0.08255418,
-0.00668847,
1.55774472
],
[
-0.39684417,
-2.34166436,
-0.15537101
],
[
0.91902265,
-0.15740613,
-1.07211113
],
[
0.87446677,
0.57986869,
-1.15532719
]
] |
[] | null | null | null | null | null | null | 8.848923
| 2.806516
| null |
CO_7698124221579146074982766
|
769812422157914607498276655836426538787177367762576298583048437008361521817539780132238582420495081832412743393758814650907788015124774389502851965680802
|
2408320739608685409629119039035032826203202844928094073422790867285552240947146207185919838733828295860204227125358076452343923037675516572312925118219747
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.34002964,
3.78868196,
-0.21031955
],
[
-1.83366691,
2.51504358,
-0.53045408
],
[
-1.89587707,
4.51940656,
0.84268857
],
[
-3.0811258,
4.04954868,
-0.92559362
],
[
-1.00497605,
1.96593874,
0.48607568
],
[
-2.40074123,
1.73423998,
-1.63765905
],
[
-0.63037975,
0.52779406,
0.56588777
],
[
-0.42020844,
2.73896158,
1.40212342
],
[
0.39035796,
0.4613856,
0.61495284
],
[
-1.16739352,
0.10569893,
-0.18999916
],
[
-0.75975491,
4.03606885,
1.53899865
],
[
-0.16648997,
4.63151359,
2.27912604
],
[
-2.2633406,
5.47419073,
0.99517
],
[
-3.73965256,
1.05058064,
-1.34646685
],
[
-3.66199498,
-0.41674151,
-1.35298759
],
[
-4.22252281,
1.29766515,
-2.36817962
],
[
-4.23937731,
1.64080624,
-0.40413482
],
[
-4.20775779,
-1.02233295,
-0.29302427
],
[
-2.88908498,
-1.04101746,
-2.12973642
],
[
-4.20216421,
-2.4323642,
-0.28033864
],
[
-4.62405832,
-0.5277098,
0.63040227
],
[
-3.78465424,
-3.19944404,
-1.45096518
],
[
-4.59228867,
-3.00755326,
0.60105776
],
[
-3.11830051,
-2.42501811,
-2.39035358
],
[
-3.8753971,
-4.2216237,
-1.52198826
],
[
-2.79210729,
-2.93091239,
-3.25840684
],
[
-2.30608621,
-0.47634676,
-2.79815702
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1066"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9280/MD_1429871812963687313239280.json
| null |
{"dihedrals": [86.94, 245.6, 325.76], "hash": "1429871812963687313239280750872049382309183791034749498884686403359321683506927059348464782009754017791629565241431524286662312372498607524178385579235758", "id": "MD_1429871812963687313239280"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4794768911463567820301491
|
479476891146356782030149183137742420446563401970077770813690458637801295149884335464821260467787082609162117389864480198350407971199952276870027317522392
| 2025-04-16T16:03:51
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.398421
|
[
[
-2.10034848,
-0.90470012,
-0.43338512
],
[
1.11839457,
2.17978492,
-1.73505393
],
[
-0.86902954,
0.43393398,
2.34441332
],
[
2.25270772,
0.74364691,
-0.11188167
],
[
-0.80947254,
0.99471467,
3.08556116
],
[
-0.57815559,
-0.46361036,
2.36426644
],
[
-3.5346032,
-1.7680285,
0.27294132
],
[
-0.04833487,
0.34447944,
-3.52377816
],
[
1.10961659,
0.3156808,
0.02133927
],
[
1.36102004,
-0.48575134,
-2.2675457
],
[
-0.23360759,
-1.22460175,
3.45458002
],
[
2.2185912,
0.45242873,
-2.67587783
],
[
0.38800242,
-0.14268547,
-0.03910073
],
[
2.34253883,
1.65075864,
-1.11439718
],
[
-0.3526585,
2.99139826,
-0.52618659
],
[
-0.81152504,
-2.35118458,
-0.69923819
],
[
-0.92697687,
0.03066889,
1.01840191
],
[
-2.97115793,
-1.25949175,
-3.39284137
],
[
-2.81443068,
-1.61711632,
-2.41853444
],
[
2.75785105,
-2.7850598,
-1.25620547
],
[
0.60806868,
-0.16913079,
2.22786642
],
[
2.64174186,
-1.25732676,
1.59617844
],
[
-1.3313817,
1.67801244,
0.10824745
],
[
2.8784167,
3.62023813,
5.98015809
],
[
-1.41929739,
0.40833121,
-0.96481286
],
[
-1.18260094,
-1.28201046,
-1.74085827
],
[
0.3066312,
-0.13337902,
0.42574367
]
] |
[] | null | null | null | null | null | null | 7.560006
| 2.891207
| null |
CO_9983163848142761697420660
|
9983163848142761697420660966145892737609337130838760921413808763343892178433403767276578329697464525129941376174862347775327055519892275385955523943769530
|
11494997886678773714818248379886127116331021378490361427431904618407932617535768082005562343524095736261637443703034391715541250092779620681248642613527222
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.07530625,
0.23413802,
-1.67267456
],
[
-2.58199736,
0.53064866,
-0.41251053
],
[
-2.30851329,
0.39376702,
-2.87930548
],
[
-4.19635987,
-0.118264,
-1.69519592
],
[
-1.26823087,
1.13820709,
-0.35296838
],
[
-3.41479203,
0.70787287,
0.62341511
],
[
-0.80639543,
1.89804052,
0.77791447
],
[
-0.48065342,
1.11635834,
-1.36945659
],
[
0.13469327,
2.1835016,
0.74886083
],
[
-1.36876257,
1.98074755,
1.68464153
],
[
-1.0452005,
0.87178664,
-2.62934695
],
[
-0.32661323,
0.83049783,
-3.34081797
],
[
-2.78752119,
0.27885631,
-3.84701367
],
[
-3.61605719,
-0.56383901,
1.37289679
],
[
-2.35654414,
-1.01016106,
2.11992215
],
[
-3.75526414,
-1.13661296,
0.51003596
],
[
-4.50912989,
-0.41762765,
1.91593464
],
[
-1.40392258,
-1.74842311,
1.43189893
],
[
-1.91145417,
-0.29113212,
3.27491783
],
[
-0.38165541,
-2.35086343,
2.09300256
],
[
-1.65341527,
-1.93792074,
0.30547219
],
[
-0.1164735,
-1.91372929,
3.34115897
],
[
0.29810246,
-3.1971383,
1.69263495
],
[
-0.83075417,
-0.86601899,
3.80696754
],
[
0.7744253,
-2.28923283,
3.95036596
],
[
-0.3506388,
-0.3208513,
4.74923646
],
[
-2.51134767,
0.54506582,
3.62989451
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1599"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0256/MD_7148221566846483718130256.json
| null |
{"dihedrals": [249.41, 68.89, 71.17], "hash": "7148221566846483718130256295189709756219782996667340112595610091600114692216037989528747163463658662932245598741129149567533473803993674731993812785024297", "id": "MD_7148221566846483718130256"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4795331638027120140863750
|
4795331638027120140863750627275580344320931998310216125061588997277392873960514342697977809224339567175446797791494575918028782280679342441294217568270579
| 2025-04-16T18:08:08
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.062159
|
[
[
-1.10332874,
-0.59483957,
-0.9147615
],
[
2.46995358,
-0.76863617,
0.02609605
],
[
1.52094888,
0.77327779,
1.75248152
],
[
1.37403154,
0.17401944,
1.37265798
],
[
-3.93144207,
2.36937611,
-0.94017768
],
[
0.30666175,
-0.74834973,
-1.11952495
],
[
-1.10743578,
0.73879409,
6.68696005
],
[
2.69594543,
-0.24706383,
2.17630937
],
[
1.77178853,
0.03064675,
-4.24290551
],
[
-1.12539103,
-1.08508496,
-2.47785041
],
[
-2.63920891,
-2.49350222,
-2.94916143
],
[
0.84942225,
0.37244052,
-0.23539178
],
[
-0.54535478,
0.3882036,
-0.38921601
],
[
-0.27390711,
0.11169414,
1.44233196
],
[
4.10331929,
4.04774895,
-2.37723707
],
[
0.41355858,
0.51802795,
0.06488792
],
[
-1.06879907,
1.19573041,
1.59731339
],
[
-5.56886548,
-3.10841535,
-0.64794676
],
[
-0.99190686,
-1.41313862,
0.12933104
],
[
0.99836861,
4.87606125,
-0.16527624
],
[
1.59354067,
-0.69941906,
0.3495112
],
[
-1.34950571,
-0.43147745,
-0.4373369
],
[
-0.2185361,
-3.57615692,
0.46959506
],
[
-0.32395381,
0.87222069,
-1.52927727
],
[
1.85853738,
-0.06163343,
1.30623341
],
[
-0.44862021,
-0.88159655,
0.57708917
],
[
0.74017918,
-0.35892783,
0.4752654
]
] |
[] | null | null | null | null | null | null | 6.818186
| 2.800639
| null |
CO_6612110135034300910408115
|
6612110135034300910408115816558679858519582933853202733680230009323842643181472394649367289054342866203058593468431616726787115054784962936148021933145675
|
8159949011713235715385859203626709183865259307345703083060408645357490018323620305437834909568409955401151653099214426522591352531310717147250092932655802
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.20749245,
1.52880801,
1.20943115
],
[
-0.95466831,
1.06129621,
0.84654759
],
[
-2.41426889,
2.07478935,
2.47263077
],
[
-3.06365254,
1.39572116,
0.46134755
],
[
0.20210048,
1.22321294,
1.75042304
],
[
-0.70971537,
0.57530685,
-0.42670632
],
[
1.51747633,
0.87267565,
1.55297674
],
[
-0.09308972,
2.03596745,
2.77258661
],
[
1.85599113,
0.85843543,
0.68374718
],
[
2.08905284,
1.31717159,
2.36655554
],
[
-1.26062499,
2.41570143,
3.26755847
],
[
-1.44720893,
2.79092619,
4.27812259
],
[
-3.37955692,
2.17763506,
2.94117322
],
[
-0.82126254,
-0.85358581,
-0.71493307
],
[
-2.23973523,
-1.40131011,
-0.3488081
],
[
-0.1469392,
-1.45520006,
-0.08110444
],
[
-0.46803572,
-1.12379877,
-1.79104618
],
[
-2.16635285,
-2.65563975,
0.09000369
],
[
-3.31451361,
-0.69811323,
-0.88238058
],
[
-3.34893337,
-3.48789629,
-0.23859537
],
[
-1.40361004,
-3.03848293,
0.69252224
],
[
-4.44625765,
-2.86123752,
-0.84931456
],
[
-3.19886994,
-4.47889863,
-0.12442395
],
[
-4.45006041,
-1.46299087,
-1.01148083
],
[
-5.38814957,
-3.31981649,
-1.34010572
],
[
-5.20752466,
-0.9139852,
-1.59769358
],
[
-3.34480403,
0.29979818,
-1.33936249
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1368"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2529/MD_8603021275297267026212529.json
| null |
{"dihedrals": [93.85, 56.7, 51.84], "hash": "860302127529726702621252946218686932367994018573493904035534444669052473713844435662196693519397295146123329437690455753445803409977476255444247482759978", "id": "MD_8603021275297267026212529"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1071235431194045058589823
|
10712354311940450585898236066043541534393467746824652845671541974019039286049552244228381836002954899817072163549439796664393342812077599525652969699565688
| 2025-04-16T18:44:29
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.443073
|
[
[
4.55812429,
-3.82831033,
-1.02372721
],
[
2.08601461,
0.23251688,
0.03494093
],
[
-2.91387738,
3.12745239,
-0.860544
],
[
-1.69801471,
0.31099722,
0.78240195
],
[
3.56599576,
-8.60301352,
5.30436011
],
[
-1.67597863,
2.08306348,
0.67430895
],
[
1.31650525,
1.07315282,
-2.61323972
],
[
-4.5216515,
6.27526831,
-3.99194892
],
[
-0.10558288,
-0.44447061,
0.71182549
],
[
-0.75901871,
0.46165227,
0.88514114
],
[
2.54461892,
-2.28432099,
0.75259467
],
[
-2.3960853,
1.74456615,
-0.22646828
],
[
0.16010838,
0.13992568,
0.28911978
],
[
-1.58087617,
1.51651344,
-0.8580948
],
[
-1.17845495,
-2.14591908,
-1.58499978
],
[
-0.11699454,
-0.39740995,
-1.57318053
],
[
1.00151964,
-0.47221144,
0.62915341
],
[
-0.20219829,
2.02701493,
2.14989664
],
[
2.0584715,
3.77497959,
-1.44102436
],
[
2.1070261,
1.386282,
-3.02464416
],
[
0.95876714,
-1.42697402,
2.90423739
],
[
0.35524783,
-0.17223995,
3.83371394
],
[
-0.98160635,
-0.73359459,
0.47506458
],
[
-1.60761197,
-2.51055464,
1.67061264
],
[
-0.62453329,
-0.41611139,
-1.55124682
],
[
-0.14388693,
0.2056315,
-2.90672192
],
[
-0.2060278,
-0.92388614,
0.55846889
]
] |
[] | null | null | null | null | null | null | 10.717481
| 3.182504
| null |
CO_1316348439800119304033639
|
13163484398001193040336397699995083305454264806248824852862812642335905509997076141290436102833441199272345316594400814534000007210012622419629363835227118
|
10808059798636601605944932335118287871158502675144877538651129361623174251792197467390944132487456242724022092258994213448140506723640610886361728941848775
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.390854,
2.20551308,
-0.50631892
],
[
-1.62965588,
1.44100603,
0.60022019
],
[
-2.40274578,
2.90316724,
-1.02468687
],
[
-0.40221931,
2.04004209,
-1.08341493
],
[
-2.75030162,
1.89722121,
1.34291165
],
[
-0.71317273,
0.53848309,
1.18117653
],
[
-2.93446792,
1.06742299,
2.5123759
],
[
-3.57946445,
2.74582564,
1.08275409
],
[
-2.05673402,
0.71268562,
2.83407448
],
[
-3.73041431,
1.1631981,
3.07941784
],
[
-3.45667212,
3.28161125,
-0.18742478
],
[
-3.90757291,
4.14311369,
-0.51815082
],
[
-2.35841913,
3.33076932,
-2.02935809
],
[
0.1554749,
-0.39709361,
0.51053076
],
[
-0.59025224,
-1.69661787,
0.56794492
],
[
1.01908542,
-0.34090138,
1.22769044
],
[
0.23552658,
-0.014509,
-0.5350895
],
[
-1.29650333,
-2.43169776,
-0.48877486
],
[
-0.65495021,
-2.15381916,
1.92009653
],
[
-2.01482596,
-3.60485422,
0.02522862
],
[
-1.52223232,
-1.97627576,
-1.59192111
],
[
-1.85936233,
-4.05671332,
1.29462504
],
[
-2.34286507,
-4.16512494,
-0.83960064
],
[
-1.21089927,
-3.27550582,
2.32395214
],
[
-2.21064097,
-4.94281789,
1.83605101
],
[
-1.20803931,
-3.53917274,
3.48656549
],
[
-0.18789721,
-1.37855832,
2.54939419
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_854"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4571/MD_8294210283434420306164571.json
| null |
{"dihedrals": [155.05, 262.75, 292.0], "hash": "8294210283434420306164571292038234533234977055056893383081493641186199402940401609386661253931660417189844571509650543801204141965922338001992528418642292", "id": "MD_8294210283434420306164571"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1026684993896902847724707
|
10266849938969028477247077858518977301359886113570987530294370129256306617286670000156580978390975427004578906754543435946732084098849083498611764794840891
| 2025-04-16T15:23:03
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.306404
|
[
[
-3.01354226,
-0.33950145,
1.41619293
],
[
-1.20228343,
7.71778406,
6.21037173
],
[
-3.56062829,
1.28675158,
-1.41965037
],
[
1.57215809,
-0.00305233,
0.03532491
],
[
3.55354469,
-8.24010802,
-4.76532932
],
[
-2.13500005,
0.46192556,
-1.24231769
],
[
-1.22772983,
0.38132421,
-0.125343
],
[
3.96495572,
0.61775884,
-0.18307042
],
[
0.70474979,
0.4819286,
-0.09496546
],
[
-0.66192128,
-1.45654629,
-0.38458721
],
[
-2.37887785,
-3.20659657,
-1.73148272
],
[
1.39354934,
1.93805454,
1.68547189
],
[
2.22067674,
0.45236439,
0.65548106
],
[
1.97167549,
-2.50658675,
-2.41980996
],
[
-2.4834203,
-0.35081028,
1.55702183
],
[
-1.94522589,
1.56988749,
-0.04624135
],
[
0.56063064,
0.73093612,
1.77718499
],
[
4.53761747,
-0.49182467,
0.0041573
],
[
1.05102119,
-0.62957366,
-0.77559162
],
[
-0.89047849,
1.029147,
-0.36157377
],
[
-1.35703282,
1.08303935,
-0.70996042
],
[
-0.88426002,
-0.05488001,
-0.71294209
],
[
0.75782593,
0.27164873,
0.55268773
],
[
0.25145895,
0.22480479,
1.74894412
],
[
0.81179503,
-0.93994185,
0.10002734
],
[
0.0206214,
0.31475064,
-0.366008
],
[
-1.63187997,
-0.34268403,
-0.40399244
]
] |
[] | null | null | null | null | null | null | 10.160483
| 2.857657
| null |
CO_3512595570658648450518896
|
3512595570658648450518896483362527116786203065016541941879413090159405434885529743765726051662791709325009725729196892121041012368485142784395293732739471
|
9719819233904613961940457603625739008295406018688669442431470019267251616647500252955748756131187100101496064742230598700812496904280566770824911553883248
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.15827282,
1.61520429,
-0.72253149
],
[
-1.8808555,
1.14862907,
-0.47028298
],
[
-3.96636217,
0.75381514,
-1.43281583
],
[
-3.80330464,
2.36468346,
-0.2078269
],
[
-1.37829531,
0.2495467,
-1.18825718
],
[
-0.97883193,
1.69641155,
0.5069079
],
[
-0.00621915,
-0.05287194,
-1.07288546
],
[
-2.17665191,
-0.62367272,
-1.92242324
],
[
0.20781977,
-0.86226893,
-1.6424909
],
[
0.6223728,
0.76288069,
-0.92568245
],
[
-3.40680726,
-0.30934879,
-2.07744239
],
[
-4.05734866,
-1.08376898,
-2.73658385
],
[
-5.11050858,
0.86692255,
-1.62942492
],
[
-1.39261556,
1.53239299,
1.89591601
],
[
-1.22310755,
0.06511177,
2.25979235
],
[
-2.4095603,
1.64708296,
2.09608327
],
[
-0.72214263,
2.24975498,
2.27436794
],
[
-2.51348803,
-0.69952709,
2.27485757
],
[
-0.0818925,
-0.51319529,
2.79969084
],
[
-2.49425408,
-2.03568112,
2.65221143
],
[
-3.40704915,
-0.30368385,
1.91015962
],
[
-1.32536056,
-2.57026476,
3.1942493
],
[
-3.43215964,
-2.61921612,
2.51534244
],
[
-0.13091754,
-1.8873937,
3.13280229
],
[
-1.5010831,
-3.50046202,
3.69138126
],
[
0.71660586,
-2.37288127,
3.63287147
],
[
0.92915643,
-0.00165699,
2.92477903
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1637"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8237/MD_9427629095415172434428237.json
| null |
{"dihedrals": [240.78, 72.1, 90.4], "hash": "9427629095415172434428237592033392067115878614393685399235484128443279841847861195158278507290297466108044379912154386008640072045833673044611964796486876", "id": "MD_9427629095415172434428237"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1072849084525492481207066
|
10728490845254924812070667498964904340585310371556882212034463508449169112807441817539405172185255365583999495730777709943519175186670895777186376032698376
| 2025-04-16T16:31:33
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.122607
|
[
[
-0.01988041,
1.91315478,
0.02919153
],
[
1.40058828,
0.04635541,
-3.23740277
],
[
-0.7601782,
0.84719662,
3.21620313
],
[
-0.50166402,
-0.58566054,
0.58789734
],
[
-0.82610237,
0.15279078,
0.15568916
],
[
1.13381609,
0.63131137,
1.1650484
],
[
-4.36749728,
5.49973694,
-2.42908439
],
[
1.22256131,
-2.11733564,
-1.47779839
],
[
-1.11992246,
-0.56695409,
2.582611
],
[
4.95631479,
-4.00153597,
1.25153007
],
[
-2.11298429,
-2.03503614,
-0.30775741
],
[
0.61754721,
1.26026152,
0.53199468
],
[
0.87375483,
0.12744898,
-2.0344966
],
[
-0.91247692,
-0.80392227,
-1.4882811
],
[
3.04255159,
-2.07095215,
-0.52919651
],
[
0.80202922,
-1.17629293,
-0.83066843
],
[
-1.55411004,
2.15316113,
1.23706875
],
[
-5.46621267,
-0.64309489,
-2.10016948
],
[
-2.61626475,
0.67995248,
0.24313189
],
[
0.50304267,
1.4300654,
1.7840363
],
[
2.33049319,
0.08764986,
1.67917927
],
[
-1.4593828,
-2.40497229,
-4.64198227
],
[
0.06339743,
-0.71061361,
0.76656934
],
[
3.24680895,
1.79005802,
4.4705957
],
[
-0.21034575,
1.01778238,
-0.10807634
],
[
-1.36675309,
-1.75628722,
-1.73870772
],
[
3.10086948,
1.23573209,
1.22287485
]
] |
[] | null | null | null | null | null | null | 7.43119
| 3.055028
| null |
CO_6970522285776135260636288
|
6970522285776135260636288041374628431843015747994327024102131349178733199224964423786970930391578571671381624604668554305144291820700507986021949315634054
|
12889018243870287549848205323621256965451771455714186065606861150558085106495117583488581525683125265152770774185781404584035806245751746515714069850996848
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.63912852,
1.93501691,
-0.46998168
],
[
-2.0788314,
1.54121473,
-1.6293008
],
[
-2.78670382,
3.31058212,
-0.29940685
],
[
-2.9937337,
1.27459416,
0.27351756
],
[
-1.55742068,
2.54251566,
-2.55627123
],
[
-1.91582333,
0.21475061,
-2.00540087
],
[
-1.04585123,
1.98552187,
-3.77049547
],
[
-1.74165061,
3.87478278,
-2.33843799
],
[
-0.8262526,
2.6051233,
-4.6339245
],
[
-0.28021344,
1.49384396,
-3.69391695
],
[
-2.29742402,
4.26303252,
-1.19095987
],
[
-2.81114559,
5.19921646,
-1.24033166
],
[
-3.3030797,
3.57306786,
0.70968433
],
[
-1.34159127,
-0.45775432,
-0.84542062
],
[
-2.51041608,
-0.90045462,
0.03038492
],
[
-0.88211213,
0.34759916,
-0.21281313
],
[
-0.64197033,
-1.34572405,
-1.26075321
],
[
-3.70356674,
-1.46571171,
-0.26114315
],
[
-2.17212298,
-0.94855961,
1.3424653
],
[
-4.61554853,
-1.86321988,
0.75006025
],
[
-4.31218745,
-1.468242,
-1.280203
],
[
-4.33996231,
-1.63091394,
2.21679336
],
[
-5.61238204,
-2.02623463,
0.32857425
],
[
-3.10692476,
-1.11547814,
2.34717039
],
[
-4.91945326,
-2.1454455,
2.99147004
],
[
-2.67182367,
-0.64122702,
3.35797768
],
[
-1.33661806,
-0.42965765,
1.57622402
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1753"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7554/MD_1115871291551386351577554.json
| null |
{"dihedrals": [130.46, 87.11, 209.05], "hash": "11158712915513863515775547782525365631375649356548892467441377601848679882644571610870129456554940900432745998192521698786903912687763787745872189935501481", "id": "MD_1115871291551386351577554"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1072485354861217683946760
|
1072485354861217683946760766095354065082375205541540263653102108067491308773935858415383231898444374267869554368810478476116720751856330185104788954565794
| 2025-04-16T19:49:39
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.739358
|
[
[
2.04794755,
-2.15298056,
0.45843078
],
[
-1.11038482,
3.13232943,
-2.2134601
],
[
1.29674568,
1.39652501,
-2.03676914
],
[
-1.02406591,
-0.5139187,
0.74799717
],
[
0.30496402,
-1.49980434,
2.71192323
],
[
1.34601223,
0.08667712,
-0.88779935
],
[
-2.55694372,
3.75392243,
-2.46010123
],
[
1.00344168,
2.32206961,
-2.63813474
],
[
0.06799343,
-1.34726342,
-0.19374034
],
[
2.99289448,
-0.9212111,
1.4204564
],
[
-4.69187325,
-0.52255754,
2.6897649
],
[
0.86240496,
-0.74759898,
0.33462602
],
[
-0.2243208,
-1.98765239,
0.66784
],
[
0.5677742,
-3.44774565,
4.48371581
],
[
1.99188366,
-2.17603487,
-1.38911665
],
[
0.13161724,
0.42319663,
-1.2118264
],
[
-1.01151511,
0.23068346,
-1.43888807
],
[
-1.37706807,
2.99306649,
-0.28270877
],
[
0.77796595,
3.87892948,
1.18661603
],
[
-1.30558636,
2.50652,
-0.5930004
],
[
-0.83181877,
-1.35374257,
0.51537455
],
[
2.32015413,
-1.33480893,
-0.42372618
],
[
0.29492479,
-0.25057335,
1.22733319
],
[
-2.81641319,
-2.27646097,
-0.1630197
],
[
-1.03007921,
0.71319639,
0.97008466
],
[
0.6211683,
-0.59530466,
-0.78511413
],
[
1.35217691,
-0.30945801,
-0.69675752
]
] |
[] | null | null | null | null | null | null | 5.684455
| 2.746944
| null |
CO_5807412036593580729446839
|
5807412036593580729446839745801161833682553906929970497604427866234169309685320588003975037608076132333417973634635665925703812383860397160034287073085849
|
7307163394346641627612523026898554071897720124000665064723379879308961078334767629115246824804461353600183995704214811713809144793978608835093874446940763
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.45558591,
-0.40036029,
2.31240495
],
[
-1.16508942,
0.77653177,
1.75039437
],
[
-0.35726794,
-1.25686966,
2.58131689
],
[
-2.46650657,
-0.70664299,
2.33501749
],
[
0.15928167,
1.1627157,
1.47155258
],
[
-2.135909,
1.7462002,
1.39366627
],
[
0.40330313,
2.3845928,
0.94040837
],
[
1.17338833,
0.3620131,
1.84580362
],
[
0.73467389,
3.18830797,
1.50925627
],
[
-0.57964436,
2.72756833,
0.51763819
],
[
0.9832579,
-0.88354655,
2.13271187
],
[
1.81665655,
-1.53564212,
2.16108006
],
[
-0.56539452,
-2.20329534,
2.95085996
],
[
-3.37579869,
1.54224475,
0.60324541
],
[
-3.46011349,
0.13530938,
-0.03755661
],
[
-3.62684012,
2.48623905,
0.17610094
],
[
-3.97590351,
1.43682923,
1.54874676
],
[
-2.30075829,
-0.51013103,
-0.75725373
],
[
-4.53947737,
-0.77480184,
0.19343317
],
[
-2.38092167,
-1.76987725,
-1.41330474
],
[
-1.47196621,
0.2299636,
-1.02155435
],
[
-3.59744419,
-2.45823412,
-1.29127564
],
[
-1.78249671,
-1.93642757,
-2.33463355
],
[
-4.50454104,
-2.00504192,
-0.36080102
],
[
-3.57937927,
-3.39824002,
-1.90468273
],
[
-5.42891528,
-2.52984233,
-0.05715472
],
[
-5.4572829,
-0.46879662,
0.79218861
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_599"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8736/MD_1208714801112584342168736.json
| null |
{"dihedrals": [130.5, 351.05, 122.81], "hash": "12087148011125843421687369629536719589509431465234795321436658773749188875638561800227710614741693309378410620034137489876121765676431512508491364454572892", "id": "MD_1208714801112584342168736"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1071113003446768781950254
|
10711130034467687819502541275842462348892256363804104226741672623409863092775172415259098545510666557923936394451800391174163647085745324161166800354296283
| 2025-04-16T21:04:14
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.552575
|
[
[
1.30228534,
0.06729971,
0.56065149
],
[
0.90577312,
1.94103033,
-1.00142514
],
[
4.28863545,
0.63781787,
-1.46496782
],
[
-0.7378318,
1.78661106,
0.19114597
],
[
0.3297416,
-1.33019971,
0.69841342
],
[
0.92316474,
-1.38529532,
1.53607633
],
[
-1.58130307,
-0.07061054,
-0.63633725
],
[
-1.3843779,
3.83747658,
1.60402687
],
[
0.79281556,
0.86974575,
0.48049528
],
[
0.28856471,
-1.62615239,
-0.33281477
],
[
-1.62160956,
-6.33798836,
-1.07684159
],
[
-0.53814598,
0.610524,
0.28998604
],
[
-1.54439302,
0.43928428,
0.61342082
],
[
-5.08962862,
-0.64076847,
-4.59960228
],
[
3.22674615,
-0.94482612,
2.60533362
],
[
0.64079032,
1.1201304,
1.94180005
],
[
0.14357177,
-0.98543053,
1.02280001
],
[
4.2111111,
1.76946042,
-2.03092648
],
[
2.13964467,
1.65394991,
-3.35505623
],
[
-1.79654218,
-2.68215358,
1.21178464
],
[
-2.10990699,
1.41724119,
-0.74849573
],
[
3.26676179,
0.35293996,
1.95494219
],
[
-1.14270836,
0.59174335,
-0.43115159
],
[
-1.00115703,
-1.47349507,
0.82630147
],
[
0.1528948,
0.16812075,
-0.25660438
],
[
-1.51055247,
-0.48514731,
-0.81269715
],
[
-2.55434415,
0.69869181,
1.2097422
]
] |
[] | null | null | null | null | null | null | 6.889938
| 2.772378
| null |
CO_1018079384092274114532509
|
10180793840922741145325093815722476202770490788578617207158777520786287555833412385302431156312587152701807318224279386776918706005853110243033316218083343
|
12060155431108069162286016594346059331236862109341612705946012192620306882643930411573093869097713195190460387915273707204536429164650351539787717972453160
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.89676223,
2.57842148,
-1.11515451
],
[
-2.66401813,
2.06043496,
-1.51042661
],
[
-4.00768081,
4.00413846,
-0.86678271
],
[
-4.51087433,
1.6592551,
-0.92313282
],
[
-1.63135139,
2.98439722,
-1.89786968
],
[
-2.44037105,
0.74900279,
-1.73713441
],
[
-0.38236639,
2.54389305,
-2.33920112
],
[
-1.72576587,
4.26238411,
-1.77536745
],
[
0.43168972,
2.93433101,
-1.94806266
],
[
-0.34580865,
1.57474463,
-2.45617939
],
[
-2.80553952,
4.89540161,
-1.17793728
],
[
-2.68225683,
5.95206745,
-1.0804162
],
[
-4.84911304,
4.47073153,
-0.46023657
],
[
-1.38592319,
-0.01038733,
-0.76848858
],
[
-2.29424321,
-1.11407053,
-0.11343055
],
[
-0.86843304,
0.74669878,
-0.27693578
],
[
-0.76674196,
-0.31726424,
-1.63180265
],
[
-3.68210148,
-1.20299269,
0.12073163
],
[
-1.47429832,
-2.05871198,
0.64142146
],
[
-4.16989326,
-2.2805444,
0.74161521
],
[
-4.15860787,
-0.43608172,
-0.37671732
],
[
-3.42409507,
-3.26620915,
1.3296318
],
[
-5.20304418,
-2.50759069,
0.87164384
],
[
-1.99299787,
-3.02328795,
1.43766959
],
[
-3.90439711,
-4.07096009,
1.89439282
],
[
-1.20999144,
-3.47140071,
2.11813695
],
[
-0.31055422,
-2.13680011,
0.35406779
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1780"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7640/MD_3741458190393251319877640.json
| null |
{"dihedrals": [73.93, 119.15, 170.7], "hash": "3741458190393251319877640195246415867445477122283128962346660594096207561226479466211234101183093190240601109338131183222961529987683186315039192959194193", "id": "MD_3741458190393251319877640"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1071145773987872998836380
|
10711457739878729988363807867483315384410412845843578377446257687148915806346290583632080373643852813342965029517803703728591686159440291509600022598615309
| 2025-04-16T17:10:24
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.860983
|
[
[
1.39828595,
1.79838478,
-1.45442086
],
[
-1.56000877,
-1.17777954,
5.25707015
],
[
1.08278535,
0.00013918,
3.26250471
],
[
-0.71988931,
2.25643823,
-2.21717233
],
[
1.04462068,
-2.79498117,
0.26881512
],
[
-0.86892264,
-2.36258429,
-3.28130467
],
[
-0.30009425,
-1.38518624,
1.96380682
],
[
-0.7881522,
2.12701,
1.31457694
],
[
-0.50489872,
1.55805229,
-1.97331315
],
[
0.4840079,
1.04017149,
-0.57805443
],
[
0.13752312,
0.51479441,
-0.47319983
],
[
0.12541969,
-1.67438988,
-1.53924872
],
[
-0.57044029,
-0.89643758,
-1.22144559
],
[
0.90860155,
0.8891434,
-2.01332373
],
[
-4.01404661,
-1.30201828,
-0.18210427
],
[
2.16681799,
-0.48739894,
0.22874093
],
[
-0.31588993,
1.20648038,
2.49851456
],
[
2.62126977,
-3.28434081,
4.31439795
],
[
-0.92967893,
0.9813236,
-1.69963682
],
[
-1.81611403,
1.60234492,
1.71766565
],
[
-1.13247032,
0.98890394,
-1.7214786
],
[
1.50077864,
0.29574788,
-1.70345666
],
[
2.49235995,
0.79823685,
-1.42967685
],
[
-0.60132045,
-0.41376931,
-1.02529242
],
[
-0.95368992,
-0.29097335,
0.11527067
],
[
0.68332295,
-0.11430604,
0.92317005
],
[
0.42982285,
0.12699409,
0.6485954
]
] |
[] | null | null | null | null | null | null | 6.022622
| 2.599356
| null |
CO_1182039886808235789294255
|
1182039886808235789294255865614994098225205684927124568177074103278962571790251118422714579597380529910383394843268138117544342717151030728313810979947225
|
8351023117653787173545047332962426457234896301433689120731102238063113827113057673504938048180811269096697759975554253679194757006783962659730399742232533
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.72026208,
0.92183634,
1.64920019
],
[
-1.43610601,
1.15325093,
0.19515876
],
[
-1.90516167,
2.19512707,
2.24930212
],
[
-1.5576463,
-0.04397224,
2.33581881
],
[
-1.39268156,
2.45508508,
-0.37105578
],
[
-1.43328841,
0.15979356,
-0.643393
],
[
-1.13860307,
2.52334952,
-1.76108879
],
[
-1.37461383,
3.52581315,
0.352621
],
[
-1.13394762,
3.51000171,
-1.77993466
],
[
-1.88758151,
1.95966049,
-2.1850442
],
[
-1.67946243,
3.433832,
1.66948523
],
[
-1.71139838,
4.38576259,
2.3350959
],
[
-1.9054544,
2.3389986,
3.37685877
],
[
-0.94913528,
-1.18898997,
-0.43699049
],
[
-1.54505399,
-1.99286802,
0.64524911
],
[
0.03914893,
-0.94846552,
-0.1770341
],
[
-0.93993908,
-1.70211952,
-1.51884174
],
[
-3.0058564,
-2.12382336,
0.51720119
],
[
-0.83028172,
-2.73533286,
1.62261481
],
[
-3.63750182,
-3.07854651,
1.41986774
],
[
-3.54925209,
-1.44721621,
-0.0444867
],
[
-2.93035174,
-3.53370327,
2.55975114
],
[
-4.80066735,
-3.28485428,
1.59918511
],
[
-1.53345078,
-3.3921226,
2.61920266
],
[
-3.31830114,
-4.12523358,
3.36342924
],
[
-1.02851657,
-4.02986598,
3.3029856
],
[
0.23055974,
-2.8264223,
1.43949876
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_735"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8901/MD_1249773702401710798928901.json
| null |
{"dihedrals": [152.85, 59.07, 228.32], "hash": "12497737024017107989289014428434417949627833345850048179806641778246806040233681502446907968936517506617839014523102098158729046673453304186296972882565250", "id": "MD_1249773702401710798928901"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1071828107157151768835073
|
10718281071571517688350731518049440852954981939024631246594306313962884278903804861697405867381583820611987015360383000534848469271837683787165669668723195
| 2025-04-16T18:14:17
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.68873
|
[
[
-3.70880448,
-4.64322952,
-0.64663811
],
[
0.13625851,
3.79543024,
0.75114578
],
[
5.34347627,
0.35559592,
4.34815609
],
[
0.52848289,
1.1673247,
-0.87248647
],
[
0.20416018,
-1.67397368,
-0.26817308
],
[
-3.21848097,
-1.95994193,
-0.14184475
],
[
-2.24371522,
-0.35289602,
0.69955935
],
[
0.52033929,
1.75619012,
1.74313263
],
[
3.1408183,
0.4730865,
0.08159716
],
[
0.70522789,
-1.30108375,
0.56160655
],
[
-0.52861195,
2.36625166,
-3.97580038
],
[
-1.08491587,
-1.46552353,
-0.33598385
],
[
-1.75012139,
0.68535169,
-1.08192624
],
[
0.75960779,
-2.70024157,
-1.99933013
],
[
1.4393185,
1.97448238,
1.03867504
],
[
0.09707428,
0.24973365,
-0.73409421
],
[
0.58121133,
-0.01486458,
0.82695391
],
[
-4.04151235,
2.30709553,
3.98482368
],
[
-0.79944632,
-0.65622785,
1.51018452
],
[
0.37372032,
-2.72362904,
-3.28748145
],
[
4.69084711,
2.5628513,
-4.2248147
],
[
-1.77600276,
-4.01073351,
2.50597932
],
[
0.95834029,
-0.02177321,
0.40191921
],
[
-3.05686282,
0.7946864,
0.59173667
],
[
0.4485561,
1.80452992,
-0.07845096
],
[
1.66359315,
1.21883656,
-1.05875312
],
[
0.61744192,
0.01267161,
-0.33969246
]
] |
[] | null | null | null | null | null | null | 6.898235
| 3.083613
| null |
CO_8665398813502636158297823
|
8665398813502636158297823504619344533559994800434612576259584360231043312274882351815572684188976623604353905759162982777513410659746826921167177347425981
|
9435215402439449483972295807597756641740205190802968768453035802917323110021212777499900813977436842788047434661365401171163124799970262495318445485271146
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.65280213,
1.97199399,
0.26419484
],
[
-0.13710734,
1.95014122,
-0.88209982
],
[
1.64374123,
2.84066464,
0.38342196
],
[
0.46402288,
1.13341401,
1.00930535
],
[
-0.03136495,
3.17021956,
-1.7296765
],
[
-1.1157745,
1.10298099,
-1.12335246
],
[
-0.97388144,
3.52579462,
-2.7480197
],
[
1.10411243,
3.84029104,
-1.67403217
],
[
-2.01284458,
3.18770403,
-2.63737839
],
[
-1.01843664,
4.53799106,
-3.00214598
],
[
1.92431211,
3.75403976,
-0.53737173
],
[
2.74768046,
4.54190866,
-0.44931463
],
[
2.44361888,
2.65495337,
1.21001412
],
[
-2.04729088,
0.5729516,
-0.11093437
],
[
-2.31548823,
-1.05666372,
-0.37830918
],
[
-3.00659901,
1.09645179,
-0.02040986
],
[
-1.59526468,
0.63623988,
0.85355272
],
[
-1.51979102,
-1.96510578,
-1.11891709
],
[
-3.17503931,
-1.64283526,
0.54533398
],
[
-1.68251333,
-3.27393952,
-0.94481379
],
[
-0.75546326,
-1.83366053,
-1.68709651
],
[
-2.50757136,
-3.83369446,
-0.07180537
],
[
-1.38487498,
-3.9193185,
-1.77651797
],
[
-3.16837768,
-3.0411629,
0.81916907
],
[
-2.67582211,
-4.97108328,
-0.03600349
],
[
-3.95873571,
-3.5299639,
1.52333762
],
[
-3.88441273,
-1.04814463,
1.1541975
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_409"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6279/MD_1202841383446122969616279.json
| null |
{"dihedrals": [230.61, 221.19, 179.3], "hash": "12028413834461229696162793190403558010673681871258404709603498148684906369820826209893011780377762083918124262485817268012239568189704297003731091932995805", "id": "MD_1202841383446122969616279"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1072054791953096391622725
|
10720547919530963916227256760550371409555964908916643647253143534690554042044730392875284392053294967103620213316537042834587044242098927634498421295216919
| 2025-04-16T18:26:59
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.237952
|
[
[
2.21540774,
2.94233239,
0.47851924
],
[
-1.56960435,
1.51943312,
-1.65807617
],
[
1.64870723,
1.69374472,
-1.52756518
],
[
-0.14820932,
0.24417899,
-0.26391807
],
[
-0.1985976,
-3.40485027,
2.49515901
],
[
-0.05487012,
-1.49537804,
-1.73820092
],
[
-1.21403974,
1.35122469,
-1.77272013
],
[
0.74921268,
-2.28620507,
2.35813635
],
[
-0.69856581,
-0.73961798,
0.23133999
],
[
0.44654375,
0.71612215,
-0.62121494
],
[
-1.4747127,
2.0407885,
-1.91502948
],
[
-0.38812181,
0.12031237,
-1.10221017
],
[
-0.3956005,
-3.59724271,
3.33254989
],
[
-0.22503636,
2.76558411,
1.37256002
],
[
-1.71502022,
1.74878377,
2.77844164
],
[
0.78927817,
-1.77980756,
-0.05302471
],
[
-0.10925694,
-0.07800495,
1.98651967
],
[
3.66916818,
-0.55721143,
-3.11649883
],
[
1.59340296,
-0.10822408,
-1.65327762
],
[
0.65296497,
0.61263172,
-1.1024228
],
[
-0.592711,
-0.31879133,
-0.69425926
],
[
-3.46312684,
-1.57924781,
1.7570597
],
[
0.08053352,
0.29548888,
1.30216062
],
[
0.49036565,
0.64738897,
0.02490215
],
[
-0.48314469,
-0.63470485,
-1.35086307
],
[
1.65965973,
0.80334883,
0.49574657
],
[
-1.26462657,
-0.92207714,
-0.04381351
]
] |
[] | null | null | null | null | null | null | 4.919608
| 2.410811
| null |
CO_1228520849855834669515772
|
12285208498558346695157727657783101451224436005743125179911270227898412755403453452662013879506604496267568490825297289221186705513952102749453565663452058
|
5602198334502816075261185568482248232129794703494747223392396906018482874284960009693035201920076724163656910883909058850378599814110645759276326304794671
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.53331193,
-0.97623471,
1.27090241
],
[
-0.36874501,
0.19292892,
0.54772776
],
[
0.44607629,
-0.95086991,
2.29994648
],
[
-1.34292844,
-1.69424041,
1.27312829
],
[
0.79392657,
1.14371327,
0.61866532
],
[
-1.40342265,
0.77720756,
-0.21678065
],
[
1.07602136,
1.98703728,
-0.37702227
],
[
1.64676435,
1.04958379,
1.6028188
],
[
1.73517868,
2.76337687,
-0.23384818
],
[
0.1884713,
2.17522178,
-0.83238469
],
[
1.48989935,
-0.05639067,
2.497398
],
[
2.10497738,
-0.09131945,
3.42928546
],
[
0.36330257,
-1.61313413,
3.02853861
],
[
-2.29576847,
-0.17467554,
-0.97616018
],
[
-3.4984872,
-0.47058296,
-0.0410511
],
[
-1.69759132,
-1.01327509,
-1.17089388
],
[
-2.50873219,
0.23731598,
-2.03848841
],
[
-3.66495066,
0.09897063,
1.35278459
],
[
-4.64072536,
-1.13288919,
-0.5180795
],
[
-4.68916421,
-0.34295505,
2.10806109
],
[
-2.86971912,
0.72613461,
1.81570275
],
[
-5.60762872,
-1.17944516,
1.55600638
],
[
-4.8759253,
0.04044546,
3.07099802
],
[
-5.74418609,
-1.59646404,
0.23865653
],
[
-6.29853857,
-1.40466204,
2.40003611
],
[
-6.66267019,
-2.15156357,
-0.15078357
],
[
-4.44303283,
-1.21632027,
-1.59608011
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_445"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2396/MD_1909087557833463229992396.json
| null |
{"dihedrals": [150.06, 92.69, 168.59], "hash": "1909087557833463229992396462464941225820238372951779772554907200808995472990651425430264545604127176478062804131371657407814749948029273972726840558457048", "id": "MD_1909087557833463229992396"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1072539635323989515061528
|
10725396353239895150615281656123122528126714264967128641307149905874727576957305802395020596180793576210652738693916934042920556291591168029370263244417979
| 2025-04-16T18:35:23
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.887309
|
[
[
1.31576838,
-0.59535962,
4.71431557
],
[
-0.32940025,
-1.86294363,
1.33406486
],
[
1.11862971,
-1.51381543,
-3.03482051
],
[
0.49472918,
-0.73220994,
-0.93120775
],
[
1.82473202,
-2.87388899,
1.41141968
],
[
-0.82971778,
1.05230294,
-2.0618498
],
[
-0.8523394,
-0.20292096,
-0.29726351
],
[
-1.80087592,
4.85439109,
-2.37355906
],
[
-0.40005286,
0.94979528,
0.13183991
],
[
-0.751395,
1.93290695,
0.03403839
],
[
0.85725413,
-2.66563742,
5.46872142
],
[
-0.17385089,
0.52564732,
-3.55365973
],
[
-0.73637525,
0.50061932,
-0.93977211
],
[
1.34352136,
-2.19916835,
2.18582823
],
[
0.75613779,
-0.53370027,
-1.87244338
],
[
-2.61693449,
1.70114963,
-0.72372186
],
[
1.80359846,
0.5821862,
-0.06410604
],
[
-3.73862722,
1.80397738,
0.20741284
],
[
-2.65267444,
4.81747217,
-0.03883093
],
[
3.14633862,
-0.03432532,
-2.25059811
],
[
1.79171246,
-1.86241576,
1.09757283
],
[
-2.01207448,
-2.72195884,
5.11058944
],
[
-0.42694207,
-0.15876819,
0.49865276
],
[
0.81682971,
-1.47591471,
0.31518435
],
[
0.18817521,
1.99942562,
-2.41743889
],
[
-0.69084181,
0.34025374,
0.78990227
],
[
2.55467485,
-1.62710021,
-2.74027085
]
] |
[] | null | null | null | null | null | null | 6.143893
| 3.065414
| null |
CO_9349824803244025978955537
|
9349824803244025978955537802545926368493510477555223729474344845784257460579333759515751910416161095927633413418255970917464730912758344200977747454413341
|
4011473129437238156253773965543695694089070880578738578969154139075038998592696466871011192742702803541767553711531056176258501507412121588782139301065545
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.44228279,
1.6554624,
-1.40584054
],
[
-1.65115284,
0.5966287,
-0.93718734
],
[
-2.36111211,
1.97531273,
-2.72064725
],
[
-2.93252372,
2.33447078,
-0.64991579
],
[
-1.04928315,
-0.29639492,
-1.88191003
],
[
-1.53588653,
-0.01316989,
0.37054313
],
[
-0.10605944,
-1.34739691,
-1.45043664
],
[
-1.26980622,
-0.28473031,
-3.15523662
],
[
-0.25862169,
-1.81789025,
-0.56016381
],
[
0.10434583,
-2.15308237,
-2.09450554
],
[
-1.85840256,
0.99779069,
-3.6159149
],
[
-1.96244183,
0.99908594,
-4.61743605
],
[
-2.56286028,
2.99206767,
-2.96420623
],
[
-1.51804756,
0.7806671,
1.51172736
],
[
-1.65849882,
-0.08106371,
2.82850868
],
[
-2.25684675,
1.47612424,
1.67346686
],
[
-0.64831223,
1.37717435,
1.54543185
],
[
-2.58727785,
0.38962571,
3.70980254
],
[
-1.06361514,
-1.38373088,
3.00884289
],
[
-3.09288129,
-0.37863337,
4.81187231
],
[
-3.24896038,
1.32684447,
3.36266334
],
[
-2.40783356,
-1.58665253,
4.90911868
],
[
-3.83196688,
0.02371067,
5.46885365
],
[
-1.47466687,
-2.11799494,
4.04183573
],
[
-2.62585523,
-2.32271529,
5.86296908
],
[
-1.01918508,
-3.12347189,
4.07269589
],
[
-0.56044118,
-1.70254498,
2.20440821
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1681"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5510/MD_3092519692008580986735510.json
| null |
{"dihedrals": [153.97, 169.35, 36.87], "hash": "309251969200858098673551071058966813896499562042861683735287508629204679429876985697730404963046698789582852749632858554201981395303168321597007580248147", "id": "MD_3092519692008580986735510"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1073429326844584667505189
|
10734293268445846675051893792727045464062316429220020581400203294452144568437733548642166299622378032056186396706083338965372769049402831997967125512725726
| 2025-04-17T17:35:57
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.956635
|
[
[
-1.24401364,
1.42346745,
-1.8322045
],
[
1.01121337,
-1.45262564,
3.63063662
],
[
3.91064774,
-0.69491087,
-2.55241075
],
[
-1.74463905,
0.77214281,
-0.05347264
],
[
-1.83119719,
0.25772104,
-0.05318998
],
[
-1.53859656,
-0.09795129,
0.99489013
],
[
-1.10365366,
-1.2019335,
2.44866956
],
[
0.21286374,
0.60763894,
-1.29034045
],
[
0.09649808,
0.10359838,
-0.72728379
],
[
2.74738032,
0.07086394,
-1.59833596
],
[
0.50408963,
-0.36222335,
0.00642623
],
[
0.22351229,
-0.56999008,
0.40700505
],
[
-1.82845945,
1.12368941,
0.69590181
],
[
3.55206567,
0.56119377,
1.34855248
],
[
-1.25509608,
2.03328091,
-2.11671098
],
[
0.05094265,
0.81055477,
-1.06647648
],
[
-0.9565207,
-1.45566818,
2.05452803
],
[
-0.74955467,
-1.57433593,
-1.56720793
],
[
2.94464731,
2.89320399,
1.83564646
],
[
-0.95628491,
2.37430188,
-1.9158195
],
[
0.50450221,
0.72218397,
0.97469884
],
[
1.25630176,
2.22652641,
-1.04345929
],
[
-0.48403178,
-1.19836418,
-0.75225756
],
[
0.37719784,
5.4898549,
-3.37501388
],
[
-3.26466794,
-6.83992777,
1.00408823
],
[
1.37560001,
-3.81287759,
5.91129213
],
[
-1.81074698,
-2.20941417,
-1.36815187
]
] |
[] | null | null | null | null | null | null | 7.645316
| 2.964293
| null |
CO_6064921139917392581510588
|
6064921139917392581510588984368309351353874646379310969897461371756394115835022998369394078003859491414465225367009538337083731675920444656097037288588598
|
2579738572477245184120832719868594831052394626557127809237790996241959763525355688417100755891123768216286125649541103900057794860635614433730750514448533
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.26246633,
2.12099227,
-0.57806167
],
[
-1.57905291,
1.50833243,
0.54383972
],
[
-2.31650576,
2.97752725,
-1.09489293
],
[
-0.23389485,
1.87542674,
-0.99962981
],
[
-2.73175087,
1.91168158,
1.31071896
],
[
-0.549081,
0.73750282,
1.10280345
],
[
-3.20614957,
1.36914385,
2.4743393
],
[
-3.59864892,
2.82665084,
0.87377648
],
[
-2.62560376,
0.9120369,
3.17493006
],
[
-4.20468968,
1.56374086,
2.85034297
],
[
-3.41599115,
3.34904139,
-0.36701143
],
[
-4.13050449,
4.09502195,
-0.76141781
],
[
-1.91127119,
3.18527934,
-2.12516477
],
[
-0.11498298,
-0.43224086,
0.43765588
],
[
-0.66947195,
-1.78286727,
0.88025805
],
[
0.87737375,
-0.57722497,
0.95030003
],
[
0.10903278,
-0.153572,
-0.69165042
],
[
-1.36516717,
-2.3502584,
-0.14383978
],
[
-0.5645626,
-2.42431447,
2.11113648
],
[
-1.9362376,
-3.57085862,
0.10540367
],
[
-1.51093073,
-2.02325036,
-1.19501633
],
[
-1.8609948,
-4.13142171,
1.31129393
],
[
-2.63883636,
-3.86916909,
-0.62887388
],
[
-1.10764635,
-3.68615334,
2.3123404
],
[
-2.29013064,
-4.97771582,
1.26034448
],
[
-0.90673847,
-4.28757904,
3.02387154
],
[
0.1254239,
-1.76462092,
2.86557944
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_855"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0299/MD_7160118936420383112230299.json
| null |
{"dihedrals": [129.17, 262.71, 298.35], "hash": "716011893642038311223029939926571169878790635861593423645623386966533865910734017310522286871687062135148561622109354317153283645626615273741340055691448", "id": "MD_7160118936420383112230299"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1074197422512807461752356
|
1074197422512807461752356908061768284494556527191826473248868441916338662874479610702676887336710783367471460423662736979270865991460322100993038906324051
| 2025-04-16T19:49:42
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.582544
|
[
[
-1.569674,
3.03621633,
-2.87354793
],
[
0.34382157,
2.55161039,
2.69662128
],
[
-0.75150356,
1.93857074,
-1.70006082
],
[
0.49941376,
-2.97904,
0.48577648
],
[
0.80662779,
-4.77675451,
-4.42585951
],
[
0.16824872,
-2.36396295,
-0.8783964
],
[
0.55046187,
0.17913906,
-2.51543324
],
[
-1.05836489,
3.45156526,
1.99409267
],
[
-0.54948118,
1.08689814,
1.59488116
],
[
-0.23008706,
-2.23816468,
1.55204716
],
[
2.4263882,
-2.62247607,
0.22765973
],
[
-0.79576073,
0.80564222,
0.83492024
],
[
0.16254329,
-0.64605151,
2.64967528
],
[
2.83653205,
1.18043615,
-0.65527477
],
[
-0.71947127,
0.21986292,
0.03731969
],
[
-1.48118677,
0.81739467,
0.41512702
],
[
-0.855615,
0.23110462,
-0.22679073
],
[
0.43342981,
0.40599997,
-0.31890281
],
[
-1.27816681,
-0.52182616,
0.2458887
],
[
-1.3399528,
-1.0022897,
0.16639693
],
[
0.03660798,
-0.19271254,
0.22896918
],
[
0.68344138,
1.08427307,
-2.23697874
],
[
0.24320739,
-0.00601197,
1.23676915
],
[
-0.43844011,
-0.4103949,
0.09245351
],
[
0.17711763,
0.20153982,
0.00935304
],
[
1.10341892,
-0.80532029,
-0.21896979
],
[
0.59644384,
1.3747519,
1.58226351
]
] |
[] | null | null | null | null | null | null | 6.561727
| 2.262265
| null |
CO_5826906864720114946696871
|
582690686472011494669687118318580824560284688258525216721090927476469262217883053196296693643510138543180061683019095618635777472970064805180753870363074
|
7848489437613123238302253735222988314168615205986429478900581309730172050383546176634070179433115690885654582303392002297302652566568250332381022093091009
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.32630012,
1.47237584,
1.28594478
],
[
-1.48235945,
1.73178416,
-0.10142638
],
[
-1.54560006,
2.57331715,
2.1485942
],
[
-1.37638564,
0.60147884,
1.82198131
],
[
-1.57393741,
3.24824337,
-0.39216871
],
[
-1.46884722,
0.9668782,
-1.18498528
],
[
-1.41895303,
3.61404317,
-1.72832401
],
[
-1.77762003,
4.14975231,
0.43462717
],
[
-1.13688261,
2.90476544,
-2.45381412
],
[
-1.36977457,
4.62137925,
-2.08806436
],
[
-1.88588278,
3.86350178,
1.733643
],
[
-1.72910866,
4.68065055,
2.39342367
],
[
-1.42307256,
2.44529542,
3.15855727
],
[
-1.37531003,
-0.55228141,
-1.25584136
],
[
-2.67973706,
-1.20414857,
-1.53409633
],
[
-0.67743884,
-1.01842134,
-0.49782522
],
[
-0.65728764,
-0.6716771,
-2.09689817
],
[
-3.06954656,
-1.82504933,
-2.73275087
],
[
-3.68466273,
-0.98729894,
-0.62789488
],
[
-4.32972013,
-2.37327406,
-2.84171092
],
[
-2.43015042,
-1.77665491,
-3.61851176
],
[
-5.27399687,
-2.3639712,
-1.73430708
],
[
-4.63880647,
-2.75931035,
-3.85072221
],
[
-5.00748898,
-1.44449025,
-0.73290385
],
[
-6.24493715,
-2.85270159,
-1.85095719
],
[
-5.83210826,
-1.03971328,
-0.08546688
],
[
-3.47339535,
-0.48683155,
0.25767739
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_2069"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1535/MD_1315983589916993839251535.json
| null |
{"dihedrals": [179.46, 102.45, 300.01], "hash": "13159835899169938392515353633709051781820333340864553046304200362244892541645932167591243369053687234707626146734905240508259902231510209233951569461386177", "id": "MD_1315983589916993839251535"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1074417049898186487026019
|
10744170498981864870260199069487879018217805254993629628477333806993379664155342109868309559861439557775025837420757626833073059324269772813272339831551971
| 2025-04-16T18:24:08
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.869413
|
[
[
2.49548867,
-0.20804491,
0.05387271
],
[
3.15073066,
5.39344018,
0.63989497
],
[
2.32801743,
4.79302746,
-1.67793827
],
[
-0.41247794,
0.15300627,
0.7396859
],
[
-4.15370337,
-5.39037909,
0.35664877
],
[
-2.21406412,
0.13239975,
-2.89878302
],
[
-6.49940986,
-3.51629262,
-2.07874256
],
[
1.61649402,
2.40383737,
0.78062866
],
[
6.32132679,
0.41423075,
2.31902191
],
[
-0.01445178,
2.07426512,
-0.14083621
],
[
-3.40251449,
-3.64543874,
-0.05543474
],
[
1.27488737,
-1.58600463,
1.1297282
],
[
0.08834978,
-0.57127005,
1.09959678
],
[
1.04830223,
-0.28994449,
0.41353146
],
[
-3.05792061,
1.40848779,
-0.10259107
],
[
-0.19942478,
0.12244888,
-0.06983309
],
[
-0.83888637,
-0.86226658,
-0.76199807
],
[
3.54937198,
-1.02874996,
-1.06265457
],
[
-0.83218964,
1.05869004,
0.71308922
],
[
-0.94324235,
1.30629781,
2.10242367
],
[
-1.17103926,
1.59114318,
-1.17716278
],
[
-0.54239466,
1.74929626,
-1.4194061
],
[
-0.09362196,
-0.94261942,
-0.72429284
],
[
1.45309058,
-2.592945,
-1.45221625
],
[
0.24479536,
-2.02419376,
2.18281467
],
[
0.2566703,
0.72322965,
0.91053399
],
[
0.54781604,
-0.66565123,
0.18041868
]
] |
[] | null | null | null | null | null | null | 7.676445
| 3.042499
| null |
CO_1692626242378512923894708
|
1692626242378512923894708117658168393477036305631859816807504058017074963355212067956329947897424882658979645322770174351988102517894549246800511149504757
|
2458399719788439787950036943916408249877460887175015931643036809808448686859349022592417183743970570985661174337024910663114672594165067704932203215510067
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.79734263,
1.47676288,
-1.94573918
],
[
-1.4502678,
0.4802762,
-1.00963183
],
[
-2.90306302,
1.2943625,
-2.74714552
],
[
-1.0645357,
2.23424982,
-2.25982
],
[
-2.23385138,
-0.57636898,
-1.06803303
],
[
-0.29586802,
0.55834787,
-0.00785908
],
[
-1.94737161,
-1.51270978,
-0.1069461
],
[
-3.38276766,
-0.83049692,
-1.86787802
],
[
-1.08653148,
-1.50387815,
0.18262718
],
[
-2.24902788,
-2.52049964,
-0.23609326
],
[
-3.6860273,
0.24909063,
-2.63846374
],
[
-4.6450162,
0.40024773,
-3.26616363
],
[
-3.09010375,
2.03070929,
-3.57723225
],
[
-0.5474327,
1.25966825,
1.22202817
],
[
-0.84555009,
0.24366465,
2.31393169
],
[
-1.37870593,
1.95318681,
1.11274023
],
[
0.36549007,
1.88135804,
1.51558037
],
[
-2.2521847,
0.15535966,
2.68933659
],
[
0.08420668,
-0.49745309,
2.99399268
],
[
-2.62912396,
-0.77036138,
3.58805097
],
[
-3.01204558,
0.656018,
2.19519112
],
[
-1.68958246,
-1.49099763,
4.31843554
],
[
-3.60800974,
-0.59585603,
4.06578257
],
[
-0.35871291,
-1.27014826,
4.09744259
],
[
-2.23203919,
-2.0280835,
5.0114233
],
[
0.3230542,
-2.07551806,
4.39493817
],
[
1.1075023,
-0.24608472,
2.75923373
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1651"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4568/MD_1265273652987568083404568.json
| null |
{"dihedrals": [263.2, 99.68, 78.99], "hash": "12652736529875680834045688173336530896795845281000792791678636896402263392983867988159234661700247645154273687525708919660706936590920922441729034144505067", "id": "MD_1265273652987568083404568"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1027646133601006185157445
|
10276461336010061851574454140074247383717517717678015034625896684633710052094773586725468422305734215875037795065497707167227582426353461042881888925460367
| 2025-04-16T20:14:53
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.140566
|
[
[
0.2995689,
1.62668783,
2.26905371
],
[
0.57416639,
2.65007505,
1.53758911
],
[
-1.03647509,
-0.22402047,
-3.53443601
],
[
0.33268484,
-0.90923485,
0.22518427
],
[
0.96268974,
-1.93472507,
1.59647631
],
[
0.38507113,
-0.66066516,
-0.45164632
],
[
0.39950193,
1.00143886,
-0.75290626
],
[
2.95166102,
-0.33742748,
-0.18263019
],
[
-0.86881078,
-0.30668727,
-0.03090564
],
[
-0.51745357,
0.10196866,
0.41089795
],
[
-1.47067609,
2.30218638,
4.41350256
],
[
-2.24987642,
-2.23979696,
-5.00582175
],
[
0.07676788,
-0.55697892,
-0.02212145
],
[
1.67567788,
2.72773262,
1.73096874
],
[
-0.85009715,
-4.17100596,
-1.06880013
],
[
0.21452237,
-0.63982799,
-0.6832987
],
[
0.13958433,
0.13556543,
-1.08146638
],
[
-1.10260242,
-6.3349503,
0.98634371
],
[
-0.29796365,
0.81106484,
0.53662724
],
[
1.905792,
8.01516116,
-0.23638521
],
[
-0.23813342,
2.95039955,
-0.59457262
],
[
-3.21986443,
-8.61361947,
-0.08676233
],
[
-1.46945426,
-1.64288985,
-0.46967002
],
[
3.54755985,
4.85013408,
0.56394275
],
[
0.05900472,
1.62382092,
-0.1786829
],
[
1.21759913,
0.77676807,
0.30170319
],
[
-1.42044484,
-1.0011737,
-0.19218361
]
] |
[] | null | null | null | null | null | null | 9.196167
| 3.072662
| null |
CO_2927617140072946843702767
|
292761714007294684370276760867568975823091244296729768357258532676337795831733524368880814533793256222603274278218616817987494386166921083863702654122535
|
3968133568861258236562008673634506827367308913277036157383427135124598560251781425551726508802511637072909459559525873588072261232620306656282815914240338
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.89336103,
1.44651308,
-0.63664677
],
[
-1.64219142,
0.98740066,
-0.26207588
],
[
-3.48559399,
0.88441676,
-1.67373377
],
[
-3.3518784,
2.33629703,
-0.15514151
],
[
-0.89450225,
0.24025387,
-1.1473025
],
[
-1.07396339,
1.68406231,
0.83311305
],
[
0.3696665,
-0.30208109,
-0.77199279
],
[
-1.47863677,
-0.27419796,
-2.23304952
],
[
1.03894464,
-0.37507014,
-1.54888167
],
[
0.86471412,
0.27913953,
-0.10326189
],
[
-2.66903254,
0.0803254,
-2.51202991
],
[
-3.08122612,
-0.27804145,
-3.3167676
],
[
-4.42546441,
1.31284303,
-2.03847719
],
[
-1.67691154,
1.50060784,
2.11455429
],
[
-1.6469864,
0.12459377,
2.56808484
],
[
-2.67474686,
1.98110044,
2.23916648
],
[
-1.08207568,
2.07906993,
2.87126319
],
[
-2.760467,
-0.54016214,
2.04878654
],
[
-0.56610522,
-0.74146808,
3.08582009
],
[
-2.97094155,
-2.06174955,
2.154469
],
[
-3.73009135,
-0.39443455,
1.62928953
],
[
-1.99651587,
-2.58050636,
2.87055651
],
[
-3.82490549,
-2.36027136,
1.65102527
],
[
-0.85082822,
-2.13725105,
3.32596326
],
[
-2.10908796,
-3.72594904,
3.04993978
],
[
-0.30401616,
-2.94090315,
3.79393763
],
[
0.42145226,
-0.22021853,
3.33734488
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1633"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3391/MD_8898777143690491062783391.json
| null |
{"dihedrals": [229.4, 60.76, 73.83], "hash": "8898777143690491062783391671547943544983132770818922827845296455250236390430438444393131878929183458239318653624126839710443552832025904244811662893059901", "id": "MD_8898777143690491062783391"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1073893250065215227286895
|
10738932500652152272868953385732401180264437196785484397341738703828660922527377731372104470817003185069418327673961351401866689713815934780145970345768957
| 2025-04-16T21:28:46
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.823491
|
[
[
-0.02245222,
2.93264698,
-0.38233012
],
[
-4.49137848,
1.14953211,
-1.11069302
],
[
0.55475792,
-1.03945424,
1.94917986
],
[
1.54693789,
-1.78961607,
-0.26290341
],
[
0.15743291,
-3.34591439,
-2.20579667
],
[
2.0291022,
1.1108435,
1.91946055
],
[
0.78470188,
2.17478993,
1.84904431
],
[
0.75483259,
3.07487148,
-0.41707252
],
[
-0.72176729,
-0.77394282,
1.32374056
],
[
-1.01752221,
0.98680207,
-1.03336661
],
[
-0.81277257,
-2.26440512,
-0.62329729
],
[
0.57159372,
-0.53793934,
0.09076851
],
[
0.71578403,
-1.41550752,
-1.29859923
],
[
-0.24592779,
2.63956128,
0.14052751
],
[
-0.8719147,
-2.91147168,
1.45132966
],
[
-0.0485887,
-0.53597967,
0.75914312
],
[
0.62735843,
-0.82817343,
-0.72328582
],
[
0.27715502,
3.95793397,
-1.64892198
],
[
-1.53464828,
-0.18751537,
1.33941324
],
[
0.44905044,
-2.85529048,
0.77286917
],
[
0.65452798,
-1.28273703,
-0.37260791
],
[
-2.3563732,
2.35366904,
0.242885
],
[
0.69187244,
0.01444801,
-0.70002565
],
[
1.50856604,
0.60993459,
0.12877013
],
[
0.73505368,
-0.48753709,
-0.72439731
],
[
-0.36468103,
-0.84973858,
0.7477979
],
[
0.42929928,
0.10018986,
-1.21163197
]
] |
[] | null | null | null | null | null | null | 4.767341
| 2.331267
| null |
CO_1158368108626173399888658
|
11583681086261733998886583387547407061301852457884432803042843527998635246050883168959830852750302636844641679212311974806054452520765524733722782000396187
|
209896022091419579230972773757137897942109765490560431295121519770829408366060827548197408217484301151859407193701560431873009707869399969010744659011066
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.62166816,
3.35595234,
-0.15466163
],
[
-1.71693138,
2.31045722,
-0.52564839
],
[
-2.22280899,
4.31744377,
0.81414105
],
[
-3.58922553,
3.78560423,
-0.60608593
],
[
-0.70874155,
2.02644745,
0.41252347
],
[
-2.10857151,
1.55638622,
-1.68840487
],
[
-0.03052658,
0.69074826,
-0.0011975
],
[
-0.60712872,
2.6237812,
1.58230317
],
[
0.41762486,
0.41328264,
0.85990974
],
[
0.91314087,
0.8186601,
-0.41585088
],
[
-1.19070309,
3.90388404,
1.68528363
],
[
-1.04786144,
4.51814906,
2.5756723
],
[
-2.80868413,
5.22901503,
1.19401293
],
[
-3.48080551,
1.19115761,
-1.85991978
],
[
-3.64036697,
-0.22501692,
-1.55071369
],
[
-3.69356622,
1.48177002,
-2.92330679
],
[
-4.14945785,
1.84130612,
-1.20815394
],
[
-4.59667368,
-0.71545275,
-0.56104839
],
[
-2.77825841,
-1.17409296,
-2.08741756
],
[
-4.63496818,
-2.00259243,
-0.197494
],
[
-5.25981058,
0.09001747,
-0.10995416
],
[
-3.76134308,
-3.01947015,
-0.80210211
],
[
-5.34465235,
-2.29161097,
0.61551641
],
[
-2.97771495,
-2.57078673,
-1.85365235
],
[
-3.98780476,
-3.992951,
-0.37977341
],
[
-2.28275983,
-3.11501326,
-2.50476434
],
[
-1.84061133,
-0.82707982,
-2.45846065
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1062"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3277/MD_1039583044423994935203277.json
| null |
{"dihedrals": [126.98, 255.5, 312.0], "hash": "10395830444239949352032774309199820838517970523545185502104303066805257740701865131482423202558903857507723299482954842680394678536610160403327970810549786", "id": "MD_1039583044423994935203277"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1027276632239329895064147
|
10272766322393298950641473631917683242704693627365391622265938335934043087555201829943323460323192948893464484529415031438145646849336399769376022336433333
| 2025-04-16T15:14:05
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.537028
|
[
[
0.60777395,
-2.1306735,
2.73058163
],
[
0.18042094,
2.91835327,
-4.04214135
],
[
-0.36255094,
4.00361252,
-1.92675852
],
[
-0.41092905,
1.12058646,
-1.09411231
],
[
-1.35749356,
1.48610779,
-0.46903697
],
[
-0.35356721,
0.29275515,
-0.92647879
],
[
-0.08513732,
-1.97100698,
1.00430818
],
[
1.88820224,
-2.11375907,
3.74534142
],
[
0.06722206,
0.69744572,
0.05322432
],
[
0.18749083,
0.59030262,
-0.83819233
],
[
-1.66131332,
-5.20534022,
1.16427302
],
[
1.30933694,
2.5120845,
0.3907694
],
[
0.0930931,
-0.21031955,
-1.30984333
],
[
-1.00532451,
-4.69928821,
-0.43912497
],
[
0.4310124,
4.39797204,
-1.30663228
],
[
-0.36348305,
0.90746886,
0.33385569
],
[
0.67840601,
0.48232645,
0.15103057
],
[
0.81258931,
1.75930037,
1.13602846
],
[
2.7424157,
-3.36746751,
4.83499045
],
[
-0.77347953,
-0.80291988,
-2.1298875
],
[
0.55135782,
0.5968286,
0.05457281
],
[
-0.56122235,
-5.54053378,
0.39894397
],
[
-0.42786377,
-0.17074912,
-0.00766389
],
[
-1.86950466,
2.00992031,
-1.68874801
],
[
1.04176006,
4.370544,
0.15957706
],
[
0.24599987,
-3.34707022,
3.29119233
],
[
-1.60521194,
1.41351938,
-3.27006904
]
] |
[] | null | null | null | null | null | null | 6.499063
| 3.028217
| null |
CO_3123976434832016541708826
|
3123976434832016541708826528203421975679694084945909665023927156365620833243539476748026845358910482672858011027770672727827642504592764464607714820425728
|
4545314841323315515602475642414114599127940039205482685262949995926058442709437436128710725452650381956474137793658683337287447130231842673604067637111388
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.8750401,
2.50790419,
0.15087201
],
[
0.00871646,
1.92797392,
-0.70777089
],
[
1.43616809,
3.74135756,
-0.08467113
],
[
1.13740803,
1.92538118,
1.09915735
],
[
-0.12630902,
2.64088291,
-1.98493251
],
[
-0.76899717,
0.85877748,
-0.63920218
],
[
-1.00972308,
2.13463812,
-2.93258209
],
[
0.27009966,
3.92082018,
-2.31972577
],
[
-1.17216975,
1.12240895,
-2.85210321
],
[
-0.76935532,
2.36804011,
-3.8661369
],
[
1.07337912,
4.49580004,
-1.32210771
],
[
1.22134403,
5.46331997,
-1.6403787
],
[
1.88806932,
4.22868734,
0.81580702
],
[
-0.78879454,
0.12111026,
0.49019869
],
[
-1.66758352,
-1.18374746,
0.15321556
],
[
-1.16689431,
0.55069328,
1.40074595
],
[
0.16507814,
-0.36257199,
0.70601134
],
[
-2.3431064,
-1.50122922,
-1.0593363
],
[
-1.85560039,
-1.97541016,
1.19928777
],
[
-3.13391164,
-2.59791543,
-1.10636974
],
[
-2.38098547,
-0.89211991,
-1.94879823
],
[
-3.15603506,
-3.51350984,
-0.0998497
],
[
-3.5967913,
-2.79215015,
-2.06599486
],
[
-2.37668206,
-3.23422595,
0.98872376
],
[
-3.58182322,
-4.75658533,
-0.21109036
],
[
-2.24125397,
-3.86256732,
1.74112316
],
[
-1.23804713,
-2.03919608,
2.29900311
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_336"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1531/MD_1074423134252345039351531.json
| null |
{"dihedrals": [182.06, 187.51, 184.16], "hash": "10744231342523450393515318272302717877402930528795098077518365902684973098333774423787308367556724248052140860613968168055192618902411749951072194032864957", "id": "MD_1074423134252345039351531"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1027488646046300321482921
|
10274886460463003214829215099917397771024772911988615447050062096483834171509700070857991628230557397816462315014763249718950184168017728321102195588328075
| 2025-04-16T18:10:37
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.008213
|
[
[
0.60572723,
-1.17382709,
3.1917257
],
[
-0.2532772,
-1.44836842,
1.25236593
],
[
-0.31423489,
3.45480917,
-1.56493279
],
[
-0.84262953,
-1.6130716,
-0.0605661
],
[
-0.40027574,
-1.00577289,
2.99224274
],
[
0.68325065,
1.15427354,
-1.59138183
],
[
-1.1399591,
0.01683805,
-4.20174641
],
[
0.50575093,
0.45466234,
-3.44840863
],
[
0.98441812,
1.30788579,
0.82579155
],
[
0.0922443,
-0.69598577,
1.10127006
],
[
-0.18144583,
1.69621847,
-0.03137479
],
[
0.41138094,
-1.58608656,
2.12575321
],
[
0.32474838,
-0.08868179,
-0.40862005
],
[
-1.06445364,
-3.650366,
2.81959329
],
[
0.89416673,
-0.53145041,
1.46614031
],
[
-0.94990364,
0.20866908,
-1.29893998
],
[
1.11559728,
0.97336984,
-1.3921709
],
[
0.06218454,
5.63533533,
-0.74911421
],
[
0.22069451,
0.24385259,
1.39092752
],
[
1.19707369,
0.41609099,
3.03556896
],
[
-0.54078998,
-1.27798708,
-0.83242205
],
[
0.64605476,
-2.68610279,
-2.624193
],
[
-0.4972433,
-2.84834678,
-1.56224881
],
[
0.67912482,
0.01441507,
1.3693361
],
[
-1.64075418,
1.23980116,
0.38292926
],
[
-0.16694313,
1.2006141,
-2.17747286
],
[
-0.43050673,
0.58921166,
-0.01005224
]
] |
[] | null | null | null | null | null | null | 5.685248
| 2.531517
| null |
CO_8329831440583859437691294
|
8329831440583859437691294980207689283716497260949028331762303265173479079519681669334639357013149948523959791417307868100794512254105873921766396390006391
|
13240852270236344525502222486401750384495186334455817971995372389731713001288228845246703038276476944340497810150445920191597658764664261846900653743996770
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.41600548,
1.17810904,
-2.57868942
],
[
-0.37822352,
1.86997716,
-1.3815014
],
[
-0.12766818,
1.73009034,
-3.76749607
],
[
-0.33163418,
0.13650746,
-2.4428923
],
[
0.07396521,
3.18269117,
-1.36793642
],
[
-0.58062134,
1.23168034,
-0.108289
],
[
0.4184934,
3.7227393,
-0.10140119
],
[
0.17829772,
3.81649776,
-2.49439086
],
[
1.09833217,
4.41506131,
-0.22242672
],
[
0.15941211,
3.25927988,
0.72065736
],
[
0.04161238,
3.13221966,
-3.70352151
],
[
0.00276642,
3.82750347,
-4.65939776
],
[
-0.24306467,
1.18352696,
-4.68536829
],
[
-1.88914287,
0.83906549,
0.13112598
],
[
-1.96932216,
-0.77989909,
0.38557066
],
[
-2.57726213,
1.27318802,
-0.53867345
],
[
-2.29068435,
1.0524445,
1.18596636
],
[
-2.38907987,
-1.9613753,
-0.32352963
],
[
-1.45100796,
-1.09043076,
1.64786022
],
[
-2.2090388,
-3.2028683,
0.1305181
],
[
-2.73644739,
-1.59581702,
-1.27846991
],
[
-1.67787915,
-3.42960517,
1.45049769
],
[
-2.42329749,
-3.91310373,
-0.56351899
],
[
-1.4056766,
-2.37163356,
2.25237459
],
[
-1.15976821,
-4.44276753,
1.60963814
],
[
-1.09164993,
-2.63741009,
3.34630588
],
[
-0.93660266,
-0.34703857,
2.25265743
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_23"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0104/MD_1082190072978634521010104.json
| null |
{"dihedrals": [118.38, 120.82, 73.43], "hash": "10821900729786345210101047156401759162701417042284158382597853204134530309650867829809002905675551534194818205760193833151818604332550761753672394660891360", "id": "MD_1082190072978634521010104"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1027561695416147419589374
|
10275616954161474195893746420515075502308518092911068809603932739606115958798526241540957140180838187277784105655587785583345758212267142430356037646331345
| 2025-04-16T20:19:02
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.865609
|
[
[
0.34578168,
-1.65622125,
-0.04501734
],
[
-0.27482907,
-3.12172444,
-0.07758367
],
[
1.55977879,
2.53146955,
-0.35911754
],
[
-0.84473807,
-0.31992967,
-2.03835591
],
[
-0.81681419,
2.66747399,
-1.36644551
],
[
-0.49724651,
-2.27965046,
0.6059376
],
[
0.07399048,
2.73517231,
-2.90241326
],
[
-0.05187066,
-3.15447512,
3.40039381
],
[
2.17546514,
-1.83672115,
-1.57255569
],
[
-1.58376501,
0.10221374,
2.98078748
],
[
-2.44839763,
0.30621094,
3.44078351
],
[
0.58838434,
0.92419696,
-1.53937847
],
[
1.07664767,
0.69258553,
-0.47626026
],
[
0.87591091,
0.97923637,
-2.52649629
],
[
2.5410927,
1.24660755,
0.67648596
],
[
0.0480283,
-1.11491719,
2.858324
],
[
0.18753881,
1.89803727,
-0.63486272
],
[
-2.23532945,
2.78617982,
-3.44218097
],
[
-3.47029998,
-1.03292633,
1.28144075
],
[
1.39644716,
0.31102155,
0.35933799
],
[
-0.15918275,
-0.19594768,
0.62033367
],
[
-0.28705792,
-3.10561222,
1.32809775
],
[
1.20005236,
1.27490635,
-1.67296385
],
[
-1.56647294,
-0.4611281,
2.66648022
],
[
0.03856941,
0.10080229,
-0.07347543
],
[
1.77645281,
1.24045675,
-1.8083517
],
[
0.35186362,
-1.51731735,
0.31705589
]
] |
[] | null | null | null | null | null | null | 4.960656
| 2.725128
| null |
CO_4835631224525051965037137
|
4835631224525051965037137343290284235207334756069598341223353029024139836815612613133054016234830528733861192971623256651840685845914944007683239563607285
|
8242294216960179032317189433533024657601665705244424153007750824164424942344870879955344459395755745112859746740010876996723879118319069438363491457783778
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.86788277,
1.06981711,
0.97532399
],
[
-3.37456839,
1.85937439,
-0.082462
],
[
-3.9608081,
1.54892204,
2.25311695
],
[
-3.91501039,
-0.01085878,
1.13586879
],
[
-2.77792988,
3.04000102,
0.24002924
],
[
-3.43645999,
1.54353509,
-1.42498087
],
[
-2.42836732,
3.98849392,
-0.68682006
],
[
-2.83670178,
3.64799084,
1.41512975
],
[
-3.01671517,
4.86175473,
-0.40485532
],
[
-2.10196187,
3.84123331,
-1.71759487
],
[
-3.28159044,
2.80422155,
2.37483347
],
[
-3.32380503,
3.07348802,
3.48157877
],
[
-4.49504019,
0.9784235,
3.05227902
],
[
-3.65198688,
0.0932427,
-1.81400207
],
[
-2.32724722,
-0.67943929,
-1.79620263
],
[
-3.92668382,
0.32770089,
-2.96810225
],
[
-4.37211537,
-0.59445638,
-1.24684355
],
[
-2.15302719,
-1.76196554,
-0.8062001
],
[
-1.16840545,
-0.12477751,
-2.57646384
],
[
-0.97779359,
-2.41287424,
-0.67169323
],
[
-3.0857519,
-2.08821505,
-0.37417655
],
[
0.07225209,
-1.86565284,
-1.50918307
],
[
-1.02059082,
-3.23763076,
0.13861398
],
[
-0.02858842,
-0.91810111,
-2.52517286
],
[
1.02255497,
-2.39954115,
-1.44517506
],
[
0.84623309,
-0.96417058,
-3.06680229
],
[
-1.33139556,
0.85203351,
-3.12577062
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1199"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2142/MD_1310453951684940470772142.json
| null |
{"dihedrals": [159.98, 277.24, 307.24], "hash": "13104539516849404707721424142642630903830034517258286613364349745394312998598663986310830170303249021562712901358388619359074720381699138934082159259438407", "id": "MD_1310453951684940470772142"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5049734247793051902164116
|
5049734247793051902164116257433407645745807999136007827145000626709683861448774232000466138025774841962910909184892339150181415754405911853493482568310238
| 2025-04-16T17:26:05
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.060254
|
[
[
-0.26457636,
-1.85635022,
-3.31233682
],
[
2.58158151,
-1.01328104,
-2.50745128
],
[
0.95310388,
-1.9645824,
0.69309172
],
[
-0.0091455,
-0.34005908,
1.53895939
],
[
-1.02887937,
-6.75980015,
-4.13285785
],
[
0.15094667,
0.28194258,
3.47305171
],
[
-2.37222038,
5.34597662,
3.31549966
],
[
0.17328767,
5.81790487,
5.466435
],
[
-0.45270079,
-1.66599182,
-2.09694898
],
[
0.85747386,
-0.99936931,
-1.22312396
],
[
1.02541922,
3.31239801,
2.17171697
],
[
-0.03755039,
-1.98926868,
-1.03190704
],
[
-0.50300264,
1.19849857,
0.32776966
],
[
-0.92509321,
-2.76440966,
-2.42011078
],
[
-3.94257651,
4.49691623,
2.83880617
],
[
1.3735086,
1.17293991,
0.31481159
],
[
0.1113095,
1.28381,
-1.06732024
],
[
1.72852238,
-0.87946739,
0.51446324
],
[
5.04660857,
-1.24032504,
-0.7990271
],
[
-3.28724088,
0.42073442,
-1.40867512
],
[
1.16518143,
-0.23886296,
-0.34132703
],
[
1.70384549,
1.10832079,
-0.64999891
],
[
-0.12652355,
-0.90200027,
-0.0880995
],
[
-0.76818077,
-1.19998429,
-0.78126364
],
[
-0.00665249,
-0.00832085,
1.37072149
],
[
-1.74989766,
0.67305726,
0.82565808
],
[
-1.39654829,
-1.29042609,
-0.99053643
]
] |
[] | null | null | null | null | null | null | 7.989619
| 3.186657
| null |
CO_1508237548195846935278121
|
1508237548195846935278121146397540043509219942934874236832956272899967209773197859835463790111732460934320163994332687626502015875138329632066074896473139
|
5512948951582070536357948623169282669077255320836164271106155280487191273155173041355229384596441594432890786608356286213201033235612321599099966512193164
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.3298869,
2.56883669,
0.13801346
],
[
-1.61918117,
1.3947734,
0.35915596
],
[
-2.25447956,
3.6122996,
1.03379675
],
[
-2.77843739,
2.70737478,
-0.89859348
],
[
-0.5060824,
1.39012905,
1.28591587
],
[
-1.40265381,
0.32204248,
-0.54069224
],
[
0.47977563,
0.30622877,
1.38439671
],
[
-0.55873546,
2.24886632,
2.14984542
],
[
1.10977176,
0.66156704,
2.17020642
],
[
0.60329822,
-0.28802319,
0.6246244
],
[
-1.4274427,
3.29117897,
2.0814519
],
[
-1.30489045,
4.1444934,
2.87036024
],
[
-2.7731214,
4.50641475,
0.83759788
],
[
-1.86220765,
0.25237817,
-1.79264739
],
[
-3.15071043,
-0.49497572,
-2.11168012
],
[
-1.26377473,
-0.47302582,
-2.37798209
],
[
-1.90957508,
1.22019057,
-2.2143652
],
[
-3.34977093,
-0.81609113,
-3.41146862
],
[
-4.42520705,
0.01594643,
-1.39153208
],
[
-4.53751271,
-1.25130373,
-3.87258263
],
[
-2.59301395,
-0.69080981,
-4.15039862
],
[
-5.73960851,
-1.06900131,
-3.17795346
],
[
-4.60901663,
-1.30753652,
-4.95594694
],
[
-5.60918258,
-0.28604287,
-1.98054283
],
[
-6.6159512,
-1.17095721,
-3.85063338
],
[
-6.47431784,
0.13639731,
-1.58529628
],
[
-4.13362104,
0.72876271,
-0.54340885
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1907"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2939/MD_4421085487295413974352939.json
| null |
{"dihedrals": [206.46, 263.71, 59.36], "hash": "4421085487295413974352939056452135558761692878709048954664907652428487085916674955367693426535613355910790148896079807854779251227981513025638294581421338", "id": "MD_4421085487295413974352939"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5047635944694036756173958
|
5047635944694036756173958730956869506389848015811220584929266283036004303921754486706331334697655479828858939498522354793662538877623888563595130074538444
| 2025-04-16T15:44:54
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.15744
|
[
[
-0.24154089,
0.16916329,
1.27168122
],
[
-4.618593,
0.60364448,
5.76616851
],
[
1.58583451,
3.10723101,
-0.41523646
],
[
0.27740096,
-1.34297866,
-0.92635425
],
[
1.9558314,
2.89057533,
-2.86034113
],
[
0.00329977,
-0.12253152,
-0.21441951
],
[
2.81845917,
3.94251114,
-2.78345363
],
[
1.49214562,
-1.23442759,
-0.63517759
],
[
-0.24756737,
-0.04731852,
0.31946251
],
[
-1.70862762,
-4.604352,
1.90956782
],
[
-3.8640378,
-6.83579561,
1.60641616
],
[
0.55197251,
3.08572431,
-0.59465743
],
[
1.17322173,
1.00155096,
-1.30973014
],
[
-0.15482217,
1.11288411,
2.48043872
],
[
-0.88023735,
1.16168248,
3.40372605
],
[
-2.02612128,
-0.73168953,
-1.58882652
],
[
2.14927266,
-2.67738885,
-1.06017949
],
[
-0.94384662,
0.05605128,
-2.40400075
],
[
5.67598932,
3.8610864,
-6.06109302
],
[
-0.85812125,
-0.05820681,
-2.99249182
],
[
1.04232444,
0.16828555,
-0.04742202
],
[
-1.17813353,
-0.35707322,
2.11586737
],
[
1.7579329,
-0.24375728,
3.25058439
],
[
-4.21999846,
-2.76058469,
2.33752251
],
[
0.88087344,
0.14349691,
-0.57770633
],
[
-0.34779545,
0.56432577,
-0.55494285
],
[
-0.07511565,
-0.85210874,
0.56459768
]
] |
[] | null | null | null | null | null | null | 9.157603
| 3.275815
| null |
CO_5258523125824430888919361
|
5258523125824430888919361890756857723822775626547154127931826492630333423231741643805588683619850492486921676561454127904232823894668112948384641953327652
|
1841060231838358661839427190650247101946271137694821808037066415230844362290691925779244329879922302470584689810766703562797094483656364498036805661367055
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.75556368,
1.33769917,
-3.25358547
],
[
-0.0701182,
1.32992043,
-2.21943744
],
[
0.98098301,
2.59836592,
-3.70964861
],
[
1.39441482,
0.53896646,
-3.49134396
],
[
-0.72495871,
2.53852355,
-1.64654308
],
[
-0.65966764,
0.27606056,
-1.49813546
],
[
-1.74098784,
2.51639909,
-0.69564578
],
[
-0.35127737,
3.80032802,
-2.10440118
],
[
-2.46609067,
3.1907116,
-0.85333008
],
[
-1.86014403,
1.66182409,
-0.36136503
],
[
0.64902591,
3.84757704,
-3.10913342
],
[
1.02769569,
4.65397565,
-3.60211961
],
[
1.64460132,
2.52362496,
-4.52095721
],
[
-0.045202,
-0.44337748,
-0.43556187
],
[
-1.070797,
-1.07738142,
0.57499308
],
[
0.8543106,
0.06367195,
0.17051853
],
[
0.24999656,
-1.27535905,
-0.94578502
],
[
-0.72895493,
-1.28409477,
1.99726458
],
[
-2.46792977,
-1.31233249,
0.29746432
],
[
-1.68387603,
-1.82074318,
2.86513707
],
[
0.20690014,
-1.00067066,
2.41798219
],
[
-2.92972108,
-2.14005399,
2.38091349
],
[
-1.66884938,
-2.206931,
3.80577152
],
[
-3.31550058,
-1.8093565,
1.12643324
],
[
-3.70766857,
-2.54765833,
3.07704647
],
[
-4.31455855,
-2.13936183,
0.8755241
],
[
-2.75569459,
-0.89185749,
-0.69771064
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_98"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6336/MD_1125742918685108415136336.json
| null |
{"dihedrals": [256.77, 154.21, 19.0], "hash": "11257429186851084151363362810398961433955632785943018930751517046933651559167694829492423997503851159745660952953122224366936952654911622596980314100209629", "id": "MD_1125742918685108415136336"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5037287318624258101987020
|
503728731862425810198702069112199085822368769194275486198845376259040138468803871649829562253045196941547850698238279544797270880649845892560550637347828
| 2025-04-16T21:57:13
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.056021
|
[
[
1.68288363,
1.8199474,
-1.15654996
],
[
-2.44085792,
-3.76698686,
-2.93988074
],
[
1.24446958,
0.78073292,
5.05934006
],
[
-1.23683848,
-1.19552602,
-0.57955453
],
[
-0.03286317,
2.1972745,
0.65758228
],
[
1.08537343,
-0.50959982,
-1.22347296
],
[
0.93857751,
4.06979129,
1.3770455
],
[
2.693371,
-0.03785193,
1.9260707
],
[
1.81690895,
-3.41869812,
-0.032155
],
[
-1.98499723,
-2.20926439,
-2.09948041
],
[
-3.69589296,
1.2676209,
1.47399505
],
[
-0.25823229,
-1.27876747,
-3.85312648
],
[
-0.00585905,
0.36840801,
-0.05460268
],
[
-1.91947545,
0.72433824,
4.0092572
],
[
0.91930545,
2.47556994,
-0.67288245
],
[
0.12622942,
0.02198967,
0.51887923
],
[
0.16133623,
-0.00869487,
-1.936335
],
[
2.31479044,
-2.40474221,
-0.15129099
],
[
-1.26991787,
1.32656894,
-1.65335812
],
[
-0.95516963,
1.79380585,
0.90961829
],
[
-0.94431105,
-0.19903849,
0.01968471
],
[
1.6925648,
1.56960237,
-3.62722161
],
[
0.35575849,
-2.08795126,
2.15123136
],
[
-1.33290345,
0.14644489,
0.6001273
],
[
-0.31202064,
-0.05129416,
-0.07518189
],
[
0.81189796,
-0.45625801,
1.84956593
],
[
0.5458723,
-0.93742133,
-0.49730477
]
] |
[] | null | null | null | null | null | null | 5.365713
| 2.744924
| null |
CO_4509654953173142668662881
|
450965495317314266866288133258421094875364139615750357160631957977817852568376177573441989242692936230207258640716978086050730993493046948159267066924893
|
10586536357383751707507624508937890135204166575794076539776574170584307724800158617250386437918180810657858559864353659020793848676911993978923254061271955
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.08964131,
1.47902449,
1.45445265
],
[
-0.80510423,
1.2211727,
0.942314
],
[
-2.16509985,
2.18496657,
2.57513349
],
[
-2.83107992,
1.6556536,
0.71728301
],
[
0.34419428,
1.5312555,
1.5577839
],
[
-0.95447878,
0.53020733,
-0.27838082
],
[
1.6516199,
1.34547899,
1.10884424
],
[
0.19484331,
2.22989649,
2.6847028
],
[
1.66693871,
0.39192792,
1.17023131
],
[
2.31377971,
1.88707719,
1.83515833
],
[
-0.88674973,
2.43053354,
3.3255247
],
[
-0.83846515,
2.90898952,
4.51335862
],
[
-3.12058395,
2.41603581,
3.03739658
],
[
-0.84972812,
-0.92457424,
-0.48271524
],
[
-2.25964959,
-1.65264496,
-0.44269081
],
[
-0.28895804,
-1.36009167,
0.34772296
],
[
-0.20421007,
-1.11966332,
-1.28874408
],
[
-2.66453059,
-2.59494471,
0.45560151
],
[
-3.22101371,
-1.23071308,
-1.34877553
],
[
-3.7869658,
-3.37853802,
0.14140921
],
[
-1.85391595,
-2.92221945,
1.14109
],
[
-4.7894938,
-2.96463689,
-0.69321551
],
[
-4.1477898,
-4.22155013,
0.60972467
],
[
-4.41045307,
-1.9152898,
-1.622283
],
[
-5.66495255,
-3.57723173,
-0.83470456
],
[
-5.04976879,
-1.58094405,
-2.52379685
],
[
-3.13220346,
-0.20719095,
-1.77099927
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1370"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8566/MD_4686979934210285526828566.json
| null |
{"dihedrals": [78.53, 95.15, 57.77], "hash": "4686979934210285526828566581166052418282777703530475064250906581918632456287578061332816862327658834422991906067197954075228176689560687929319210052738724", "id": "MD_4686979934210285526828566"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5038580424539155868313778
|
503858042453915586831377877404877135647913839892952435604058833806953868225405267538073363126959029981205325639488316172954371890450765443086827750885836
| 2025-04-16T17:45:08
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.982878
|
[
[
4.07422578,
-0.5012937,
2.20771153
],
[
-2.75273403,
-0.63140991,
0.96383949
],
[
-1.53646858,
-0.97137733,
0.58573878
],
[
-1.88279642,
0.80243847,
-1.23220361
],
[
-5.19950913,
-5.5447744,
-0.48465886
],
[
2.11049706,
1.44191604,
-1.0357555
],
[
2.66986739,
3.4161716,
-2.18169961
],
[
1.96846846,
5.22553414,
-0.61450768
],
[
-0.74190869,
-1.17618683,
-0.82868323
],
[
-0.5967322,
-2.11404174,
2.91489553
],
[
-0.03595518,
-3.52724184,
-0.18237559
],
[
0.94350609,
3.005923,
-0.25167274
],
[
1.235682,
1.00023994,
0.29184354
],
[
0.36023657,
-2.15200191,
0.00336469
],
[
1.63801506,
2.69790508,
-0.68869847
],
[
-0.53711268,
-0.18942992,
1.34128279
],
[
-1.15296424,
-0.03856944,
-1.0187653
],
[
-0.48013857,
-1.73122607,
1.0959539
],
[
-0.92957169,
2.50075417,
2.47875122
],
[
-0.84443431,
1.08418054,
-1.22441068
],
[
-0.08934482,
0.49762132,
-0.54605565
],
[
1.64806772,
-1.5539683,
0.65721524
],
[
0.374636,
-0.39427442,
-0.31501057
],
[
1.50110187,
0.16346645,
-1.19203015
],
[
-1.74423556,
-0.1425073,
-0.39542134
],
[
-0.91786787,
-0.83406786,
0.33281479
],
[
0.91746997,
-0.33377978,
-0.68146253
]
] |
[] | null | null | null | null | null | null | 7.616713
| 2.677299
| null |
CO_1109551281370421854490126
|
11095512813704218544901269240058770691441667154745288335185252862469090651542412715527134831154394311049012802566553948795555516195096246168459236626036948
|
5272214765782140307913330829933559882933996023791532720599132452553326103962310820673675354226668335595909958209395936970520408634069985823018483432759701
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.18610693,
1.85187036,
2.05753968
],
[
-1.09927435,
1.43908979,
1.18265862
],
[
0.38207536,
3.16075569,
1.95813875
],
[
0.4057639,
1.19849339,
2.82200968
],
[
-1.54394738,
2.45984801,
0.30129562
],
[
-1.92955782,
0.2667884,
1.4058665
],
[
-2.79708831,
2.16431613,
-0.3322132
],
[
-1.05376541,
3.58433996,
0.15644624
],
[
-3.09047922,
1.25674042,
-0.0718184
],
[
-2.81229895,
2.65404036,
-1.32693786
],
[
-0.13627002,
4.03350094,
1.03572136
],
[
0.24607538,
4.95790641,
0.85641866
],
[
0.90399916,
3.37645787,
2.85471097
],
[
-1.20000239,
-0.81467262,
0.85161272
],
[
-2.07908808,
-2.13071961,
0.71448625
],
[
-0.23793179,
-1.02372716,
1.34923238
],
[
-0.68426451,
-0.51475439,
-0.06812904
],
[
-2.68216661,
-2.30727809,
-0.5193916
],
[
-2.20006239,
-3.09379433,
1.70352726
],
[
-3.34157709,
-3.53074747,
-0.69320588
],
[
-2.56326545,
-1.60012059,
-1.30911961
],
[
-3.44586988,
-4.48671278,
0.29469857
],
[
-3.86934859,
-3.68102527,
-1.63075245
],
[
-2.96240203,
-4.22445636,
1.57318742
],
[
-3.3289245,
-5.54242478,
0.04462615
],
[
-2.73274127,
-4.93775128,
2.33948917
],
[
-2.00796076,
-2.77477515,
2.75004089
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_817"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9167/MD_2695594474060719165859167.json
| null |
{"dihedrals": [113.73, 192.5, 270.6], "hash": "2695594474060719165859167271610070257314743139121733740817651350536234454579036203537569941067047660721690729726009335501311224566632395388701020808570951", "id": "MD_2695594474060719165859167"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5040713236226898271375051
|
5040713236226898271375051626992901738528516938470969445621767611523462001585126366454191185378897180147232325742903316432711168324441255286539619817258545
| 2025-04-16T17:08:59
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.401195
|
[
[
0.47944154,
-2.22220217,
-2.17166276
],
[
2.5718145,
1.80444932,
2.93975203
],
[
-0.01842683,
-0.0621268,
1.13754347
],
[
-1.10977567,
0.48991891,
-0.54208338
],
[
-0.26322735,
-2.13121476,
0.09311974
],
[
-1.84117216,
-3.43992071,
-0.18988342
],
[
-0.21351002,
-0.47539453,
-0.62615428
],
[
1.51350911,
2.30897173,
1.94513739
],
[
-0.98024973,
0.49588949,
-1.02307309
],
[
0.21444161,
0.95229156,
1.14399513
],
[
-2.04332591,
-0.21011564,
-1.09106115
],
[
0.51111534,
-0.52663327,
0.02710237
],
[
-0.71520053,
2.06106652,
0.06577012
],
[
2.07846529,
-3.04566177,
-0.21795077
],
[
-4.04048078,
1.39884205,
0.62386041
],
[
1.0586639,
1.14019426,
-1.83031098
],
[
0.47420721,
1.97039657,
1.04254313
],
[
-0.45329035,
5.39967071,
-1.22438418
],
[
1.87477602,
-3.00748269,
-1.54286321
],
[
4.70820947,
-4.16189094,
2.24171141
],
[
-0.69820172,
-0.48275773,
-0.67555327
],
[
-3.6178989,
5.83040259,
-1.04050859
],
[
-0.03120173,
-0.585861,
0.06917694
],
[
1.8162782,
-1.72820738,
-0.11152937
],
[
0.90510968,
-0.74425438,
-0.10015674
],
[
-1.2550651,
-0.19683271,
0.5035713
],
[
-0.9250051,
-0.83153722,
0.55389175
]
] |
[] | null | null | null | null | null | null | 6.940133
| 2.675117
| null |
CO_5443954491324727329532049
|
5443954491324727329532049863229220493417314054920252569453185416976253795105957860730203218388849841771658341885390897726706305426483951750242997556812322
|
5525504795011537730458471737334893415039503232898619997963117851763562835952454938761468542910614653286784936208040768140012220993582472275812077587726485
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-4.70500417,
2.78184607,
-0.87053918
],
[
-3.84679595,
1.82717112,
-0.44563496
],
[
-5.02610408,
3.89465805,
-0.1615946
],
[
-5.03330044,
2.52084274,
-1.86006639
],
[
-3.14842543,
2.14075317,
0.75044477
],
[
-3.47763962,
0.70628988,
-1.00545555
],
[
-2.00820174,
1.44918224,
1.20685375
],
[
-3.63188105,
3.0620783,
1.53019467
],
[
-1.82757116,
0.44133326,
1.28759695
],
[
-1.66486491,
1.84629978,
2.04047591
],
[
-4.43433878,
4.02402644,
1.10232646
],
[
-4.78630517,
4.83037579,
1.76905966
],
[
-5.93009683,
4.26631813,
-0.55910157
],
[
-2.61459332,
0.63388938,
-2.07152201
],
[
-1.36359745,
-0.31099348,
-1.59108821
],
[
-2.38370068,
1.65986199,
-2.173008
],
[
-3.06379921,
-0.01913914,
-2.9292603
],
[
-1.91881357,
-1.6407228,
-1.28171953
],
[
-0.12120433,
0.09517005,
-1.21052295
],
[
-1.12272133,
-2.64751996,
-1.1420807
],
[
-2.96716415,
-1.63908663,
-1.05402301
],
[
0.34844604,
-2.50817481,
-0.91299967
],
[
-1.56881274,
-3.61077328,
-0.9580869
],
[
0.72331863,
-1.08961549,
-0.9364495
],
[
0.93941779,
-3.3019335,
-0.54558294
],
[
1.83706471,
-0.88221181,
-0.91086707
],
[
0.40324977,
1.05509935,
-1.45920326
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1257"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8665/MD_2311371574549635694618665.json
| null |
{"dihedrals": [260.29, 122.43, 257.16], "hash": "231137157454963569461866518039141902686372669985116942533939806672082890465173238668730190521940324862573720944173639720155078582345936475473364768040819", "id": "MD_2311371574549635694618665"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5031357571359581556355341
|
5031357571359581556355341403731287105242219762709656011865786397776956237647966058745743811708777408739844224123241615628639994539045300025806067531826242
| 2025-04-16T21:21:56
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.425814
|
[
[
-0.15983398,
-3.20735687,
-0.6705909
],
[
-1.95221908,
-1.68608302,
1.91905409
],
[
-0.74466883,
1.64897627,
1.2123144
],
[
-0.68031524,
1.30862382,
0.2237184
],
[
-0.91540605,
0.86460305,
-3.21462345
],
[
1.67251727,
1.52925159,
-0.59803539
],
[
1.46977504,
-0.20795077,
0.00462488
],
[
1.81640501,
-0.69055218,
-0.14164762
],
[
-0.72576239,
-0.2785534,
0.09695058
],
[
-0.0116351,
0.97501787,
0.02961235
],
[
-1.5016747,
-0.1470411,
3.16006483
],
[
-0.13005373,
0.69140082,
-1.02634931
],
[
1.85016239,
-0.62694714,
-2.24586605
],
[
-0.6857114,
1.41003837,
-0.96125277
],
[
0.67312903,
-0.3024611,
-1.99038414
],
[
1.14131169,
-0.44160158,
-0.25494521
],
[
-1.02615432,
-1.33804059,
0.4631891
],
[
1.61190063,
1.78808979,
3.74167627
],
[
-0.60119813,
1.98234568,
-0.97473527
],
[
0.20375007,
-0.98084003,
-1.75249469
],
[
-0.47904286,
0.38427082,
0.91112899
],
[
-2.89423839,
-2.36786185,
0.51048131
],
[
-0.37362564,
0.07131789,
-0.02506044
],
[
4.9848592,
3.45149585,
0.67592844
],
[
0.26516362,
0.6910834,
-0.21913695
],
[
-1.54928358,
-2.24913709,
0.7244956
],
[
-1.25815054,
-2.27208851,
0.40188293
]
] |
[] | null | null | null | null | null | null | 6.100699
| 2.302756
| null |
CO_3522000889544463853449637
|
3522000889544463853449637031095133128199601487719889178084872513534556072465122504634258989537119965341997492799055900566094004746381544311527492901113835
|
9225407666586495020583481568847761019230651700359996287852059458616668878034354503986919334046349180464736933122957913440809998384950710112654858667549454
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.29027945,
1.41937309,
2.1331032
],
[
-1.85579388,
1.43697557,
0.79161349
],
[
-1.62906534,
2.07931321,
3.13866023
],
[
-2.82741397,
0.4647383,
2.35033662
],
[
-0.82726305,
2.29959599,
0.54029247
],
[
-2.34334848,
0.46617072,
-0.08201345
],
[
-0.53475779,
2.41748831,
-0.86277106
],
[
-0.2986962,
3.12395144,
1.4267278
],
[
0.29832498,
1.84569969,
-1.07819895
],
[
-0.13754566,
3.32714461,
-1.01250599
],
[
-0.54405747,
2.88736556,
2.6871847
],
[
0.07819037,
3.26622539,
3.52531509
],
[
-2.13570389,
2.17231682,
4.21177681
],
[
-3.69806981,
0.17888264,
-0.38813243
],
[
-3.91761157,
-0.27442589,
-1.87467165
],
[
-4.44713673,
0.99099358,
-0.11870051
],
[
-3.88490426,
-0.62830247,
0.27139223
],
[
-3.43950681,
0.38731783,
-3.05793247
],
[
-4.4986689,
-1.55327575,
-2.11401696
],
[
-3.29623302,
-0.19338337,
-4.25705474
],
[
-2.7981781,
1.27018496,
-3.01339864
],
[
-3.93440305,
-1.38181434,
-4.45124888
],
[
-2.60083525,
0.21930047,
-4.9901626
],
[
-4.80370608,
-2.01670328,
-3.45636289
],
[
-3.89066013,
-1.99997876,
-5.35445925
],
[
-5.0346896,
-2.91427797,
-3.92392421
],
[
-4.69130274,
-1.83923051,
-1.11149293
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_2047"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3348/MD_9680947837479528108463348.json
| null |
{"dihedrals": [225.55, 145.82, 121.26], "hash": "9680947837479528108463348314438857942821455953639103625697185572984359516507745316889994587482320869666777587965190599466809470425249703790213462922546244", "id": "MD_9680947837479528108463348"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5057816663807204553174583
|
5057816663807204553174583059170549003125647739389828320116374327265466982685636106856168053307493610070591471075795945111617237341337133037539565431394027
| 2025-04-17T18:16:17
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.300039
|
[
[
0.79035544,
0.79712273,
-0.53924587
],
[
-0.80911298,
1.10860915,
0.06278487
],
[
0.73853813,
-0.26110409,
-2.67735003
],
[
-0.10645403,
-0.59050246,
0.20162505
],
[
-0.35090172,
0.50171923,
-1.59448725
],
[
1.1398742,
-0.33061769,
0.78104233
],
[
-1.84399689,
-3.93428344,
1.29633379
],
[
1.03143997,
-0.81287433,
0.09347849
],
[
0.90864889,
0.34649402,
0.58965063
],
[
-0.12805324,
1.68364739,
-1.37105041
],
[
-1.06794801,
-2.87705743,
3.9795522
],
[
-0.13909101,
1.69265461,
-0.86212785
],
[
-0.27774208,
1.0675618,
-0.99589381
],
[
-0.24626378,
0.44480019,
-0.5528406
],
[
0.04986439,
-1.86475752,
3.29448276
],
[
0.96597084,
-0.13636351,
-0.20706876
],
[
-0.67261813,
-0.24013696,
1.22149185
],
[
-2.04956673,
1.60696775,
0.89974965
],
[
2.26621611,
-2.63470334,
-0.07009791
],
[
4.34619823,
-0.88580448,
0.52442156
],
[
-0.33983216,
0.62417291,
-0.70617975
],
[
-1.13309208,
2.80103651,
-1.87741534
],
[
-0.00049282,
-0.26754207,
-0.37876616
],
[
-1.58319708,
-3.81432362,
1.46753847
],
[
-0.28422227,
-0.49693534,
0.79560922
],
[
-0.21615282,
1.40481317,
-0.90803434
],
[
-0.98836835,
5.06740682,
-2.46720279
]
] |
[] | null | null | null | null | null | null | 5.722113
| 2.303399
| null |
CO_2682274596082313181925338
|
2682274596082313181925338467628055871780513195589564630584367309358109020634921531603888271619180810178461715704925269770167806686364392427874755488818728
|
10675433962001758518221456512900385164547840780294809208661938292812226726862973892791986918215374419807530334114113803070875392278649328191542490404485916
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.28449024,
0.97253382,
2.51321125
],
[
-1.08652446,
1.25275864,
1.14905342
],
[
-0.51079993,
1.67440998,
3.50514728
],
[
-2.00449866,
0.21499608,
2.76457715
],
[
-0.40396325,
2.52005342,
0.85135072
],
[
-1.76399445,
0.5620292,
0.07992579
],
[
-0.4511836,
2.96897599,
-0.49667811
],
[
0.20810324,
3.27353589,
1.74727951
],
[
0.22885649,
3.49772178,
-0.99882687
],
[
-0.61973308,
2.00844967,
-0.87063588
],
[
0.33113895,
2.71251357,
2.93904904
],
[
1.15882106,
2.82490881,
3.66869573
],
[
-0.33546029,
1.18079698,
4.50162526
],
[
-1.19698636,
-0.7846636,
-0.21971772
],
[
-2.24801097,
-1.89738031,
-0.50348548
],
[
-0.77943568,
-1.09318914,
0.73333572
],
[
-0.45163652,
-0.66089207,
-1.07432919
],
[
-2.09103249,
-3.20269118,
0.13692969
],
[
-3.56811819,
-1.59703041,
-0.87264694
],
[
-3.29963744,
-3.99204509,
0.35736211
],
[
-1.21808735,
-3.53715759,
0.73962853
],
[
-4.37026148,
-3.84716992,
-0.42940238
],
[
-3.20018074,
-4.7943801,
1.09152533
],
[
-4.48559576,
-2.56358643,
-1.07164097
],
[
-5.14882015,
-4.54612881,
-0.68148223
],
[
-5.4702448,
-2.56025886,
-1.49940631
],
[
-3.58146217,
-0.82407089,
-1.47354106
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1323"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9861/MD_1031741178685614660489861.json
| null |
{"dihedrals": [117.25, 138.82, 19.48], "hash": "10317411786856146604898613803557481625117218649273169801310937637662542380826873283775835934093135157278158446213027252824725193597278033989772981645874459", "id": "MD_1031741178685614660489861"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5069458277027562782055217
|
5069458277027562782055217695249346915925381771393448862097765117760347019512281553563757970490633255777185107580393753796300268425343295093214401417943078
| 2025-04-16T15:43:44
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.014433
|
[
[
2.45594616,
0.63009965,
-3.79742537
],
[
-1.03265954,
1.16851196,
0.38719682
],
[
3.70496834,
2.13333095,
3.48316576
],
[
-2.68930925,
-1.30469471,
-0.29352146
],
[
-0.74151235,
0.55475338,
3.51104056
],
[
1.16850609,
-2.21340882,
0.17191946
],
[
-0.5385693,
0.77386976,
-2.37078579
],
[
1.34529005,
-2.88727956,
4.13044673
],
[
0.451881,
-0.66342302,
0.51883417
],
[
-0.3243831,
0.08122844,
-0.79973507
],
[
-2.66238533,
1.04443955,
-6.16788582
],
[
0.12136566,
0.57316874,
0.28291233
],
[
-0.39522353,
-1.19149033,
1.32983949
],
[
-0.54242236,
5.4915962,
-0.5845495
],
[
-3.31164528,
-2.8943006,
3.97089425
],
[
0.02321205,
-0.67447091,
0.55525694
],
[
-0.47346218,
0.51270885,
-1.30229343
],
[
3.77529384,
-0.87941813,
-1.583062
],
[
-0.49117229,
2.34539772,
-1.43611399
],
[
-0.6053899,
-2.39543126,
-0.17840835
],
[
-0.93494968,
-0.46424806,
0.08082961
],
[
-0.48668484,
1.81662826,
-0.58240622
],
[
1.08420166,
0.22204866,
-0.40402038
],
[
0.18192514,
-1.98079207,
-0.02693329
],
[
0.47434121,
-0.93678721,
0.28421277
],
[
0.33381737,
0.86772174,
0.03021757
],
[
0.10902036,
0.27024082,
0.79037423
]
] |
[] | null | null | null | null | null | null | 6.798674
| 2.667655
| null |
CO_5857865587115215336759419
|
5857865587115215336759419149933206685676455206019484861340793532862515393197249404843027610308174797490796296675328976983626235271379697411375175146133435
|
10801746500278254417597195003481641969781872574592726544320222626624954805730728949890357097533462184810287115042647047197007433220843700454551659482419596
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.2438032,
0.5460094,
2.81560916
],
[
-1.73312651,
0.95707105,
1.56746478
],
[
-1.48238157,
0.80140771,
3.88706219
],
[
-2.90164232,
-0.22570678,
2.9653788
],
[
-0.63934182,
1.8863602,
1.54853085
],
[
-2.55885952,
1.01977111,
0.44982547
],
[
-0.37248238,
2.6888321,
0.49000013
],
[
-0.03059658,
2.28286846,
2.66018227
],
[
-0.16059778,
3.66497681,
0.70322659
],
[
-1.21414018,
2.70800603,
-0.05766706
],
[
-0.27638261,
1.55425803,
3.91952391
],
[
0.39055801,
1.63954179,
4.75511922
],
[
-1.8869557,
0.6331606,
4.84488263
],
[
-2.02593964,
0.35448643,
-0.74658415
],
[
-2.19730975,
-1.00414426,
-1.06252458
],
[
-1.05449729,
0.80920817,
-1.03247221
],
[
-2.70472226,
0.87110763,
-1.39251337
],
[
-1.21352432,
-1.76580633,
-1.50068661
],
[
-3.38719158,
-1.68497879,
-0.5819246
],
[
-1.44282896,
-3.10468801,
-1.74477987
],
[
-0.2080676,
-1.3174885,
-1.7184562
],
[
-2.61864156,
-3.76116701,
-1.40265167
],
[
-0.76708323,
-3.78239943,
-2.22401105
],
[
-3.63826673,
-2.99536992,
-0.80927575
],
[
-2.9198686,
-4.67833574,
-1.87036523
],
[
-4.57714121,
-3.53761233,
-0.58153258
],
[
-4.25387934,
-1.06362673,
-0.3802843
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1292"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5011/MD_8169283270086110207855011.json
| null |
{"dihedrals": [78.38, 87.53, 28.51], "hash": "8169283270086110207855011554722433110007598420583667484760242200450257765264917729082166925098490756050360053691111066159897297856096935162989437656894114", "id": "MD_8169283270086110207855011"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5052264731956724330223585
|
5052264731956724330223585420230729663009803949629345972240643339907878708198203368497158495086964706104504048959096400654723833619316949953527620893762457
| 2025-04-16T18:09:42
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.29806
|
[
[
1.88891967,
2.80689314,
0.29554465
],
[
-1.19346373,
-0.11291552,
0.78928129
],
[
-1.21877511,
-2.75581515,
-0.80617087
],
[
-0.33365655,
-1.39786896,
0.16784042
],
[
-1.49547794,
-1.4550903,
2.57992796
],
[
0.71681848,
0.77785665,
-2.44507501
],
[
1.1799241,
3.05817821,
-1.1640287
],
[
-4.07952168,
-1.19156499,
-5.01395187
],
[
-0.13599775,
-1.69268788,
0.5445458
],
[
0.40028887,
0.17814842,
0.60307858
],
[
1.60858883,
0.80448552,
1.45885837
],
[
0.86338204,
0.55261595,
0.4228091
],
[
1.24665428,
-0.23613438,
1.37737671
],
[
-1.27174633,
3.36433376,
1.33789774
],
[
0.36319246,
-2.29647082,
-0.11620878
],
[
2.20432101,
0.50385677,
-0.02485627
],
[
-0.49180906,
-1.23516791,
0.82439936
],
[
-0.03997555,
-2.98820829,
0.88331314
],
[
1.50485585,
-1.76986215,
-1.19239034
],
[
2.16557115,
3.08713049,
-2.73248124
],
[
-0.66086402,
0.16734023,
-0.19533488
],
[
-2.40367711,
-0.83676016,
2.45423004
],
[
-0.21248184,
-0.27819467,
0.8758668
],
[
-3.7701752,
-0.24766222,
2.06268228
],
[
0.07115094,
1.35553771,
-1.05917105
],
[
2.48602218,
0.8273249,
-1.25902813
],
[
0.607932,
1.01070164,
-0.6689551
]
] |
[] | null | null | null | null | null | null | 6.572826
| 2.55963
| null |
CO_1003937195409487970983878
|
10039371954094879709838785647099874685456802199180548343227001885089952684194843098171888970505968542727144579508139479014552628106674240395392378336292267
|
5249566786995284409674074440661827812178973983143386081731020899310751342708288243144137038306030332719765223512200976457745056106022521029923522200650317
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.86241119,
1.8346377,
0.51255699
],
[
-2.81448715,
2.17828698,
-0.40762766
],
[
-1.03715978,
2.8938831,
1.01400044
],
[
-1.58619151,
0.89064426,
0.88977977
],
[
-2.8495671,
3.57479053,
-0.86361024
],
[
-3.93452664,
1.34888074,
-0.6318096
],
[
-3.91478738,
3.80014446,
-1.70645628
],
[
-2.17674157,
4.57265103,
-0.14676095
],
[
-4.70001516,
3.25486956,
-1.95125083
],
[
-3.93595657,
4.63556912,
-2.28224877
],
[
-1.33095842,
4.17061424,
0.72638234
],
[
-0.92552698,
4.97439908,
1.29980964
],
[
-0.22350472,
2.62150446,
1.60474845
],
[
-3.93612654,
-0.02309858,
-0.16455771
],
[
-2.89093776,
-0.95037793,
-0.5890387
],
[
-5.0411753,
-0.38076055,
-0.26368807
],
[
-3.71485744,
0.25091371,
0.87307192
],
[
-3.19449003,
-2.26082689,
-0.22156862
],
[
-1.66553058,
-0.77575565,
-1.16243001
],
[
-2.40107843,
-3.41155887,
-0.40043071
],
[
-4.08056759,
-2.45101469,
0.37061372
],
[
-1.11163982,
-3.19888567,
-1.12049223
],
[
-2.76729004,
-4.42175642,
-0.36368619
],
[
-0.76570102,
-1.89609167,
-1.4853672
],
[
-0.52185454,
-4.15374779,
-1.08256515
],
[
0.0350548,
-1.77082704,
-2.10775405
],
[
-1.38050259,
0.21007791,
-1.40553713
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1148"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6375/MD_3568064021720473818086375.json
| null |
{"dihedrals": [181.41, 302.99, 16.2], "hash": "3568064021720473818086375622886359892652194225659278493253342642452431662907815653310347999220329706932863973806698849094478947393670112288111120229090214", "id": "MD_3568064021720473818086375"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5046585181303108038176214
|
5046585181303108038176214997215592235531472880174071009154159575171266999683347234669615193322394587456834850871414585624318722211151438668733748943743051
| 2025-04-16T21:43:25
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.689566
|
[
[
0.18918451,
-2.6111572,
0.2281641
],
[
0.4802041,
2.99982654,
-1.95559325
],
[
-4.95607887,
5.11806922,
-1.00910696
],
[
0.51392504,
0.90190088,
-1.02154249
],
[
1.91617653,
-1.74621698,
-1.52654309
],
[
-0.27852243,
0.43958918,
0.90244112
],
[
0.32416474,
1.37676766,
-2.81233299
],
[
-0.82106174,
-1.01222819,
3.87060101
],
[
-0.65263604,
-0.09447738,
0.55024443
],
[
0.01281687,
-2.39927744,
3.49925157
],
[
0.83545953,
1.77012829,
-2.67050068
],
[
1.7649251,
-2.24955173,
1.22751643
],
[
0.40402832,
-0.75803347,
1.62218835
],
[
1.92176591,
-1.19572927,
-1.03000069
],
[
1.35368716,
1.10691754,
-2.39821741
],
[
-0.64240075,
-0.6713594,
0.55562201
],
[
-1.29177354,
0.43263674,
0.06952594
],
[
0.74847292,
-3.32551183,
2.4200053
],
[
0.2941636,
-2.11496636,
0.31432906
],
[
-0.25336381,
-0.31195997,
-0.46056267
],
[
-0.06223345,
0.93320084,
-0.98666395
],
[
-0.81135765,
1.91234751,
2.07069003
],
[
0.46124305,
1.11955583,
-1.86166652
],
[
-0.34757831,
-1.99929781,
-1.24705934
],
[
0.58508185,
-1.05887174,
-0.1441234
],
[
-0.7735448,
2.20582915,
1.34636183
],
[
-0.91474782,
1.23186943,
0.44697226
]
] |
[] | null | null | null | null | null | null | 7.19553
| 2.547996
| null |
CO_1295650432987534191806742
|
12956504329875341918067426420144828451523339760076849030730057254392889976403849405179834298859917263069469772282303555525725583002815376716441735181577229
|
3263977332897377054493007995875471017138887777127502089571576726756994617863292608087213810464887439295590559753950566127220731287805949789535095385886292
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.80506592,
2.00396706,
0.83422569
],
[
-2.92613997,
2.11615372,
-0.51805687
],
[
-3.35594579,
2.97720835,
1.60281604
],
[
-2.52598669,
1.07174009,
1.39024966
],
[
-3.42822639,
3.41824621,
-1.10268498
],
[
-2.27365162,
1.38990897,
-1.47419649
],
[
-3.07911957,
3.65312771,
-2.43353778
],
[
-4.09442408,
4.3052524,
-0.44961789
],
[
-2.27175087,
3.14355311,
-2.79888469
],
[
-3.28440054,
4.49496631,
-3.15078577
],
[
-4.19640125,
3.98876103,
0.95637224
],
[
-4.93812052,
4.85221357,
1.24519469
],
[
-3.50193012,
3.03375656,
2.63959476
],
[
-2.71658436,
0.09049325,
-1.69003343
],
[
-1.96264572,
-0.94564936,
-0.85795484
],
[
-2.40494419,
-0.01770955,
-2.75576436
],
[
-3.76053307,
-0.08502149,
-1.57557305
],
[
-2.29160262,
-1.33473327,
0.41228548
],
[
-0.82109648,
-1.49345172,
-1.53194473
],
[
-1.58922199,
-2.47235828,
0.97288161
],
[
-3.12553847,
-1.09761223,
1.08602071
],
[
-0.63197261,
-3.16628574,
0.18179935
],
[
-1.89190284,
-2.94404013,
1.99047256
],
[
-0.16074926,
-2.61980305,
-1.00699218
],
[
-0.2188268,
-4.00931694,
0.67859859
],
[
0.45856976,
-3.36800902,
-1.68095149
],
[
-0.48268187,
-1.39437269,
-2.57976405
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1175"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1298/MD_1150214123185836159781298.json
| null |
{"dihedrals": [234.79, 267.4, 268.56], "hash": "1150214123185836159781298745902323889149127611752452694325552273005549149233516801037209200074683890380331577302381712227738106249143352176215301922831536", "id": "MD_1150214123185836159781298"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5050231970403666247842784
|
5050231970403666247842784424510645755131622414390020448173410270766327257044617282703474790505005690167000834228025199761303105886442158588608516829875858
| 2025-04-16T16:33:14
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.221333
|
[
[
-4.13499193,
-0.51813176,
-0.36323517
],
[
2.92382363,
-1.73583358,
-0.21568192
],
[
1.9854904,
0.92946507,
4.39617685
],
[
0.51678248,
-0.37096213,
-1.14951734
],
[
1.00203464,
1.65992361,
3.37905192
],
[
0.72182927,
-0.08076824,
2.7258779
],
[
-2.76513346,
0.45866568,
-3.11503681
],
[
-1.92760316,
1.54096171,
-4.50786998
],
[
-1.11384005,
-1.44252781,
3.019825
],
[
3.19667482,
-1.27407208,
1.37978104
],
[
1.12587144,
0.49506944,
-3.89201182
],
[
-0.63654707,
-0.02467128,
0.11580154
],
[
-0.66264565,
-0.4376096,
0.21498828
],
[
-0.05851302,
0.85754034,
0.79601325
],
[
-0.27685837,
5.84696607,
-0.09587247
],
[
0.53577391,
-0.95834615,
-0.58434838
],
[
0.40938646,
-1.95069113,
-1.68352658
],
[
0.03329585,
-2.52842409,
-0.75762625
],
[
-2.59216844,
0.75819881,
0.09105204
],
[
2.40742969,
1.60383187,
0.83551198
],
[
-0.42653854,
-1.00230976,
-0.58651825
],
[
1.00339094,
2.67093512,
1.73599581
],
[
-1.42419833,
-0.6068399,
-0.21241413
],
[
-3.350554,
-5.18118013,
-2.04018161
],
[
0.71785974,
0.1844103,
0.16080261
],
[
0.62109349,
1.20598574,
-0.39622613
],
[
2.16885523,
-0.09958611,
0.74918862
]
] |
[] | null | null | null | null | null | null | 6.498706
| 2.925473
| null |
CO_9820105590801081398684071
|
9820105590801081398684071020793022805868547921894010381243995902663900618332472330632109308550137373011489843873386990448115536077070601915809743875086286
|
8542058771890100391163640729002919792232440889458854756015188431046650925670584205210420744837035686994702421937902810308656370269383703985925681588221282
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.80831058,
1.03296005,
-0.1450654
],
[
-2.49633206,
1.25871242,
-0.08826242
],
[
-4.5663519,
1.18142181,
-1.44047826
],
[
-4.34576125,
0.8081747,
0.81674574
],
[
-1.7425586,
1.76002239,
-1.23307021
],
[
-1.63515591,
0.64386758,
0.78399777
],
[
-0.40310581,
2.26066756,
-1.09135744
],
[
-2.45081996,
2.09685464,
-2.18679702
],
[
0.0824669,
2.50921454,
-2.04922005
],
[
-0.17073535,
1.59787022,
-0.42195385
],
[
-3.78247881,
1.85066643,
-2.27199916
],
[
-4.10430276,
2.16277267,
-3.2669095
],
[
-5.62102705,
1.14154042,
-1.58538965
],
[
-1.91505096,
0.24553824,
2.17553153
],
[
-1.20722535,
-1.21560094,
2.43519732
],
[
-3.01470616,
0.30490565,
2.38347228
],
[
-1.61520374,
1.11749478,
2.93496375
],
[
0.00400588,
-1.19866662,
3.16232367
],
[
-1.69982869,
-2.30285395,
1.78013154
],
[
0.6803822,
-2.47512394,
3.18488994
],
[
0.42637561,
-0.28148043,
3.64459109
],
[
0.15760269,
-3.67430592,
2.63694394
],
[
1.74122221,
-2.39254511,
3.5922887
],
[
-1.04125742,
-3.44971903,
2.07678243
],
[
0.46974185,
-4.70117104,
2.76125912
],
[
-1.60995001,
-4.41802995,
1.87791512
],
[
-2.75174635,
-2.27870674,
1.28697705
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1561"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4621/MD_1059113495757437477944621.json
| null |
{"dihedrals": [166.58, 140.26, 292.26], "hash": "10591134957574374779446219579649340751201338837502754907592704017539049549867388816567100465180195062950109720634381517342553801790866552878082218533807949", "id": "MD_1059113495757437477944621"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5054491234428651520954051
|
5054491234428651520954051268342145980840861841531706968160163012538775277590795459038051769724900614743649504926774892345294296585375319157149507152277886
| 2025-04-16T21:30:02
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,655.882227
|
[
[
0.52534928,
-2.08630183,
-3.27939398
],
[
1.75711414,
-1.31097392,
2.17850575
],
[
-3.17921714,
1.65709613,
-0.92340927
],
[
0.06653931,
-1.72335282,
0.81463386
],
[
-1.50564362,
1.69659376,
0.16677581
],
[
1.0104237,
1.40274427,
1.64018904
],
[
-2.07712036,
-0.87028855,
-1.82171826
],
[
-0.07149816,
0.382157,
0.66725466
],
[
1.71697994,
1.80750749,
2.55913062
],
[
-0.02858239,
0.51062136,
-0.50215709
],
[
1.60611631,
-4.37618085,
-3.72057622
],
[
-0.31318497,
1.23704847,
1.20172613
],
[
0.79308416,
1.27899899,
1.19219973
],
[
-1.87874549,
-0.06432051,
5.03170905
],
[
-1.86453996,
-2.83572309,
-2.29853186
],
[
-0.08828406,
0.04700254,
-2.15603714
],
[
0.41534497,
-0.63018985,
-0.91874531
],
[
2.45152837,
-1.01905179,
3.86416225
],
[
1.5272932,
5.62387529,
-0.94711169
],
[
0.58468837,
4.7071769,
-4.15263819
],
[
-0.08197692,
-1.95896355,
-0.55195721
],
[
-1.4607053,
1.01695116,
-1.21121525
],
[
-0.46855666,
0.03774271,
1.67271568
],
[
0.58747488,
-3.22468663,
3.72116767
],
[
0.70463416,
-1.86811467,
0.8073733
],
[
0.13691078,
1.89215122,
-1.15750721
],
[
-0.86542655,
-1.32951923,
-1.87654488
]
] |
[] | null | null | null | null | null | null | 6.304267
| 3.04848
| null |
CO_2156974219269398311466605
|
2156974219269398311466605029805580775270023880083572251199470660249505288670689299735287131545646242162501055114220275619897572369309410006726946935378330
|
5614390053649493313844492950651999594643382144148665842794409197503366751169524546381764199635818690551854490918452045925989236326719817970796623099825069
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.43615165,
1.80497756,
1.96476249
],
[
-1.15237429,
1.44317277,
0.73187995
],
[
-0.51900134,
2.9541342,
2.68554628
],
[
0.56298627,
1.41744496,
2.0488798
],
[
-1.70679493,
2.52644937,
0.17444893
],
[
-1.23327444,
0.20418262,
0.02716152
],
[
-2.0922951,
2.55439659,
-1.1618746
],
[
-1.90764106,
3.67974377,
0.90599622
],
[
-2.52729273,
1.72151477,
-1.74945425
],
[
-2.77495718,
3.29658539,
-1.2006696
],
[
-1.46974327,
3.94487909,
2.18543398
],
[
-1.69757448,
4.92726739,
2.46352709
],
[
-0.01449631,
2.80497217,
3.60080399
],
[
-0.6905433,
-0.90902659,
0.72688464
],
[
-1.74029009,
-2.07291158,
0.86241207
],
[
-0.54103856,
-0.64878554,
1.88084404
],
[
0.31192092,
-1.14394464,
0.42933706
],
[
-2.83264136,
-2.06703767,
-0.13659031
],
[
-1.63457114,
-3.39146428,
1.74055198
],
[
-3.49225774,
-3.37334436,
-0.30564354
],
[
-3.05436438,
-1.00672286,
-0.47633354
],
[
-3.17078615,
-4.54029862,
0.28167447
],
[
-3.96271703,
-3.42873646,
-1.34109091
],
[
-2.31054738,
-4.50625355,
1.34445727
],
[
-3.87464288,
-5.21492243,
-0.17564356
],
[
-2.25498246,
-5.46746685,
2.01032616
],
[
-1.04762909,
-3.16561081,
2.72011432
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_811"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3156/MD_5584376147077748019693156.json
| null |
{"dihedrals": [183.62, 124.97, 189.86], "hash": "5584376147077748019693156429320961055205472678912194811434400595149861815493510598320652947693611409341374822415864696061506054451159210282322172169814709", "id": "MD_5584376147077748019693156"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1028609389729187834944445
|
10286093897291878349444454390672096116792108439152148588343813711228362920635337193650240322539030999278750277352149044261043998194680883125991958107469505
| 2025-04-16T17:25:54
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.765505
|
[
[
-4.5258726,
2.11323108,
3.05637096
],
[
1.32351292,
-1.66490039,
-3.22767211
],
[
1.55923138,
-1.29802866,
0.59616102
],
[
1.69445164,
-0.49803713,
-0.77322433
],
[
-0.49854972,
0.8008245,
0.31719515
],
[
1.36965212,
2.02991546,
1.34294479
],
[
2.16838043,
-4.7431266,
5.50164753
],
[
0.69128795,
-1.17846726,
1.69863172
],
[
-1.24725865,
1.27244919,
-4.72026628
],
[
-0.52200936,
2.35000802,
-0.51653703
],
[
-1.86966309,
1.47873283,
-3.15618908
],
[
0.14081501,
0.4915088,
1.3841771
],
[
0.88313151,
-0.66417712,
-0.88023373
],
[
-1.88285079,
-3.75170376,
0.36079811
],
[
2.17237993,
3.02726717,
0.03310098
],
[
-0.37721138,
0.17154528,
-0.60649916
],
[
0.27503366,
1.11567258,
-0.20520213
],
[
-2.839453,
-0.7642385,
-3.66280624
],
[
1.02304629,
4.03324567,
-1.97963151
],
[
1.56719374,
2.85695659,
3.54965021
],
[
1.86689344,
0.11013938,
3.57438116
],
[
3.50718666,
1.6631684,
-3.34063168
],
[
-2.5170133,
-3.36284825,
-1.57492697
],
[
-2.83261032,
-4.05855173,
5.55128503
],
[
-0.41329242,
-0.25319185,
0.26429517
],
[
-0.5399525,
-0.14459753,
-1.24462064
],
[
-0.17645958,
-1.13279618,
-1.34219803
]
] |
[] | null | null | null | null | null | null | 7.580716
| 3.347715
| null |
CO_5135663243660444696712693
|
5135663243660444696712693714499989376892825389867109162115061084728697587064384207138479145687193079339574167206187435571832851875549635462796356691037013
|
1077887707435930965549326667555525023726118679721663415235380416434152631701625139650571841200798556381709901868255442699579484921476256675203745104373447
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.46225618,
2.5582765,
-0.53441903
],
[
-2.71829248,
1.98786527,
-1.46996323
],
[
-3.98888522,
3.9199404,
-0.67512692
],
[
-4.10398544,
2.07524452,
0.26191734
],
[
-2.36677998,
2.77759542,
-2.65280586
],
[
-2.48527998,
0.58163004,
-1.59849732
],
[
-1.533727,
2.28799106,
-3.61535586
],
[
-2.85197147,
4.00014488,
-2.85755857
],
[
-1.69245472,
2.35940257,
-4.52794543
],
[
-1.29914734,
1.25353748,
-3.39912436
],
[
-3.54500058,
4.52640612,
-1.80592227
],
[
-4.03945049,
5.39460636,
-2.27194214
],
[
-4.68179743,
4.39943334,
0.06842636
],
[
-1.35940276,
0.14396549,
-0.77774722
],
[
-1.87818319,
-1.00526084,
0.2181404
],
[
-0.80276608,
0.8873929,
-0.18774198
],
[
-0.72288132,
-0.50875566,
-1.41017803
],
[
-2.57809189,
-2.11760298,
-0.11907595
],
[
-1.36694228,
-0.89988586,
1.53139306
],
[
-2.98832723,
-3.00125979,
0.88792217
],
[
-3.09009057,
-2.21105616,
-1.28509239
],
[
-2.71758217,
-2.77588127,
2.28089682
],
[
-3.51942208,
-3.83811116,
0.78855659
],
[
-1.68927688,
-1.75000151,
2.46401813
],
[
-2.939736,
-3.48217189,
3.05590661
],
[
-1.27880322,
-1.60580579,
3.51225523
],
[
-0.85115445,
0.0270105,
1.94751989
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1744"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3132/MD_1225302234277171448233132.json
| null |
{"dihedrals": [109.07, 122.85, 221.35], "hash": "12253022342771714482331322584772876218921336991807141935157109552365639709087178633196059179404352408800971940488773668120536170668805602668488180037444219", "id": "MD_1225302234277171448233132"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1076327324591332582863234
|
10763273245913325828632348014148932968577412781019425080106638574063780270708989212808771994469676652327587612299778021385377713511742921425456664985483159
| 2025-04-16T16:45:12
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.418785
|
[
[
6.19904756,
2.31360255,
2.371183
],
[
-0.89434958,
-2.06997406,
-3.23981771
],
[
-1.97924958,
1.24791867,
-0.12292093
],
[
-3.36804791,
-1.07705464,
-1.16641435
],
[
-1.5829474,
0.51066297,
1.18330149
],
[
-0.13421593,
0.19869161,
-2.28122592
],
[
2.76261538,
-0.26817853,
-0.29382455
],
[
1.32080785,
-0.71592783,
0.22907475
],
[
-0.00102384,
-0.34686409,
0.1001849
],
[
-2.45427466,
0.09572153,
0.01910965
],
[
-1.71962533,
3.46906808,
-2.17074104
],
[
-1.06995788,
-2.08946365,
0.52794599
],
[
2.83085719,
-2.17894079,
1.06655894
],
[
1.62289086,
0.45768727,
1.09056973
],
[
-0.58223079,
1.4208396,
0.87472512
],
[
-0.61411724,
-0.87636016,
1.13050161
],
[
0.30230584,
-0.31240075,
0.60859685
],
[
0.8393806,
0.29506045,
-0.64609661
],
[
1.12235325,
-4.70046543,
-0.17160049
],
[
-2.80123136,
1.20408917,
3.08430732
],
[
0.69366343,
0.92498835,
-1.29258921
],
[
-0.96481879,
1.52942749,
0.25375008
],
[
1.16261532,
-0.39993457,
-0.78889782
],
[
1.08850836,
1.4644942,
-2.0451986
],
[
0.04404483,
-0.26885851,
-0.07310345
],
[
-0.76715832,
-0.79842919,
1.12218268
],
[
-1.05584184,
0.97060026,
0.63043856
]
] |
[] | null | null | null | null | null | null | 7.028759
| 2.467338
| null |
CO_1183867882628306063598141
|
11838678826283060635981417496666818205801050033179594117436953186017211069628711607472293179342834625252738810463893607957601111321948365769154207644889502
|
1624157753331976036161221567151320998728314599501597390460180395687274642700020522981688553437501137633852403176005646670469678090646346651931379411304361
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-4.14607238,
3.14249529,
0.29018491
],
[
-3.12649605,
2.19630318,
0.4805663
],
[
-3.69051786,
4.4720203,
0.56433741
],
[
-5.09537361,
2.97280412,
0.01208704
],
[
-1.75650393,
2.50519378,
0.70466966
],
[
-3.32580156,
0.86022387,
-0.00843379
],
[
-0.86531445,
1.48553748,
0.7322227
],
[
-1.42218809,
3.74122919,
1.05288905
],
[
-1.16472309,
0.69322106,
0.18909613
],
[
0.18856515,
1.65833329,
0.72774546
],
[
-2.34340312,
4.66539957,
1.03785747
],
[
-1.92166323,
5.76144838,
1.06430791
],
[
-4.5275995,
5.35662961,
0.32298522
],
[
-3.35224554,
0.66474352,
-1.60486074
],
[
-2.79698619,
-0.76922152,
-1.9221011
],
[
-2.71523348,
1.45518813,
-2.14077099
],
[
-4.38132027,
0.81928394,
-1.98652158
],
[
-1.72274142,
-1.06020004,
-2.75873887
],
[
-3.32872738,
-1.82968662,
-1.26078508
],
[
-1.18087865,
-2.31489948,
-3.17818618
],
[
-1.18588017,
-0.17107332,
-2.96608827
],
[
-1.71685473,
-3.40304227,
-2.45772106
],
[
-0.43909419,
-2.29757215,
-3.92062717
],
[
-2.75366507,
-3.13465403,
-1.49992474
],
[
-1.3850126,
-4.4187066,
-2.61064906
],
[
-3.15899048,
-4.02205263,
-1.10417283
],
[
-4.08382702,
-1.90859553,
-0.52390305
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1960"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3008/MD_7627076669924653365163008.json
| null |
{"dihedrals": [268.45, 149.4, 50.94], "hash": "7627076669924653365163008450900335028051267474655351035708245675496430059894485307037256825104852634520478596050267290677027322413872890025613837579906114", "id": "MD_7627076669924653365163008"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1076388174024855678513280
|
10763881740248556785132804107874023670246173710185282381378647247515417474311110746487544570706897917925673753893024096681902450511983161578086361631711654
| 2025-04-16T18:44:30
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.299687
|
[
[
0.67973813,
0.61431192,
-0.58881103
],
[
-1.20833733,
-0.90240495,
-2.27656886
],
[
1.01811388,
-1.86229232,
0.36181495
],
[
0.69858434,
-0.91852382,
0.129324
],
[
-5.46044515,
0.88585979,
-0.03834777
],
[
-1.275268,
-0.09517261,
-0.54493334
],
[
3.74902225,
-1.07710531,
-0.18710895
],
[
-0.89406733,
2.48614493,
2.13389344
],
[
0.16366972,
0.99846264,
0.17170875
],
[
-0.95591965,
-0.58611925,
-0.07302925
],
[
1.60646882,
-0.20346269,
1.1493459
],
[
0.19915167,
-0.31741168,
-1.27497626
],
[
1.04490127,
1.00202508,
0.16273082
],
[
-0.84800886,
0.39841239,
5.12240584
],
[
1.04086358,
-2.49414562,
-2.57805557
],
[
0.00890194,
1.71136676,
-1.69782264
],
[
0.908466,
-0.55941542,
-0.86129539
],
[
0.29090142,
1.90764169,
0.24121563
],
[
2.65124383,
-1.05034747,
-5.03983283
],
[
-3.88685915,
-0.3256525,
-0.88835279
],
[
0.28827585,
-1.44510625,
0.12790125
],
[
0.97327799,
-3.45798735,
0.80049275
],
[
0.55547228,
0.52129727,
1.76796177
],
[
0.41769269,
3.43317732,
0.47157863
],
[
-0.50220498,
1.53092199,
1.23366538
],
[
0.62578749,
0.06484949,
-0.61396151
],
[
-1.88942269,
-0.25932404,
2.78905707
]
] |
[] | null | null | null | null | null | null | 5.790703
| 2.577822
| null |
CO_8694715538106695930414512
|
8694715538106695930414512487102288450849999829831908851566892274392046474448268866081983378956987640311272741348512796835812078916453808761695020968703604
|
2869298049107933041127256556114038729482263540012802543739859567284162216406012092175160840675683543661899571785456236797094830550876024364817854141545220
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.84345414,
2.37625961,
0.73380966
],
[
-2.54247726,
1.85194962,
0.65357561
],
[
-4.15149166,
3.48350395,
1.57845175
],
[
-4.68992493,
2.1850632,
0.06079743
],
[
-1.40112492,
2.41760048,
1.30605969
],
[
-2.16263669,
0.85465313,
-0.24192597
],
[
-0.23730202,
1.86740472,
1.10293313
],
[
-1.70887888,
3.45012392,
2.02826803
],
[
-0.22286618,
0.93047736,
0.68149247
],
[
0.63810964,
2.3413832,
1.37021106
],
[
-3.03100797,
3.93618904,
2.23770694
],
[
-3.09635306,
4.62028577,
3.12884853
],
[
-5.24287571,
3.5751853,
1.76465308
],
[
-3.17675382,
0.57919107,
-1.29316272
],
[
-2.82726228,
-0.57351696,
-2.0592573
],
[
-3.31014988,
1.48949678,
-1.77828769
],
[
-4.14535658,
0.46908784,
-0.71021089
],
[
-1.9738448,
-0.3953296,
-3.2017137
],
[
-3.39197286,
-1.84017434,
-1.83294775
],
[
-1.57266784,
-1.39299999,
-4.11222239
],
[
-1.73628154,
0.70120042,
-3.37806435
],
[
-2.45151448,
-2.51868734,
-4.03294331
],
[
-1.24366925,
-1.26658374,
-5.1880076
],
[
-3.22297565,
-2.87901311,
-2.86659942
],
[
-2.30931856,
-3.34863264,
-4.83180107
],
[
-3.85201373,
-3.7659545,
-2.70915039
],
[
-3.94766355,
-2.13868939,
-1.03986088
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_2002"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6134/MD_9030881136045137999456134.json
| null |
{"dihedrals": [201.44, 188.47, 99.61], "hash": "9030881136045137999456134276821699532279655306842709321183798155751827615160229977435329218419946804214777992567344234762627832790263468366031681569195198", "id": "MD_9030881136045137999456134"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1075160534814454646271733
|
10751605348144546462717330877629900189725220018419806456738929780821566103392412067754698325026972763577403223846783662713886911757410699332646351943489182
| 2025-04-16T18:40:27
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.75987
|
[
[
-0.15528842,
0.28366503,
0.55623659
],
[
0.66466613,
1.42467921,
-2.34735012
],
[
5.19430548,
-3.55328368,
-2.17571595
],
[
1.18845597,
0.48278075,
-0.21659534
],
[
-1.25430881,
-2.79051373,
0.33550342
],
[
0.30307462,
-0.64565646,
0.88580554
],
[
-3.76196761,
-0.93023547,
0.54984279
],
[
0.62654692,
4.17409102,
0.01818752
],
[
0.65812571,
0.74440247,
0.26037055
],
[
0.45510237,
0.73462701,
0.9329195
],
[
-0.48204043,
-3.45858744,
0.18163146
],
[
0.18299419,
1.97400384,
0.25757006
],
[
-2.66332546,
1.41143943,
1.03294321
],
[
0.50424875,
1.23507952,
0.15255946
],
[
-4.580007,
-1.72639707,
0.53465119
],
[
-0.87442334,
-1.13457686,
-0.541353
],
[
0.2166819,
0.10778283,
-0.55524619
],
[
6.36746347,
2.52012602,
1.74422388
],
[
-1.43776514,
0.84629612,
-3.8886963
],
[
-1.4642088,
0.99321146,
-3.58972845
],
[
-1.96824701,
0.76410341,
-3.05816733
],
[
-2.83281708,
-3.41297881,
1.96477813
],
[
0.76457869,
-0.51984284,
1.42050842
],
[
1.67457371,
1.05622032,
0.65139601
],
[
-0.07373735,
-0.40458076,
1.58578162
],
[
0.21757099,
-1.24148812,
2.19607245
],
[
2.52974752,
1.06563281,
1.11187088
]
] |
[] | null | null | null | null | null | null | 7.066678
| 2.886723
| null |
CO_4309111312922227970609127
|
4309111312922227970609127699827609698568001644121041933358573421162622333772823078145233196138290792181049053333094408375745648908460737730069869915737684
|
4829501978441296906718211380555431289886733512810790411685092254199591074206167920305689941837897225366159236581911625930787240070557034061940675821506332
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.96624081,
2.47410534,
-1.04565034
],
[
-2.73234975,
1.90669416,
-1.42925073
],
[
-4.12425431,
3.91610671,
-0.77392174
],
[
-4.86105108,
1.81312532,
-0.86697105
],
[
-1.62996716,
2.82267632,
-1.88056327
],
[
-2.55629162,
0.59814287,
-1.80315635
],
[
-0.49314203,
2.37828568,
-2.67364611
],
[
-1.8066464,
4.01678621,
-1.49178398
],
[
0.44508115,
2.67406866,
-2.59642711
],
[
-0.72207506,
1.62735961,
-3.34680471
],
[
-2.92993285,
4.62128289,
-0.99345312
],
[
-2.79328477,
5.59264014,
-0.64738068
],
[
-5.00019397,
4.25317803,
-0.39284022
],
[
-1.44841533,
-0.06329168,
-1.11259847
],
[
-1.94325421,
-1.09795718,
-0.17076855
],
[
-0.78689956,
0.72559737,
-0.60885229
],
[
-0.84370917,
-0.55960984,
-1.86372278
],
[
-3.34954557,
-1.699159,
-0.47676575
],
[
-1.42037815,
-1.39957829,
1.07418561
],
[
-4.0142917,
-2.41186306,
0.44522095
],
[
-3.65172231,
-1.25551548,
-1.33055757
],
[
-3.31560426,
-2.6690333,
1.56993789
],
[
-5.04956649,
-2.63943064,
0.08585362
],
[
-2.09781761,
-2.25952335,
1.87554821
],
[
-3.8468546,
-3.3943825,
2.13945996
],
[
-1.59868415,
-2.31514617,
2.78429026
],
[
-0.60976571,
-0.85370831,
1.3740887
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1776"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7018/MD_2498101903562747578687018.json
| null |
{"dihedrals": [69.02, 110.87, 217.53], "hash": "2498101903562747578687018052665954513872414885376587704284408355011702294575833875460734425838199970843536379775535878974503344481583341395124750531518449", "id": "MD_2498101903562747578687018"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1028209149355209150905281
|
10282091493552091509052819686715367471830232508209024011471787950368118904764204984507521491967578068495148869824649830214575920660828335686920257725472068
| 2025-04-16T21:09:01
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.295495
|
[
[
-0.8367519,
5.44538459,
1.06100906
],
[
0.60616914,
-1.59301208,
1.71604686
],
[
1.47255093,
-3.11699744,
-0.112105
],
[
-0.1168207,
-2.17304083,
-0.04561042
],
[
-0.23882267,
-1.83864893,
0.06682346
],
[
0.08562606,
0.96942003,
-1.07787684
],
[
0.29133241,
-0.37026031,
-2.16955674
],
[
1.30928172,
0.85900946,
-2.88213581
],
[
0.11074785,
-1.11501507,
0.5282522
],
[
-1.02573038,
0.20900977,
2.27812173
],
[
-1.41607878,
2.36886206,
1.60542007
],
[
0.66554209,
0.51487472,
-1.48163274
],
[
-0.76768926,
0.68312321,
0.57797561
],
[
3.81904115,
-2.43421242,
0.10766904
],
[
0.22787018,
2.50699689,
0.39043354
],
[
-1.41566527,
0.3277738,
-0.31104238
],
[
-1.81006734,
0.96712271,
-0.14376545
],
[
-0.5296269,
-3.35406228,
-2.12188466
],
[
2.68290572,
3.92810786,
2.20157357
],
[
-0.7975155,
-1.03017467,
-0.43398971
],
[
-0.9386632,
0.76154536,
-2.65777389
],
[
-0.46765625,
0.3373861,
5.42903119
],
[
0.42127344,
0.23548255,
0.12302218
],
[
-0.43181884,
-2.78391499,
-1.40748829
],
[
0.6893502,
0.96659143,
-1.29928067
],
[
0.69043173,
0.70752391,
-0.09462346
],
[
-2.27921563,
-1.97887543,
0.15338757
]
] |
[] | null | null | null | null | null | null | 5.610535
| 2.641708
| null |
CO_6641079639014512048210827
|
6641079639014512048210827221839660700670162117251590916992524279082925924707177010534077168809693710484679706935551783457034478739414284540599891664001418
|
7791927548850701841469932330701078400801845298711154835130694746203582750125189470894521464692779229648848996791631647051325927844310117697238770053531893
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.11353946,
1.01968186,
-2.79907587
],
[
-0.4432287,
1.76880674,
-1.63997208
],
[
0.22463408,
1.87554331,
-3.89991832
],
[
-0.29005084,
0.00766043,
-2.90369533
],
[
-0.21710768,
3.19572657,
-1.45587652
],
[
-0.80993985,
1.12816769,
-0.41726421
],
[
-0.28182147,
3.80036552,
-0.21405541
],
[
0.10082655,
3.86404032,
-2.49348329
],
[
-0.6371382,
4.76450732,
-0.19409494
],
[
-0.44525997,
3.00982921,
0.35520087
],
[
0.39938914,
3.18471175,
-3.65797073
],
[
0.63390268,
3.89764883,
-4.39224002
],
[
0.64438595,
1.39125177,
-4.81784538
],
[
-1.93493468,
0.26488023,
-0.55479771
],
[
-1.73572699,
-0.93028442,
0.3728679
],
[
-1.77819249,
-0.190009,
-1.53588384
],
[
-2.82457442,
0.7552047,
-0.31736615
],
[
-2.1051457,
-2.13995496,
0.01588762
],
[
-1.2642776,
-0.8354117,
1.66179642
],
[
-2.08408193,
-3.28271748,
0.77326852
],
[
-2.26207056,
-2.49135793,
-0.94791674
],
[
-1.80690146,
-3.12761292,
2.06246129
],
[
-2.46091276,
-4.22256538,
0.35149406
],
[
-1.43259838,
-1.82847404,
2.60141139
],
[
-2.04249398,
-3.93513575,
2.84274095
],
[
-1.3548608,
-1.81841044,
3.68373106
],
[
-0.56400349,
0.12951132,
1.85051941
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_19"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3901/MD_4463057759553009385123901.json
| null |
{"dihedrals": [133.04, 144.98, 42.71], "hash": "446305775955300938512390109478463159420021409401402441302823392396037240813989238870189652061465254122224699237245433210993058676202163946633069011297553", "id": "MD_4463057759553009385123901"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1028984525767242246350737
|
10289845257672422463507378502237158480394224437700255311794286255362030104370865491471843497995475312758079318102695719479612501220528345530597579226640606
| 2025-04-16T15:44:13
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.618774
|
[
[
-3.20406785,
-1.07421288,
0.76276385
],
[
-1.00015529,
-1.09943236,
-0.82590179
],
[
2.10296711,
-1.6155199,
-1.18386007
],
[
1.01842153,
0.62615861,
-0.57591039
],
[
-4.13066553,
1.78569821,
2.01466872
],
[
2.22809456,
-0.34920115,
2.20765015
],
[
0.53720356,
-1.55857037,
-0.65756148
],
[
5.00511173,
0.99604795,
-3.52320486
],
[
-1.44089508,
-0.20514274,
0.371306
],
[
2.53732152,
1.51067403,
-0.12368379
],
[
-1.41047229,
-2.83110268,
-0.5048976
],
[
-2.09214881,
1.27313464,
1.82324751
],
[
0.62098519,
1.46595966,
1.04703068
],
[
-2.45555326,
0.64224452,
-3.37878403
],
[
0.00194261,
1.50660509,
-3.22985654
],
[
-0.7382754,
0.32292178,
1.41011599
],
[
0.68482714,
-0.51603874,
0.31529647
],
[
-0.57445623,
3.57638322,
3.32636542
],
[
-0.5331975,
-2.74542466,
1.95177075
],
[
-4.52446582,
-0.58202149,
-0.72485622
],
[
2.37537279,
-1.10832075,
0.56710112
],
[
2.10393348,
-0.18863739,
-0.36811006
],
[
2.22245995,
-0.4661205,
-0.16946386
],
[
-0.45247524,
0.41541165,
-1.43053849
],
[
0.54445224,
-0.35216191,
0.22159635
],
[
-0.42380289,
0.58093748,
0.6910737
],
[
0.99753779,
-0.01026934,
-0.01335753
]
] |
[] | null | null | null | null | null | null | 6.201309
| 2.692334
| null |
CO_3807658898889995583212598
|
3807658898889995583212598317305065032285396033574711540980954344852748888273042076331729954416255155084681980773057057811596911744386382103392152288668832
|
11669484223134160185642937190072991214253872945564060386434979245209919823521636064661009164105883652878204723926146431276669307560930154926520450064605686
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.25767974,
2.91594241,
0.69599339
],
[
-0.23570349,
2.0818692,
-0.3032162
],
[
1.31811318,
3.81714559,
0.56641498
],
[
-0.39556608,
2.85023124,
1.61240717
],
[
0.50133999,
2.0239792,
-1.51677972
],
[
-1.48111318,
1.40107805,
-0.41190681
],
[
-0.12188283,
1.5345184,
-2.65474367
],
[
1.40428784,
2.91590755,
-1.52256182
],
[
0.61242685,
1.39223139,
-3.37974154
],
[
-0.96157891,
0.85929552,
-2.54579043
],
[
2.06678264,
3.70826139,
-0.64126004
],
[
3.15122095,
3.80137313,
-1.07995622
],
[
1.68995149,
4.14081704,
1.49198892
],
[
-1.85438322,
0.45713386,
0.69243588
],
[
-2.24497222,
-0.8978759,
0.03920065
],
[
-2.83217693,
0.86807619,
0.83907896
],
[
-1.24160149,
0.5649744,
1.56582754
],
[
-3.48758891,
-1.08773759,
-0.7115465
],
[
-1.26196007,
-1.73737242,
-0.48257065
],
[
-3.79953027,
-2.3227071,
-1.13707536
],
[
-4.40130502,
-0.33772682,
-0.76623955
],
[
-2.96051112,
-3.39298735,
-1.11000414
],
[
-4.94115188,
-2.40019428,
-1.35729421
],
[
-1.59321746,
-3.08396899,
-0.86347941
],
[
-3.37138743,
-4.33452124,
-1.45900243
],
[
-0.81823319,
-3.80739321,
-1.20260692
],
[
-0.25477744,
-1.49149768,
-0.23439432
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_311"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5483/MD_1685783611293252613445483.json
| null |
{"dihedrals": [132.95, 231.22, 74.17], "hash": "1685783611293252613445483450980124983990612613326493152202542044210690623121191239755583917660679567751413724949843722291719008339339081939187461493429465", "id": "MD_1685783611293252613445483"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1077049035447508796063124
|
10770490354475087960631242577068304742864835050919594113245220846891656845077591854667035428215501784828924875324862847803043295558357415803668840756222102
| 2025-04-16T18:06:12
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.329913
|
[
[
4.43613282,
-1.4086427,
-0.66863632
],
[
-2.33851163,
2.56180949,
-0.51347655
],
[
-3.01654608,
2.47186551,
1.00465069
],
[
-3.51051057,
-0.42122258,
0.57110928
],
[
-0.16547913,
-1.69836339,
2.57477575
],
[
1.17173948,
-1.98275271,
-0.18720186
],
[
-2.44172016,
0.30613402,
-0.8847983
],
[
0.51336658,
0.34145647,
2.21140151
],
[
2.85741342,
0.24741459,
-0.08819359
],
[
-0.26281866,
-0.08986369,
0.1158664
],
[
2.61234022,
0.67297126,
-5.52314146
],
[
0.06505158,
-0.41910997,
1.50804642
],
[
0.43990859,
-0.97459726,
-1.21831069
],
[
1.21224108,
-0.64171224,
1.4383962
],
[
0.92164397,
-2.61739773,
-0.96448677
],
[
-1.29616519,
0.11996714,
0.32202286
],
[
-0.34178217,
0.52737653,
-0.2940931
],
[
-4.19260185,
-3.02623153,
-0.88699794
],
[
-0.99951263,
4.11334234,
3.21711304
],
[
-0.39405609,
-0.8591432,
1.45770557
],
[
0.35763676,
0.46021666,
-0.91847056
],
[
-0.12657385,
1.58557561,
-0.45421863
],
[
1.31868335,
-0.0349363,
-1.21318895
],
[
0.49411377,
0.1978764,
-0.0714329
],
[
0.75479658,
0.43965879,
0.74564329
],
[
0.69836933,
1.21345378,
0.52660717
],
[
1.23284046,
-1.08514528,
-1.80669055
]
] |
[] | null | null | null | null | null | null | 6.146731
| 2.520376
| null |
CO_4831713740921542483739665
|
4831713740921542483739665972653534550225138530142876586269458058577593283668725958801338350665805901095646945292260276422574757459239854449222183461976738
|
11580187084301865905807498382586612518705699294973779288802688842496940461465418999864180760986595386302825940948747310733347033561046248376947881871919388
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.09047367,
0.50659289,
2.55409678
],
[
-0.75634118,
0.77992117,
1.23863521
],
[
-0.03447954,
0.24327452,
3.55426736
],
[
-1.94030459,
0.00779225,
2.79148421
],
[
0.59109671,
1.02150319,
0.84139983
],
[
-1.75881478,
1.31640572,
0.33501116
],
[
0.99457139,
1.08571728,
-0.4575412
],
[
1.48541111,
0.89697829,
1.78811434
],
[
1.94844771,
1.16122423,
-0.5434971
],
[
0.51855316,
1.75129819,
-1.05357161
],
[
1.16414991,
0.68828058,
3.19513728
],
[
2.09319118,
0.95016016,
3.6545308
],
[
-0.35549253,
0.33220121,
4.63633983
],
[
-2.02672782,
0.37882686,
-0.77127694
],
[
-3.17381707,
-0.53353185,
-0.32940065
],
[
-1.03810615,
-0.11945608,
-1.04242397
],
[
-2.30508885,
0.95422643,
-1.63988793
],
[
-3.85349245,
-0.20796658,
0.81712841
],
[
-3.41468809,
-1.92464938,
-1.07397891
],
[
-5.13145887,
-0.99363074,
0.87749077
],
[
-3.70717539,
0.46937432,
1.65722892
],
[
-5.44750299,
-2.16536692,
0.14459843
],
[
-5.91223312,
-0.74447064,
1.68316031
],
[
-4.53901717,
-2.68953803,
-0.82222368
],
[
-6.464132,
-2.61956771,
0.12323283
],
[
-4.79245254,
-3.67643101,
-1.31392888
],
[
-2.49080647,
-2.1584244,
-1.48513353
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_472"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8465/MD_7422169366104895654498465.json
| null |
{"dihedrals": [84.7, 90.69, 198.95], "hash": "7422169366104895654498465981984284313661853690798351784964755593272321001470214782898835436326091015835555992598145899850351126340061171155104287752468201", "id": "MD_7422169366104895654498465"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1076841881707551271454383
|
10768418817075512714543832048377958743091388017602975869987792826925294236412644073486319229646216981687050449973015594960015451133487544808284948829861659
| 2025-04-17T17:56:16
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.313476
|
[
[
-0.9420769,
-2.14802275,
-2.6225479
],
[
-0.42230652,
1.84186888,
1.32090672
],
[
1.34753863,
-0.73195452,
-0.05543644
],
[
0.68058446,
0.51986211,
2.02716607
],
[
1.21706094,
-2.73457348,
-1.54239546
],
[
0.95131647,
2.37698744,
0.21846924
],
[
0.76977285,
0.18881784,
-6.54224198
],
[
0.29428558,
-0.1831853,
-1.35034994
],
[
-1.96363314,
0.35671744,
0.88029959
],
[
0.27019252,
0.41348687,
7.11584386
],
[
-0.42661828,
0.98046673,
-2.59147287
],
[
-0.73814531,
0.3866923,
1.22420799
],
[
0.24905768,
0.06196592,
2.29681255
],
[
-0.12626401,
1.18192459,
-1.64425148
],
[
-0.72058272,
0.05852316,
-2.16320955
],
[
0.05758529,
0.40905574,
0.50453792
],
[
-1.92842561,
-1.66560594,
2.12558945
],
[
4.18581994,
-0.46366571,
2.039363
],
[
0.09507226,
0.57960187,
1.23352614
],
[
1.72149568,
4.53376274,
0.04303541
],
[
-2.20232658,
-1.8186039,
-0.57269603
],
[
-4.9191267,
-0.66717184,
1.93791062
],
[
0.32078518,
0.68880425,
-0.02273027
],
[
-0.4821958,
-1.6804145,
-1.31486883
],
[
1.37152161,
-2.53925162,
-2.09865682
],
[
1.0737219,
-1.17428652,
-0.67798505
],
[
0.26589058,
1.22819819,
0.23117407
]
] |
[] | null | null | null | null | null | null | 7.132966
| 2.827057
| null |
CO_5288443703739606339193795
|
5288443703739606339193795825362196713532383637954215382306943194778421433938666061186184752901948131024501536768293603291999386021388028528566971255428074
|
7473798815654354892020399859704686554881331463130782893750323739207266295710998375269551531742001243502890095092088261817004292472647178503419285201365404
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.48177073,
3.00279836,
-0.54024854
],
[
-2.76262543,
2.09044372,
0.22332425
],
[
-4.01726297,
4.19151154,
-0.02224392
],
[
-3.74697033,
2.72777659,
-1.64708791
],
[
-2.52537174,
2.54269224,
1.59105147
],
[
-2.19776628,
0.89068382,
-0.14792583
],
[
-1.66659657,
1.62525503,
2.23411601
],
[
-2.99807236,
3.63391672,
2.18009725
],
[
-0.71883576,
1.43670015,
1.80579038
],
[
-1.75277434,
1.67384882,
3.13297215
],
[
-3.67758358,
4.44457357,
1.34552339
],
[
-3.71625419,
5.49285138,
1.57414551
],
[
-4.43876272,
4.79555119,
-0.89563434
],
[
-2.97115475,
-0.01226437,
-0.83586541
],
[
-2.23499504,
-0.94311305,
-1.69106168
],
[
-3.71614264,
0.42929472,
-1.523598
],
[
-3.45918216,
-0.57489522,
-0.13744213
],
[
-1.3076892,
-0.58503829,
-2.66771117
],
[
-2.97616069,
-2.12832048,
-1.95479513
],
[
-0.70157139,
-1.72300211,
-3.36826347
],
[
-0.56228037,
0.33329582,
-2.48796815
],
[
-1.34323471,
-2.8291871,
-3.61055586
],
[
0.27990695,
-1.6620057,
-3.81799676
],
[
-2.61818017,
-2.91813768,
-2.96822249
],
[
-1.01580943,
-3.61139444,
-4.15407791
],
[
-3.50122093,
-3.52287523,
-3.19503179
],
[
-3.85381276,
-2.53517835,
-1.42178775
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1994"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9441/MD_3963699159643166964789441.json
| null |
{"dihedrals": [134.36, 154.06, 157.36], "hash": "396369915964316696478944163968510320403495528926065418084799024893775121519584069120678066270151456648002096648354228959973266943437341480080347066208644", "id": "MD_3963699159643166964789441"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5062900323046225736304723
|
5062900323046225736304723319812757104106467072755881488386127639926596146456835837074254216241411554748309425270007088846907445556203326458370182997047836
| 2025-04-16T16:30:10
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.992646
|
[
[
-1.21690223,
-0.98308646,
2.27995477
],
[
-0.86877265,
4.22918706,
-2.60149308
],
[
0.95744213,
2.53071617,
-2.55206966
],
[
0.44773104,
-0.4725607,
-0.53519513
],
[
0.66908966,
-2.28790208,
-1.90416952
],
[
0.41704535,
0.32110138,
1.95899308
],
[
-0.39008805,
-3.45390223,
0.36198159
],
[
0.55145542,
0.62201898,
1.18445619
],
[
-1.18663089,
0.21193228,
-0.14549406
],
[
0.83747865,
1.83389896,
-0.06267711
],
[
-3.01997053,
-3.6823795,
0.16389933
],
[
2.07037869,
1.35830262,
1.03156217
],
[
0.88660087,
-0.63063857,
1.68080975
],
[
2.6470922,
-1.23726844,
2.60960284
],
[
3.37855377,
1.83734453,
0.97293815
],
[
-1.02397843,
0.71091606,
0.17987228
],
[
-1.03684275,
0.10548593,
-3.62992812
],
[
-2.82538461,
-1.09555611,
-0.1350549
],
[
-3.59539609,
-0.82690609,
1.10107723
],
[
3.15437312,
1.58788927,
-0.87330322
],
[
5.02816048,
1.1463263,
0.18657261
],
[
-1.79391917,
-0.73480117,
-2.00945831
],
[
0.29916888,
1.09221618,
0.59039157
],
[
-1.37010349,
-1.08115718,
0.32751065
],
[
-1.35151532,
-0.97020157,
0.5858812
],
[
-1.75634804,
-1.33894283,
0.77873829
],
[
0.091282,
1.2079672,
-1.54539858
]
] |
[] | null | null | null | null | null | null | 5.160549
| 2.799514
| null |
CO_1920579959847552310944103
|
1920579959847552310944103541557652166926223047010242347474409095176357860785873720415656389158596839597152338349683595644598143416564337190514398125984469
|
7392518149670428386294332243368856595074259961116036282680627494932420380581875550103214814292230406206649337804553928685035561021904808401890927680143144
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.38194298,
0.3943167,
1.72224023
],
[
-1.62143713,
1.32204276,
0.79419877
],
[
-0.59117741,
0.64508447,
2.83685834
],
[
-2.05386596,
-0.45683261,
1.76949684
],
[
-1.18622358,
2.73184887,
1.10082414
],
[
-2.26342758,
1.01164104,
-0.42718859
],
[
-1.62607839,
3.94928161,
0.51032654
],
[
-0.12411346,
2.81446781,
1.87192778
],
[
-1.12657047,
4.67768597,
1.02702649
],
[
-2.65099033,
3.77791138,
0.4908248
],
[
0.21336247,
1.84135973,
2.70558364
],
[
1.08219814,
1.73484622,
3.26231309
],
[
-0.56395166,
-0.18402249,
3.47522928
],
[
-1.76066334,
-0.15403765,
-1.06886868
],
[
-2.20936395,
-1.5504561,
-0.62388953
],
[
-0.62421011,
-0.22592124,
-1.0509372
],
[
-2.01707269,
0.05902695,
-2.02188373
],
[
-1.3348316,
-2.45623074,
0.00377782
],
[
-3.42772594,
-1.99872535,
-0.79811503
],
[
-1.69804823,
-3.69308542,
0.58191123
],
[
-0.40061671,
-2.14539471,
0.00141813
],
[
-3.00040049,
-3.95853111,
0.64046439
],
[
-1.02036782,
-4.54631406,
0.76053618
],
[
-3.77444983,
-3.17730237,
-0.19931441
],
[
-3.19386299,
-4.94865803,
0.94701064
],
[
-4.71780689,
-3.40842857,
-0.60421453
],
[
-4.35586517,
-1.4951017,
-0.97312922
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1306"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2427/MD_9260960933142920422632427.json
| null |
{"dihedrals": [134.25, 80.65, 68.17], "hash": "9260960933142920422632427444694558169841706628167682980592489100843898031647409937779148089160576224356730861298936579481830866550247297114602582856299460", "id": "MD_9260960933142920422632427"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5085158248982803955045561
|
5085158248982803955045561055406177802740340882896728219962593198687083495409039692609752644696495902656301962150595676567135872048532298877633255966751856
| 2025-04-16T16:26:57
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.546315
|
[
[
-3.62111166,
-2.71263332,
0.91362926
],
[
5.67877539,
-1.12509693,
-1.92586993
],
[
2.50158964,
0.67043295,
-0.55070736
],
[
-0.82523052,
1.61587253,
-0.06825481
],
[
1.22492946,
-1.55701032,
2.21522682
],
[
-0.22788829,
1.41078539,
-0.92262243
],
[
-1.4328762,
-1.84156814,
1.6447743
],
[
0.97891013,
-1.97001403,
-1.17537903
],
[
-2.28537457,
0.43520903,
-0.28286787
],
[
1.61359124,
2.84289868,
-1.96164451
],
[
-0.4110294,
1.12973885,
-0.86663253
],
[
-0.17062881,
-0.95580365,
-0.12017286
],
[
-3.07311266,
1.22492895,
0.94886372
],
[
1.05417257,
2.29414893,
0.5970691
],
[
-0.24894783,
-2.85528025,
-0.94244211
],
[
-0.50370017,
-0.15091712,
0.13425209
],
[
-0.0207899,
-0.52916467,
1.2584357
],
[
1.53166114,
0.61081364,
0.52345126
],
[
1.78122826,
0.29218616,
0.64814852
],
[
0.8231826,
0.47122912,
1.39894364
],
[
-0.81860838,
1.31356717,
0.15651899
],
[
-2.59564397,
-1.16821736,
0.91290117
],
[
0.05478116,
0.97982772,
-0.0775775
],
[
2.77932101,
-0.78359599,
-3.56780286
],
[
-0.30597336,
0.82545719,
0.28201498
],
[
-3.4646203,
0.22253223,
0.94046037
],
[
-0.01660658,
-0.69032675,
-0.11271612
]
] |
[] | null | null | null | null | null | null | 6.101091
| 2.424365
| null |
CO_1303487467078630600089111
|
13034874670786306000891116026786258388075051395444518281435133248130629186593409305858675764482220257641427483749850490902831527540876877579883227070926385
|
6543349482527612762628625713462304940990062275874658094723381968962151883396551835794618709664556711507574865885148707154089248045912157611117211172435322
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.08528963,
2.33324457,
0.59290814
],
[
-1.91408722,
1.83559341,
0.2808842
],
[
-3.26404096,
3.48307129,
1.31837054
],
[
-3.77151339,
1.45805222,
0.47090215
],
[
-0.7824281,
2.71350981,
0.48806122
],
[
-1.78505023,
0.4927506,
-0.18098255
],
[
0.53892124,
2.13630041,
0.1677366
],
[
-0.90192538,
3.84767717,
1.24870755
],
[
1.20664339,
1.75879984,
0.90155481
],
[
1.13607412,
2.74506995,
-0.25326031
],
[
-2.11463557,
4.19354855,
1.6723874
],
[
-2.15737718,
5.20085632,
2.15219138
],
[
-4.11473746,
4.01220956,
1.12712068
],
[
-1.71041261,
0.13259784,
-1.64625927
],
[
-2.83729983,
-0.74308868,
-2.02270951
],
[
-0.705678,
-0.3036217,
-1.79309341
],
[
-1.72275245,
1.03760133,
-2.34029401
],
[
-2.60277947,
-2.00881079,
-2.69520677
],
[
-4.1702684,
-0.41254811,
-1.68157792
],
[
-3.63824175,
-2.86710691,
-3.08600706
],
[
-1.57614896,
-2.4606654,
-2.8510569
],
[
-4.8440069,
-2.52536415,
-2.54754745
],
[
-3.48435066,
-3.88371795,
-3.5017418
],
[
-5.13539596,
-1.39142445,
-1.71329429
],
[
-5.59090171,
-3.32290613,
-2.71942762
],
[
-6.06208952,
-0.977424,
-1.69650692
],
[
-4.3719424,
0.60688297,
-1.30017306
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1934"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1972/MD_5542211366444347674491972.json
| null |
{"dihedrals": [274.26, 240.97, 49.63], "hash": "5542211366444347674491972780230777638783403848261382863126349258732176672109093429931487678611456330816834289066112035679747607927201792760884858298662345", "id": "MD_5542211366444347674491972"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5104157581339732433147507
|
5104157581339732433147507769122404936115197851977337351990160497123238028322550257849936545910051170302817179367430764599046399216304909650367648217836577
| 2025-04-16T21:44:51
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.31754
|
[
[
0.4088867,
-0.08303803,
0.11760831
],
[
1.4661124,
1.89793215,
-1.16747125
],
[
0.37265735,
-0.97545853,
2.49423551
],
[
-0.15166596,
-0.7299365,
0.0408866
],
[
-1.15166745,
1.27944518,
3.04958719
],
[
-1.19998505,
-4.47200908,
-0.24337442
],
[
-0.89671845,
-0.78666638,
-0.16969477
],
[
-1.47782822,
2.32127176,
-0.85441643
],
[
1.43823629,
-0.69233239,
0.48567817
],
[
0.27730135,
0.68832799,
-0.23144687
],
[
0.02965193,
-0.70357466,
-0.91817967
],
[
0.76988174,
-0.25221852,
-0.33042727
],
[
-0.57676532,
0.67628314,
-2.0130661
],
[
1.79274562,
0.74328239,
-0.79926506
],
[
-2.39639133,
0.16188564,
3.35551941
],
[
0.69681151,
0.39286784,
1.12595278
],
[
-1.14086997,
-0.207016,
0.41090248
],
[
-1.318551,
3.65490742,
-7.29351129
],
[
-4.29234938,
3.55115823,
-4.01914218
],
[
-2.25798039,
0.68242981,
3.5009956
],
[
1.09068594,
-1.25602677,
-0.17938904
],
[
1.04957979,
-0.12180971,
-0.37532311
],
[
0.63213857,
-1.02013085,
0.06567327
],
[
2.67608494,
-3.98486991,
6.65178933
],
[
0.68510244,
0.27302763,
-1.19165705
],
[
2.19528297,
-0.49135581,
-1.55009951
],
[
1.27961299,
-0.54637603,
0.03763535
]
] |
[] | null | null | null | null | null | null | 8.263911
| 2.643357
| null |
CO_1286821822251537571329580
|
12868218222515375713295805029504793411248133219036979773147483503743072866477054668080872166703950001984635087717510946259408217861224449365530651796534488
|
9301555785923127020417656206517296551534945422192611568027754394945468041932128671657320001841347653622929159909340207466853319023051875547594075274789540
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.45900378,
1.78086083,
0.27089056
],
[
-2.68169749,
1.93626221,
-1.09545641
],
[
-2.65491357,
2.79566215,
1.19814195
],
[
-1.96598368,
0.90017011,
0.62348342
],
[
-2.83867254,
3.24637592,
-1.5845763
],
[
-2.36630915,
1.07555443,
-2.06417069
],
[
-3.00041188,
3.78116863,
-2.9040851
],
[
-2.90724598,
4.16911925,
-0.61341001
],
[
-4.02516687,
3.87527582,
-3.15453173
],
[
-2.75090996,
4.73878934,
-2.7261823
],
[
-2.97315431,
4.04564336,
0.70929702
],
[
-3.36450297,
4.88909504,
1.30839861
],
[
-2.45218915,
2.54213849,
2.31540966
],
[
-3.1426849,
-0.27174775,
-1.8643482
],
[
-2.47253644,
-1.21280955,
-0.84106633
],
[
-3.34501034,
-0.67872015,
-2.90181033
],
[
-4.05739255,
0.10961046,
-1.47576116
],
[
-3.12252853,
-1.2974017,
0.55182563
],
[
-1.21366194,
-1.83104182,
-0.97745377
],
[
-2.49157361,
-1.83852496,
1.5731637
],
[
-4.03848668,
-0.63081371,
0.691591
],
[
-1.28137931,
-2.38500743,
1.41990552
],
[
-3.01441813,
-1.59268125,
2.51677992
],
[
-0.68932445,
-2.24640906,
0.13263749
],
[
-0.87356063,
-2.85119358,
2.34239107
],
[
0.21818337,
-2.72937812,
0.33972164
],
[
-0.8684917,
-1.68858748,
-1.99070785
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1161"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6451/MD_1301059349371053409646451.json
| null |
{"dihedrals": [220.69, 278.07, 294.75], "hash": "130105934937105340964645113147810278005428049234995032988108995540535820711325208155702016931500040076275210948852142440072091594880862252053355895278009", "id": "MD_1301059349371053409646451"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1029353127747440337209926
|
10293531277474403372099265970743534832826547851224423057194490892632333945737763879856965543989712560060413459386054401847032060372971013782265211301164166
| 2025-04-16T19:04:44
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.060769
|
[
[
-0.56102214,
-2.04448367,
-1.89757645
],
[
0.42333426,
2.41279808,
-0.74700351
],
[
-2.72499212,
0.29056879,
-0.88175773
],
[
0.52386178,
1.33093411,
0.56546068
],
[
0.06606218,
-1.44925807,
0.45327503
],
[
-0.89120054,
0.01764797,
1.77983129
],
[
-0.70009985,
-2.21303753,
1.00239209
],
[
-1.45135479,
-1.25434056,
1.39354312
],
[
-0.0316674,
2.38369936,
1.16533635
],
[
0.56304984,
1.40824701,
-1.92730952
],
[
3.78803324,
0.31129563,
-0.93465504
],
[
0.08762369,
-0.16700351,
-0.38782499
],
[
0.25345441,
-0.45421063,
0.6453125
],
[
0.92739767,
0.12796976,
-1.91818975
],
[
3.86059264,
-0.07475289,
1.05696048
],
[
-0.8761733,
-0.07315067,
0.65736694
],
[
-1.41722967,
-0.0694331,
0.07727869
],
[
-0.64887433,
4.23692492,
-0.70168805
],
[
-4.26104842,
-2.20617588,
-0.74557021
],
[
-0.88165221,
-1.05829624,
-0.32065153
],
[
1.19438464,
-0.7704889,
1.19436662
],
[
2.91212181,
-0.81608565,
-0.22186831
],
[
0.79673832,
0.46659473,
-0.37773724
],
[
2.46490598,
2.46659216,
1.10980313
],
[
-2.43529666,
-0.15003504,
0.24285284
],
[
-2.03648479,
-3.16628277,
-0.56199195
],
[
1.05553574,
0.51376259,
0.28004453
]
] |
[] | null | null | null | null | null | null | 4.855885
| 2.399795
| null |
CO_1195467054269801306567941
|
11954670542698013065679414792972793566927846890783878820465138947717077424177447114354029388184341723343882411358756259532116210821192308527568831956591922
|
7375964545112020179073538536219690347881909769823463164577675220556990228315971556253850715123786238806639439124084544733305311638241363397503571998569261
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.01237879,
1.10712103,
1.272388
],
[
-1.04075125,
1.15069193,
-0.11858752
],
[
-1.39146953,
2.2807376,
1.97912851
],
[
-0.98175477,
0.04873457,
1.64650645
],
[
-1.19226017,
2.48128113,
-0.72313786
],
[
-0.71751362,
0.25468887,
-1.1485526
],
[
-0.83056122,
2.59830562,
-2.04728535
],
[
-1.65616695,
3.5485059,
-0.07969177
],
[
-0.59442205,
1.72540142,
-2.60540775
],
[
-0.66858673,
3.55772882,
-2.14686636
],
[
-2.04032932,
3.30125154,
1.25481346
],
[
-2.53893618,
4.11565859,
1.79467957
],
[
-1.6270273,
2.28395012,
3.02502082
],
[
-1.47094099,
-0.95436491,
-1.26151278
],
[
-3.03948695,
-0.82619479,
-1.50258968
],
[
-1.16952818,
-1.61529046,
-0.44816881
],
[
-0.84722939,
-1.39450964,
-2.09016186
],
[
-3.72859612,
0.35037374,
-1.36705832
],
[
-3.76978908,
-1.94762195,
-1.56824479
],
[
-5.08082884,
0.47198103,
-1.08354453
],
[
-3.40282384,
1.3440389,
-1.7605371
],
[
-5.87182576,
-0.65647828,
-1.23933786
],
[
-5.63645146,
1.36988051,
-0.81375477
],
[
-5.20588973,
-1.82939305,
-1.58261516
],
[
-6.89352253,
-0.58201458,
-1.13819193
],
[
-5.71989572,
-2.684938,
-1.69909343
],
[
-3.51395328,
-2.99994814,
-1.73799704
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_2104"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8963/MD_9868440814728329264138963.json
| null |
{"dihedrals": [230.25, 60.11, 182.11], "hash": "9868440814728329264138963577469221063566551495951121626714913237148658836451244779602534681912511816177791730921966690230072595852562896873232009007649509", "id": "MD_9868440814728329264138963"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1078039526785267349768998
|
10780395267852673497689987961895566929246989013516696568956579242574312680101545038047769613628001567644621501144811988468640503656078825227819393464883952
| 2025-04-16T17:31:19
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.825305
|
[
[
-0.17879398,
-3.21198687,
-2.11427855
],
[
0.83304734,
-3.63643766,
1.36689455
],
[
2.20022127,
5.68624521,
1.08321021
],
[
-1.13744653,
0.64694482,
-0.29453388
],
[
-1.60546943,
0.71707105,
-3.31261242
],
[
-1.2462933,
0.48762736,
0.07233616
],
[
0.86184015,
2.91918216,
1.31270236
],
[
-3.47696331,
-0.45672801,
-4.9333563
],
[
0.27346057,
0.03563366,
-0.09267545
],
[
0.32751918,
-2.74833667,
0.33830764
],
[
1.21365154,
-1.30953149,
7.57006004
],
[
0.82608007,
0.09557497,
-0.83913717
],
[
0.79731169,
0.43347854,
0.08632992
],
[
3.75630914,
-1.92021116,
0.37660818
],
[
0.31170657,
3.93578996,
-5.89407553
],
[
-3.31003343,
0.61001271,
-1.48621169
],
[
-0.08921253,
1.00132806,
1.84292357
],
[
-2.28735129,
-2.66537074,
6.46742844
],
[
-1.59416311,
-1.71903225,
0.58995416
],
[
2.05769704,
0.43109158,
-0.09025116
],
[
1.94606861,
1.47011769,
-3.11856019
],
[
-2.38602066,
3.97548866,
-0.99175817
],
[
-1.24614719,
-0.19689192,
-0.39216736
],
[
0.91800047,
-4.68272248,
2.78824414
],
[
0.20421472,
-0.85839236,
1.41104963
],
[
0.32770648,
0.06709345,
-2.34287268
],
[
1.7030599,
0.89296173,
0.59644156
]
] |
[] | null | null | null | null | null | null | 7.777765
| 3.457295
| null |
CO_2406299448467236522676638
|
2406299448467236522676638529718291919203107291828391744131203993853096957957778644482067451962521594375166164317360513370932424090245186025285780799882625
|
6240783876400724032632546870381092843788258796480043178034113665407751852049869942606723166653359117652522536010579080791037998181035221991137980192727167
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.36148028,
2.1599118,
0.03433924
],
[
-0.34967458,
1.94243977,
-1.17371839
],
[
0.81529594,
3.37250424,
0.12497055
],
[
0.7666961,
1.33086804,
0.66417463
],
[
-0.60255262,
2.94506292,
-2.0259516
],
[
-0.69348482,
0.60350519,
-1.41121415
],
[
-1.55888423,
2.86326842,
-3.10742261
],
[
-0.02527138,
4.16704232,
-1.8951544
],
[
-1.69494442,
2.04164124,
-3.6692601
],
[
-1.68620936,
3.85871315,
-3.50102809
],
[
0.68383341,
4.42150477,
-0.92507818
],
[
0.83043482,
5.44070107,
-0.5552921
],
[
1.22447811,
3.6467714,
1.08529356
],
[
-1.84320974,
0.26788858,
-0.54828886
],
[
-1.80285136,
-1.21814007,
-0.07003827
],
[
-2.63232746,
0.70745981,
-1.0102834
],
[
-1.64760356,
0.82573524,
0.31380556
],
[
-1.02015994,
-2.02901403,
-0.90726051
],
[
-2.64852091,
-1.54865693,
0.93406525
],
[
-0.85867028,
-3.34175627,
-0.37574058
],
[
-0.57291147,
-1.69370868,
-1.73383524
],
[
-1.40622983,
-3.75297726,
0.84314484
],
[
0.02322116,
-3.91864878,
-0.74350586
],
[
-2.36849183,
-2.77492619,
1.45134797
],
[
-1.37751944,
-4.8028894,
0.9769922
],
[
-2.81279306,
-3.03908005,
2.50415525
],
[
-3.71301901,
-1.20020143,
1.05770611
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_397"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9770/MD_1231429398031577561529770.json
| null |
{"dihedrals": [253.65, 213.6, 166.91], "hash": "12314293980315775615297707409655758357950372822963510719621219201498992502295256479976547695155252676420377436730699712121370747304865702291487069332417265", "id": "MD_1231429398031577561529770"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1076518859526756085212108
|
10765188595267560852121083704138209635908642413107333012845047618688423943010555247369578884499477283510248874471474305031419452411813275800754368743992877
| 2025-04-16T16:56:41
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.591726
|
[
[
2.64253117,
-2.89431527,
-0.03636267
],
[
0.25693454,
-0.52125061,
0.93655073
],
[
-0.98322887,
1.16518196,
-1.46605739
],
[
1.01410032,
0.76740803,
0.65058507
],
[
-2.49070358,
1.67698512,
2.28163675
],
[
-0.11477887,
-1.14535712,
-1.19289323
],
[
-5.68280092,
-0.58581462,
-6.83476065
],
[
0.24638158,
-0.16693635,
-1.94748852
],
[
0.58862588,
0.40022948,
1.13187074
],
[
4.25614058,
-0.0617756,
5.15559324
],
[
1.02939233,
-0.79433581,
1.80846118
],
[
0.32421869,
-0.31039112,
-0.85819447
],
[
-0.47781321,
0.66417734,
0.77025504
],
[
-1.75454276,
0.57272538,
-0.90356029
],
[
-2.98375066,
1.82692594,
-2.45069205
],
[
3.31337673,
0.85241817,
1.45924168
],
[
-0.90947986,
0.59908866,
0.17013604
],
[
0.34287841,
-3.07858171,
3.1573304
],
[
7.54615138,
0.22486779,
-5.07699025
],
[
1.06908834,
2.00320018,
-0.13426655
],
[
0.3346548,
0.95909946,
-0.87588508
],
[
-1.44807102,
-0.07575334,
3.70700599
],
[
0.0941664,
-0.50564614,
-1.77862874
],
[
-4.18199177,
-1.60529242,
2.55926248
],
[
0.50936706,
0.06953043,
-2.10663657
],
[
-1.85246178,
0.89504496,
-0.24587444
],
[
-0.6883849,
-0.93143279,
2.12036157
]
] |
[] | null | null | null | null | null | null | 9.097846
| 3.079524
| null |
CO_9331405824720106458054428
|
9331405824720106458054428126045363036582638879417229451299994740543078577915706981508433851633581588763010850365224675266112314701054468331854247114841682
|
3420588140918733648339356905635840206354982140416587217513764952571717940656272593362688774120976757957048535181606889225657441645385340831081711086864768
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-2.56930526,
1.23384879,
-0.62264114
],
[
-1.21284565,
0.72587703,
-0.61445535
],
[
-2.83941214,
2.08933977,
0.41455959
],
[
-3.36400469,
0.70989103,
-1.22618213
],
[
-0.16688319,
1.32529139,
0.16859036
],
[
-0.84265134,
-0.50539794,
-1.13547831
],
[
1.16272735,
0.97952886,
0.03566074
],
[
-0.55095102,
2.19951329,
1.18074088
],
[
1.24942187,
0.36477707,
-0.79170762
],
[
1.75882071,
0.9570218,
0.71727172
],
[
-1.84000114,
2.61313786,
1.20669819
],
[
-2.11626016,
3.23478726,
2.09310709
],
[
-3.86771205,
2.39107881,
0.41735351
],
[
-0.60877356,
-1.69340822,
-0.26167388
],
[
-1.6719351,
-1.84934748,
0.79331876
],
[
0.23776506,
-1.57269337,
0.2855332
],
[
-0.37922912,
-2.54687886,
-0.93984487
],
[
-1.58497188,
-1.60924272,
2.12740926
],
[
-3.03425859,
-1.72778735,
0.24699233
],
[
-2.75568938,
-1.77724267,
2.97045095
],
[
-0.69645255,
-1.85096147,
2.74376775
],
[
-3.97186702,
-1.73615315,
2.34950085
],
[
-2.68828814,
-1.67154869,
4.10691123
],
[
-4.08361956,
-1.60520172,
0.96675332
],
[
-4.79694126,
-1.78885125,
3.15223535
],
[
-4.94474102,
-1.94059849,
0.45222421
],
[
-2.99263174,
-1.560622,
-0.90962737
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1444"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8597/MD_5665849532298248997528597.json
| null |
{"dihedrals": [67.39, 44.35, 47.67], "hash": "5665849532298248997528597693267566972261525249129407836583846684160584281623059108517503020984459844026148373193503186543233558779802373938681352575541591", "id": "MD_5665849532298248997528597"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1078930509227100328058078
|
10789305092271003280580789266958229949435476948952999703625591858123749055409292926037719878788888263480275923902210845298072332030108990663231293690945860
| 2025-04-16T17:45:46
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.710706
|
[
[
1.87203631,
0.24742639,
-2.76977368
],
[
-2.43054801,
0.06281226,
3.6612238
],
[
-6.0632736,
2.83104366,
3.08001214
],
[
0.28695188,
-0.78366162,
1.41799509
],
[
0.4553747,
-0.8981319,
-1.73228849
],
[
1.62727417,
-1.75676663,
-0.34180415
],
[
-1.2281164,
1.78541249,
0.28384549
],
[
0.95805446,
-0.08032177,
-1.13613785
],
[
0.65117592,
-0.44059767,
-0.54295219
],
[
-0.96256736,
0.00142462,
0.47803811
],
[
2.49913514,
-0.32738693,
-0.40263303
],
[
0.75369859,
-1.74947934,
0.41410451
],
[
2.1728607,
-0.7821613,
-1.62040607
],
[
2.49995298,
0.15537164,
-5.61845984
],
[
-3.30906209,
1.4807488,
6.31277046
],
[
-1.10629927,
-0.3108404,
2.52561381
],
[
-1.16351511,
0.93494823,
0.23768497
],
[
0.05803404,
-2.19734672,
-2.31538166
],
[
-0.59010655,
0.22278617,
-2.00032725
],
[
-0.68782739,
0.29772396,
0.2429293
],
[
1.01104114,
1.16826918,
-0.20933488
],
[
1.13525983,
0.78592584,
-3.43280901
],
[
0.54322383,
-0.56621679,
-2.28140145
],
[
1.50340552,
0.62391398,
7.86265126
],
[
-0.65841904,
-0.75212835,
-0.22480291
],
[
-0.38659289,
0.15818685,
-1.07318635
],
[
0.55884851,
-0.11095465,
-0.81517012
]
] |
[] | null | null | null | null | null | null | 8.02937
| 2.847253
| null |
CO_8825943995379057320061341
|
8825943995379057320061341938240327748627163647797517839031035881660293100742704302585873124671692182645539047920171615504250858584123605242468457340071437
|
2141448602404933084469474248881852325023363235931909991803512888209120894201437246721393406961369933040382257535559653788033564583422262418626853824972293
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.67028398,
1.2754265,
2.58061447
],
[
-1.11690806,
1.17998414,
1.26013739
],
[
-2.60189532,
2.22125861,
2.78991052
],
[
-1.17610808,
0.73363188,
3.32983402
],
[
-1.79646837,
1.92332289,
0.31411048
],
[
-0.09940718,
0.38497821,
0.96732979
],
[
-1.3622193,
1.62505709,
-1.03184919
],
[
-2.87103158,
2.72406295,
0.52877098
],
[
-1.92429942,
2.30798853,
-1.55602393
],
[
-0.35030597,
1.74300923,
-1.21939956
],
[
-3.3221712,
2.93206585,
1.76370438
],
[
-4.04619829,
3.81014313,
1.85360088
],
[
-3.21489783,
2.40260821,
3.79921007
],
[
0.10051028,
-0.97435971,
1.60312902
],
[
-0.83705242,
-1.95112094,
0.86409121
],
[
0.4636874,
-0.83743759,
2.57185451
],
[
1.11924112,
-1.28982709,
1.15387232
],
[
-0.78242009,
-2.19896139,
-0.4506925
],
[
-2.0929095,
-2.26044413,
1.51773047
],
[
-1.87505977,
-2.75288241,
-1.08525868
],
[
0.1014043,
-2.34945688,
-1.03288785
],
[
-3.12790178,
-3.02209429,
-0.53899168
],
[
-1.83863824,
-2.82227821,
-2.11637352
],
[
-3.24573235,
-2.72581275,
0.72552757
],
[
-3.94016551,
-3.16005527,
-1.21714508
],
[
-4.0623394,
-2.93421251,
1.43667313
],
[
-2.31200683,
-2.03087706,
2.58487869
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_698"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7343/MD_1211022208212725720977343.json
| null |
{"dihedrals": [220.12, 80.07, 260.69], "hash": "12110222082127257209773433973667396769021653072782024752149953476657590591084280373280679416712214062779952408623858062086758745146693706370973093986736632", "id": "MD_1211022208212725720977343"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1078242328226341102260280
|
10782423282263411022602807534222025105576421979553882838725992247447146891743585953258353498302859085234350510369507155815843116366057488606627545534840683
| 2025-04-16T18:09:14
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,658.07123
|
[
[
-0.82850204,
-2.3603696,
1.80223356
],
[
0.51754155,
-0.50904009,
-2.35616002
],
[
1.22796314,
1.52578151,
0.62007523
],
[
-1.07983084,
0.83181559,
-2.67107863
],
[
-1.12885197,
-1.09814741,
3.62252527
],
[
-1.24470758,
-0.55350685,
0.07297179
],
[
1.17433787,
-3.83931867,
-0.02402975
],
[
1.14142579,
-2.27047139,
-0.67224682
],
[
0.06128045,
0.82654392,
-0.00349897
],
[
-0.91214481,
2.5481853,
-0.84535815
],
[
-1.47667832,
4.16994955,
-0.92874805
],
[
0.77054818,
-0.46706941,
0.59371599
],
[
0.80308874,
-0.23130438,
1.04595982
],
[
4.53831387,
0.0026605,
0.27947537
],
[
-2.03918449,
-0.52336407,
0.20630029
],
[
-2.31765593,
-0.28543168,
-1.33583931
],
[
0.17308769,
-0.14156977,
0.27253402
],
[
-0.42275446,
3.47956689,
2.26796521
],
[
-0.28805255,
1.12670203,
0.94118847
],
[
-0.12049334,
2.55257819,
0.12841485
],
[
0.44814903,
-1.13819774,
-2.61814418
],
[
-0.13340502,
-2.65091546,
0.18083941
],
[
1.53657383,
-1.297434,
0.1157957
],
[
0.87935712,
1.95991889,
-2.13946103
],
[
-0.94245245,
0.36421908,
-0.2380102
],
[
-0.29366565,
-1.08935572,
1.10221037
],
[
-0.04328782,
-0.9324252,
0.58036975
]
] |
[] | null | null | null | null | null | null | 4.546912
| 2.4225
| null |
CO_4150290972951054099848981
|
4150290972951054099848981344119195315277944360447394812320669618958634624879439690014350239605800061374834275171221957486829027419313071862147408697460980
|
12148033576548259800772449468728390413062311115730380727328370186246714556750941131847735377569053586155653019772845942026534470056936762490286690528876790
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.68220171,
2.08418131,
0.57119069
],
[
-2.63379934,
2.33047151,
-0.39884616
],
[
-1.20982303,
3.18594766,
1.19339708
],
[
-1.41635847,
1.1797328,
1.27823489
],
[
-2.83134582,
3.69751017,
-0.97604534
],
[
-3.21095459,
1.30161692,
-1.12432813
],
[
-3.839674,
3.9498511,
-1.85192272
],
[
-2.4154423,
4.75498842,
-0.24501626
],
[
-4.25630112,
3.15445667,
-2.33374426
],
[
-4.01284333,
4.88138711,
-1.98776488
],
[
-1.56253708,
4.40435938,
0.76622164
],
[
-1.33696031,
5.34842635,
1.26368041
],
[
-0.56014826,
3.13511697,
2.0202806
],
[
-3.80427228,
0.15435924,
-0.43064195
],
[
-2.87440447,
-1.14215067,
-0.60933684
],
[
-4.72436446,
-0.04551854,
-0.84532345
],
[
-3.95638816,
0.41639475,
0.61705196
],
[
-3.24696605,
-2.35475587,
0.08912303
],
[
-1.88470943,
-1.2781074,
-1.57821786
],
[
-2.54628349,
-3.55902045,
0.03769789
],
[
-3.86871176,
-2.11235234,
1.08309933
],
[
-1.26493241,
-3.43055694,
-0.57285665
],
[
-3.17318505,
-4.24131245,
0.6050849
],
[
-1.0297164,
-2.38274019,
-1.42263585
],
[
-0.45558228,
-4.18989891,
-0.44516942
],
[
-0.15587473,
-2.23013592,
-2.10942982
],
[
-1.66614256,
-0.42277898,
-2.26542593
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1150"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4358/MD_6073253136885338142744358.json
| null |
{"dihedrals": [216.3, 252.53, 342.54], "hash": "607325313688533814274435866025164039686008303431953622327327728713556352579857485568256860331209715445103591815498445069305451074622424872453319956644390", "id": "MD_6073253136885338142744358"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1078482106937480733949088
|
10784821069374807339490885692947249437960175245951001195058865339766531474462654850139322924079935787088581056242324792393551190825898590612522454452498609
| 2025-04-16T16:29:25
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.533774
|
[
[
-2.76470171,
1.56370064,
-0.11495441
],
[
3.39331403,
-1.74151587,
-2.24450323
],
[
3.69613773,
-1.97523394,
1.16523137
],
[
-0.09463014,
0.36335932,
-0.09255974
],
[
0.39458667,
-0.0087297,
-1.2282849
],
[
-0.74561239,
-1.52614174,
2.13389263
],
[
0.57117126,
-3.18439317,
3.17347309
],
[
-3.0611349,
2.60422043,
-0.57322211
],
[
-1.26673849,
1.50945415,
-0.88075188
],
[
-0.76177336,
1.32237879,
0.53531884
],
[
1.01553175,
-2.28980848,
-1.63301019
],
[
2.04402631,
0.44110192,
0.69678439
],
[
-3.27171214,
0.6741883,
0.92482239
],
[
1.7092832,
2.29794649,
-0.55339518
],
[
-0.67115183,
0.66099284,
-0.09553695
],
[
-2.88789773,
1.32339293,
-0.19266672
],
[
0.40825693,
-1.30602321,
-1.57334082
],
[
0.62127543,
0.64423351,
-0.55213434
],
[
1.50563294,
-3.49471938,
-1.46692683
],
[
-2.37154289,
2.06487047,
-4.29814593
],
[
1.06320537,
-0.37225622,
1.04008025
],
[
1.62086012,
-0.3351602,
0.53667283
],
[
0.25727712,
-0.72540633,
2.31122016
],
[
-2.27589367,
5.1906016,
-0.8759085
],
[
-0.00146075,
-1.0469764,
0.16439813
],
[
1.21913167,
-2.22523858,
2.44782098
],
[
0.65455945,
-0.42883817,
1.24562666
]
] |
[] | null | null | null | null | null | null | 5.734915
| 2.758256
| null |
CO_8989722047717426711301290
|
8989722047717426711301290011825033661215562838220979270661051869530344036939080590451032499202477738318249066440923638133459590730226372524415269765856787
|
2207537667248023468165178716337644634664336955638598944802117352426021085294407879357122543336354758967421809085339563000280094474942618725576611232830382
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.7653703,
2.9610879,
-0.04629971
],
[
-2.60952145,
2.50187616,
-0.48133327
],
[
-4.48391574,
3.97313026,
-0.86226818
],
[
-4.25819324,
2.42086869,
0.76602061
],
[
-1.98734115,
3.08038711,
-1.70302534
],
[
-1.95396057,
1.3376718,
-0.16039584
],
[
-0.7636468,
2.65254263,
-2.28772507
],
[
-2.61130488,
3.97350336,
-2.38372292
],
[
-0.36923939,
2.69530242,
-3.2053557
],
[
-0.43586969,
1.70300993,
-1.99334624
],
[
-3.90836206,
4.46453696,
-1.9757555
],
[
-4.68924103,
4.79011132,
-2.74715928
],
[
-5.48439161,
4.06999923,
-0.75443908
],
[
-2.43221024,
0.3628684,
0.91141629
],
[
-2.29343465,
-1.04892186,
0.40163537
],
[
-3.45147032,
0.31824028,
1.08478989
],
[
-2.06279266,
0.76118985,
1.92840444
],
[
-2.75333585,
-1.39283765,
-0.88544685
],
[
-2.00796678,
-2.0402476,
1.2950015
],
[
-2.40279924,
-2.65470531,
-1.3300453
],
[
-3.28613416,
-0.70710417,
-1.6068243
],
[
-1.97318931,
-3.66360454,
-0.53757574
],
[
-2.55076137,
-2.71866633,
-2.4920025
],
[
-1.73413667,
-3.43183724,
0.79995642
],
[
-1.5806408,
-4.50640674,
-1.06470779
],
[
-1.25533783,
-4.16362737,
1.30551911
],
[
-1.90787524,
-1.68416326,
2.28865309
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1825"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4717/MD_7690756690332642630444717.json
| null |
{"dihedrals": [189.0, 137.05, 147.63], "hash": "769075669033264263044471712742066857973147972980432137892121919258051572377196496821690855626060608171888061902707788124974156208597572766580130162101588", "id": "MD_7690756690332642630444717"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5098660130094526463016862
|
5098660130094526463016862825960207290070925687849572364185249363963974286971365538444286549367549973080981324821384490276062825040574699899839639417416256
| 2025-04-16T16:44:56
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.501579
|
[
[
-2.93009214,
-1.73708117,
-1.78560968
],
[
2.5691302,
1.33264711,
1.34451375
],
[
2.53310463,
-0.48201373,
0.66980331
],
[
2.87825234,
-1.04851927,
2.46620841
],
[
-2.25831136,
1.65896449,
-1.10189531
],
[
-0.92348245,
-1.07282112,
-2.22456944
],
[
-3.21243305,
0.63883569,
-1.79542324
],
[
2.92470034,
-5.34638102,
2.17399016
],
[
-0.45027579,
-0.16638965,
0.21918479
],
[
3.14587607,
0.97988103,
0.22552196
],
[
-3.20118517,
4.35789589,
-0.55663983
],
[
-0.08022207,
0.73999666,
-0.73573594
],
[
-0.24173675,
-1.02017889,
-0.23908647
],
[
-2.80264062,
0.31920939,
0.88674053
],
[
-0.43744619,
-0.9013659,
0.96768812
],
[
3.28331182,
-0.02066079,
0.99623926
],
[
0.73521868,
1.12704359,
-0.97055448
],
[
2.97778045,
0.34959744,
-2.72638691
],
[
-5.04326314,
0.86742643,
0.7303973
],
[
-2.92251344,
1.77622612,
4.23597258
],
[
-1.09981811,
0.2776977,
1.29354383
],
[
-1.6245609,
-3.19209977,
-3.85709066
],
[
0.19879124,
-1.46656379,
-1.7769487
],
[
2.43315998,
1.68314527,
1.70246819
],
[
1.42825837,
1.16695953,
0.87988649
],
[
0.80340794,
0.2972528,
-0.38128768
],
[
1.31698913,
-1.11870405,
-0.64093035
]
] |
[] | null | null | null | null | null | null | 6.470231
| 3.056134
| null |
CO_5602018772797547645913689
|
5602018772797547645913689200313908864558863720052268375053927591800577008458109363650172913808046735985833441978532116922558069329918658234438439149497171
|
2887045585957814374629412217637767079588552682639492099253504205125725034468441264235162081746377569969969211789762774314607434709430156152910412836437514
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.89037705,
3.00145414,
-0.49657489
],
[
-1.42005761,
1.62968068,
-0.19813354
],
[
-1.34711647,
4.09395225,
0.17002509
],
[
-2.85974087,
3.21711688,
-1.28825412
],
[
-0.21797755,
1.46706164,
0.64257884
],
[
-1.85303399,
0.38068243,
-0.51916559
],
[
0.13711473,
0.23690962,
1.21913335
],
[
0.3903793,
2.61913938,
0.92119896
],
[
1.04315543,
0.10711887,
1.64406352
],
[
-0.7512225,
-0.39377927,
1.22027095
],
[
-0.1029859,
3.763131,
0.85120791
],
[
0.42812596,
4.46728725,
1.50001624
],
[
-1.62939883,
5.1657513,
0.12129398
],
[
-2.25018576,
0.14035378,
-1.89439592
],
[
-3.73347558,
-0.17441549,
-1.88847064
],
[
-2.14500486,
-0.78202668,
-2.47555396
],
[
-2.05128542,
1.00638683,
-2.46025796
],
[
-4.10672183,
-1.2009613,
-2.813628
],
[
-4.52533354,
0.04212605,
-0.80667896
],
[
-5.17397933,
-1.98034277,
-2.74088802
],
[
-3.37224333,
-1.37366835,
-3.69082838
],
[
-6.06951409,
-1.66874383,
-1.59788402
],
[
-5.61729441,
-2.6877313,
-3.35515787
],
[
-5.87377848,
-0.65865684,
-0.76479204
],
[
-7.04303469,
-2.28487419,
-1.69286147
],
[
-6.64197262,
-0.47416825,
0.01409551
],
[
-4.57029046,
0.92361056,
-0.10223467
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1890"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8365/MD_2450394163221715386578365.json
| null |
{"dihedrals": [224.08, 244.6, 12.9], "hash": "2450394163221715386578365247287515539057133822028670701160911112137870339242270130622194820865625617518317602512645509118979824552216863685602243702580666", "id": "MD_2450394163221715386578365"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5098472705090721165302358
|
5098472705090721165302358735744155493213344904391466565401386452855702046037556403735460432586198076684800088705488233830642142428731737948493940189929164
| 2025-04-16T16:49:48
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.444048
|
[
[
0.23029982,
-2.99321393,
2.47848449
],
[
0.52375952,
5.86305482,
-1.05403062
],
[
-0.0066322,
2.23472228,
0.67448426
],
[
-0.32635733,
1.03976188,
-2.17945979
],
[
1.54925725,
-0.66750326,
-1.7182244
],
[
0.28550167,
-0.54435355,
1.38301521
],
[
-2.37214452,
-1.4452041,
-0.32448341
],
[
-1.99155042,
-2.5648304,
2.3067474
],
[
1.84481188,
2.14542778,
-0.5485047
],
[
0.00534176,
-0.81340148,
0.82319355
],
[
-1.35775356,
-2.65032549,
1.12720341
],
[
0.03580824,
3.34682386,
-0.93177652
],
[
1.01509552,
-0.00087296,
-1.55049945
],
[
-1.77220747,
-1.92073651,
-1.49700425
],
[
0.91049246,
0.39264757,
2.05873648
],
[
0.21390797,
1.40696261,
-1.23600437
],
[
0.57275873,
0.58728888,
0.42702745
],
[
-2.69909482,
-2.39214943,
-0.74910841
],
[
-1.03911613,
-0.45172504,
-0.25638947
],
[
4.08619237,
3.14860813,
2.26142515
],
[
0.76456258,
-0.62241545,
0.26172241
],
[
-5.59256512,
-0.669989,
-2.57816706
],
[
2.92863413,
1.02984512,
-1.14653913
],
[
2.9958463,
-3.90810589,
2.73371558
],
[
0.76139699,
0.50697453,
0.84585824
],
[
0.00812309,
0.72363176,
-0.83569722
],
[
-1.57436873,
-0.78092275,
-0.77572487
]
] |
[] | null | null | null | null | null | null | 6.194563
| 2.848488
| null |
CO_2246224836859746760227441
|
224622483685974676022744140783435950744499257656580866685853674644387228603758834133789363285646918250214002524674966371406864089570229249803317054655305
|
1416752938482075811892614840436134427585146992374409956417836224617370443723813527112484471560549711634127898407759832352655575183895043811715835919065087
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-3.55722065,
2.90838,
-0.70420089
],
[
-2.69952526,
2.03522297,
-1.38117763
],
[
-3.58714142,
4.22088174,
-1.00652495
],
[
-3.94471118,
2.46464898,
0.30367625
],
[
-1.70508509,
2.74793782,
-2.1299526
],
[
-2.63532182,
0.75922784,
-1.10774896
],
[
-0.6113753,
1.95874071,
-2.60174351
],
[
-1.64727869,
4.08762475,
-2.54326754
],
[
-1.05656151,
0.95918756,
-2.61008388
],
[
-0.37043224,
2.32986508,
-3.54233291
],
[
-2.63666412,
4.75727931,
-1.94710663
],
[
-2.85927893,
5.69106331,
-2.27419433
],
[
-4.26432342,
4.80762321,
-0.30695607
],
[
-2.19547507,
0.57199253,
0.27943281
],
[
-2.45039612,
-0.87882512,
0.33209752
],
[
-2.78578411,
0.89196704,
1.17296685
],
[
-1.14557831,
0.78491726,
0.29172128
],
[
-3.78018813,
-1.35344129,
0.31424255
],
[
-1.33398858,
-1.53672765,
0.8308328
],
[
-4.21229577,
-2.79510006,
0.50953457
],
[
-4.56471472,
-0.59741802,
0.04423583
],
[
-2.92612668,
-3.45478409,
0.95075322
],
[
-5.31858735,
-3.19215307,
0.75717791
],
[
-1.71404097,
-2.83057308,
1.02185715
],
[
-3.04876349,
-4.55483505,
0.9500144
],
[
-1.01503286,
-3.55079307,
1.53073887
],
[
-0.33436736,
-1.07724539,
1.13231301
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1789"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8747/MD_7635509591142038748838747.json
| null |
{"dihedrals": [101.85, 170.82, 130.29], "hash": "763550959114203874883874771294957443357076223957469057939827186433347389519933021349821548583533072809885216809453749360333132903396035581111337868966043", "id": "MD_7635509591142038748838747"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5135571162882495637282879
|
5135571162882495637282879498171006747676507596455932614034307014889673478394027518882722667912576292429033996776612061046820247479593303361847595572557946
| 2025-04-16T17:16:57
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,656.692851
|
[
[
-1.78827205,
-2.43202481,
-1.74841773
],
[
-2.86564648,
-2.49571068,
4.00825961
],
[
4.07401104,
3.29788577,
-3.91637533
],
[
-0.36200317,
0.52953152,
1.41765834
],
[
-2.48785792,
-0.85278524,
1.54663134
],
[
3.4041664,
3.80358672,
-2.44122876
],
[
0.90355551,
0.73227686,
-1.51221416
],
[
2.22576963,
-0.72344754,
-0.89218609
],
[
-0.17873952,
0.15354247,
-0.75987882
],
[
0.0422191,
-0.1136691,
-0.31081846
],
[
-1.51996667,
0.29214552,
0.81207081
],
[
-1.83870161,
0.21647874,
-0.91376657
],
[
1.39642691,
-0.58995129,
3.69856094
],
[
-2.35895667,
-1.91736288,
0.06349141
],
[
0.04971828,
0.75953411,
-0.49654611
],
[
0.84975608,
0.87362648,
0.52483929
],
[
0.57426706,
-0.26343162,
1.00682253
],
[
0.16138783,
0.93925883,
-0.14363368
],
[
2.14519276,
-0.33770656,
3.89731607
],
[
-2.65536994,
-2.3114723,
1.29681715
],
[
-0.15678687,
-0.44095407,
-1.44002928
],
[
-0.05082019,
-0.27606484,
1.77108651
],
[
-1.11307232,
0.71874164,
-0.46383347
],
[
5.46462846,
-0.55382247,
-2.93587937
],
[
0.20171143,
1.17271285,
-0.97764289
],
[
-1.47149685,
-0.02292516,
0.36859116
],
[
-2.64512024,
-0.15799294,
-1.45969446
]
] |
[] | null | null | null | null | null | null | 6.543058
| 2.660556
| null |
CO_1221731547361877987000827
|
12217315473618779870008275985187829496361812171596083072981253861292833453952117061837301302929547325360593364363057983305704542078081101469313925867585941
|
10474040465433544296152280376843204761503742824593866786298353908909921034217564299759714987679994478167317999069284894401363491782326692292690037288457926
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.12952851,
1.52849636,
-3.53899079
],
[
-1.02056158,
1.28330176,
-2.23094011
],
[
-0.17740793,
2.24158907,
-4.15876363
],
[
-1.71509535,
0.93306165,
-4.28360307
],
[
-0.15121622,
2.04450213,
-1.40007204
],
[
-1.94921073,
0.2167876,
-1.57477581
],
[
-0.38809578,
1.99759329,
0.00892039
],
[
0.71694062,
2.81687397,
-1.99040644
],
[
0.35533382,
2.0748955,
0.70273408
],
[
-1.1987922,
1.4909801,
0.32868584
],
[
0.93732318,
2.71087763,
-3.34794761
],
[
2.02858705,
2.95890977,
-3.53673218
],
[
-0.37751002,
2.43110412,
-5.38984549
],
[
-1.13575445,
-0.89862725,
-1.22222
],
[
-1.20769091,
-0.98343461,
0.32266202
],
[
-0.23864011,
-1.07065874,
-1.81040835
],
[
-1.78519644,
-1.68659381,
-1.69619153
],
[
-0.14792915,
-0.8102433,
1.25179187
],
[
-2.56744647,
-0.96364846,
0.71539435
],
[
-0.425358,
-0.65686269,
2.58202137
],
[
0.92734349,
-0.67342371,
1.1240903
],
[
-1.8215666,
-0.90797323,
2.96453362
],
[
0.41300326,
-0.82760528,
3.31087471
],
[
-2.97979604,
-0.92390596,
2.13844101
],
[
-1.98561934,
-1.31274571,
4.01393713
],
[
-3.88029381,
-1.31753059,
2.50420953
],
[
-3.10764627,
-1.24526347,
-0.10985622
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_110"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9579/MD_1464790926559488611499579.json
| null |
{"dihedrals": [285.24, 116.18, 51.0], "hash": "1464790926559488611499579714583945851597277961725373215882291887528930912635724817967430177625535561870181777743512807316507591273562063541027676932292730", "id": "MD_1464790926559488611499579"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5110089963738692180497493
|
5110089963738692180497493128371878471686294597217723117593733602143544990440022664177574123569352090560286578020526966076857109503704043911394035950403334
| 2025-04-16T15:23:08
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.703451
|
[
[
-1.51429919,
1.17695516,
-3.06643272
],
[
3.77604752,
-2.57715934,
-0.43260247
],
[
-0.52468398,
-2.01061475,
2.73824854
],
[
0.04992993,
2.02680714,
0.91535962
],
[
-1.4670508,
-0.62225442,
-1.64646631
],
[
-0.59161069,
0.58619288,
-0.21836035
],
[
-1.05324336,
-4.86528314,
0.25959124
],
[
3.08013445,
-0.80458581,
4.5123563
],
[
2.39193265,
0.93834654,
0.24900286
],
[
-3.27965366,
3.80539456,
-0.2246617
],
[
-1.86585596,
3.57534528,
-3.44599962
],
[
0.63050336,
-0.63905657,
0.10957491
],
[
0.28204144,
-0.26980331,
-0.76976371
],
[
1.14681032,
-0.53495473,
2.99468602
],
[
2.76325299,
-1.60026013,
-0.42416764
],
[
-1.67637286,
-0.7552681,
-0.4614001
],
[
-0.46333317,
0.54598909,
-0.47448001
],
[
1.17031123,
1.44072509,
0.89109574
],
[
2.40250341,
0.85700087,
1.06085438
],
[
-1.0376947,
4.34147715,
0.72793404
],
[
-1.46357856,
-0.71032298,
-1.70702078
],
[
-0.54329931,
-0.40757155,
0.51203938
],
[
0.40908258,
-0.89645698,
0.16644916
],
[
-1.36172414,
-3.98406955,
-2.08366531
],
[
-1.18005549,
-0.040535,
-0.76992884
],
[
1.29532863,
0.84143635,
1.04706198
],
[
-1.37542263,
0.58252627,
-0.45930462
]
] |
[] | null | null | null | null | null | null | 5.522313
| 2.760292
| null |
CO_6979459657211494643753661
|
6979459657211494643753661915359898222463469457865846901241816445924801922974115780360121697229391254545187569835181420686578311789329967344557289614071663
|
2152492271909629966099685520149873592369941355774924815354604961677517752130260566646466461081638726512212415294186220948020094764304983568207934705075915
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.59144687,
0.32862995,
2.48978291
],
[
-2.0534455,
1.27462466,
1.47542787
],
[
-0.66784098,
0.85565342,
3.41548316
],
[
-1.87598026,
-0.78021287,
2.34421447
],
[
-1.08967301,
2.35922165,
1.23805247
],
[
-2.83135193,
0.87624493,
0.4278511
],
[
-1.02569552,
3.05449619,
-0.0435545
],
[
-0.28646206,
2.80979701,
2.10314027
],
[
-0.17356413,
3.49359808,
-0.16744058
],
[
-1.650225,
3.71494235,
0.18567302
],
[
-0.0632271,
2.04588537,
3.31106664
],
[
0.33876654,
2.6733237,
4.09970588
],
[
-0.5720985,
0.37009294,
4.40782939
],
[
-2.15835939,
0.256646,
-0.73069315
],
[
-2.41541949,
-1.24161835,
-0.56471152
],
[
-1.04795301,
0.556464,
-0.64654865
],
[
-2.57211057,
0.62015982,
-1.6486593
],
[
-1.31556507,
-2.07537122,
-0.10794123
],
[
-3.51277475,
-1.93445424,
-1.11569618
],
[
-1.16581445,
-3.48649406,
-0.33412077
],
[
-0.46858172,
-1.56678355,
0.52692668
],
[
-2.27789213,
-4.07912543,
-0.84773296
],
[
-0.21442152,
-3.89041781,
-0.0782675
],
[
-3.44044779,
-3.29051648,
-1.11671651
],
[
-2.14331542,
-5.16298805,
-0.85405167
],
[
-4.30902683,
-3.85450817,
-1.62647455
],
[
-4.27738987,
-1.39878085,
-1.59423749
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1303"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7371/MD_8757567504076099768767371.json
| null |
{"dihedrals": [64.9, 102.3, 91.15], "hash": "8757567504076099768767371458407729350617711231428987732400259118068515275159242362161190770715839657609962753259667160639671977292262941147906320166676097", "id": "MD_8757567504076099768767371"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1030159364053927238855504
|
10301593640539272388555048337653562315043922360242437895908085471235390315463215926663546440192423305501422600206025065130398427552296297819976884203847776
| 2025-04-16T16:34:13
|
DS_xaasqmrdv28s_0
| 1
|
ORCA
|
DFT-ωB97X
| -17,657.871731
|
[
[
1.52541021,
-2.79420422,
-0.14753417
],
[
-2.14864682,
-0.08451836,
-2.63703912
],
[
0.09186398,
2.85558833,
1.93373416
],
[
-1.54509835,
0.68188168,
-0.82464045
],
[
0.48354948,
-0.60273922,
0.16396861
],
[
3.86631166,
4.89962646,
0.0309899
],
[
-1.75940132,
-2.82840527,
1.90598779
],
[
1.65258035,
-1.82073773,
3.49060325
],
[
0.25041259,
0.27735236,
-1.51666732
],
[
0.97544213,
1.51098809,
-1.18636371
],
[
-1.24028605,
2.07299168,
-2.22429738
],
[
0.20140441,
-0.38076029,
0.29116034
],
[
-0.00884765,
-0.24941264,
-0.62340762
],
[
-3.83297543,
0.16375459,
2.82531136
],
[
3.81969307,
-4.44130442,
5.48734688
],
[
-0.3130969,
-1.22219726,
-0.70327879
],
[
1.38862211,
-0.78200314,
-0.91811637
],
[
0.58474565,
1.49045463,
-4.49486491
],
[
-3.714629,
-1.96480443,
-1.16141317
],
[
0.68682771,
0.30405551,
-2.58406334
],
[
0.20744602,
0.62245234,
0.09190661
],
[
0.15782078,
-0.71785309,
1.8673744
],
[
0.24701003,
-1.05108491,
1.65828219
],
[
-0.95426062,
3.17770329,
0.40903397
],
[
-1.31040893,
0.68134733,
-0.85854364
],
[
0.03260238,
-0.59814436,
0.32995645
],
[
0.6559085,
0.79997306,
-0.60542593
]
] |
[] | null | null | null | null | null | null | 8.026594
| 2.767726
| null |
CO_7895285705869930774269981
|
7895285705869930774269981928038564591980546545419050304384823759492754050780730467341808970068145422362938291017604161397510236264100189182033868224122393
|
12960732173201258179831869274315975668063210125224334700664109891894658714965672005278485753900119047171239881519615340837614112907520830736945635826317405
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.95229997,
1.8035457,
0.43445255
],
[
-2.4758452,
2.04915511,
-0.7892541
],
[
-1.86372936,
2.86559392,
1.28423039
],
[
-1.38358381,
0.88144967,
0.77436587
],
[
-2.78201423,
3.43682643,
-1.22682845
],
[
-2.87469549,
1.09997112,
-1.81535455
],
[
-3.06072217,
3.64652407,
-2.55521219
],
[
-2.71290375,
4.48809186,
-0.44689024
],
[
-3.14493046,
2.70957531,
-2.91490733
],
[
-2.60202199,
4.37267431,
-2.99777123
],
[
-2.24763879,
4.1134046,
0.86433192
],
[
-2.23860828,
5.00263172,
1.49664607
],
[
-1.51777733,
2.79109141,
2.32837093
],
[
-3.70348095,
0.08388388,
-1.60163719
],
[
-2.99735446,
-0.96321213,
-0.85996501
],
[
-4.09417855,
-0.08960161,
-2.58296362
],
[
-4.63654724,
0.45086212,
-0.97515146
],
[
-3.42311875,
-1.69580672,
0.48199794
],
[
-1.55613019,
-1.20297588,
-1.05842011
],
[
-2.55322078,
-2.53636982,
1.15207693
],
[
-4.48073282,
-1.76263325,
0.75741353
],
[
-1.26693748,
-2.92186638,
0.60442935
],
[
-3.09325898,
-3.03540532,
1.90006939
],
[
-0.82513818,
-2.35438183,
-0.56451557
],
[
-0.56881319,
-3.61712926,
1.18108579
],
[
0.15309695,
-2.45918024,
-1.02710035
],
[
-1.18305268,
-0.78449595,
-1.96265986
]
] |
[
true,
true,
true
] |
C12H12N2O
|
C12H12N2O
|
A12B12C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] |
[
6,
6,
6,
1,
6,
8,
7,
7,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27
| 4
| 0
|
[
0,
0,
0
] |
[
"test_1200K_1157"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4073/MD_5394377750411922193454073.json
| null |
{"dihedrals": [235.6, 285.17, 327.0], "hash": "5394377750411922193454073456022522456106390151068314440725487792825376196225090711986760482425320417614707251816944968425096489306591932177590058986133487", "id": "MD_5394377750411922193454073"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.