BOTnet -- ColabFit
Collection
Datasets from BOTnet in ColabFit format
•
7 items
•
Updated
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_1001008212691920764787534
|
10010082126919207647875340272892408886201027446356563443607088686581335741332511501013697124981336189027720282836395500255239097906556053921660316612500164
| 2025-04-16T18:27:25
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.49744
|
[
[
-0.42055562,
0.16823174,
-2.26579913
],
[
-3.77354502,
-2.30551151,
1.24928172
],
[
1.0058597,
-0.31976007,
1.4331888
],
[
0.27131254,
-0.1635527,
-0.06438536
],
[
1.23973218,
-1.09746747,
0.23373993
],
[
0.25498635,
-1.6636818,
-1.23351919
],
[
-2.50907317,
-1.44686262,
2.94127893
],
[
2.97873094,
2.08271561,
-1.56262449
],
[
-0.04428543,
-0.1520677,
0.51255221
],
[
-0.0196664,
0.39280371,
0.35916029
],
[
-1.80283911,
0.86809762,
-2.05895165
],
[
0.32581162,
2.49622975,
1.50590876
],
[
0.41452921,
-0.13675811,
0.40765453
],
[
-0.30384281,
1.84058365,
-0.45915053
],
[
2.38284503,
-0.56300011,
-0.9983348
]
] |
[] | null | null | null | null | null | null | 4.595186
| 2.192552
| null |
CO_8084787267543771857772074
|
8084787267543771857772074605187546621140688690969655563642485131794442235289105473023901364963949459415942406858313352496228802644731817186424431777668872
|
1652910856880949337289942774078558256884348634228633206904091221707461129914220344072347033094663249087298381204772239698715613771440705001889900319831419
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.54448809,
0.53144457,
1.34042083
],
[
0.59138874,
0.58964229,
-0.04135033
],
[
-0.33262873,
-0.12114197,
-0.9459533
],
[
-1.41631793,
-0.61171564,
-0.56993225
],
[
0.29234546,
-0.44856946,
-2.26452917
],
[
-0.36558082,
-0.20666369,
1.99779697
],
[
1.66247121,
1.29356181,
1.97277892
],
[
1.28281202,
1.16274133,
-0.50173774
],
[
0.41055033,
-1.54716662,
-2.38590305
],
[
1.29551313,
-0.05121897,
-2.50002772
],
[
-0.32497277,
-0.25990482,
-3.07977562
],
[
-0.73497545,
-0.92930673,
1.277024
],
[
1.65361284,
1.03056775,
3.04065274
],
[
1.55623793,
2.34538861,
1.97194135
],
[
2.54593611,
0.97828981,
1.53109726
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_617"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4922804803979371094274872
|
4922804803979371094274872014141354937005679398298807990631868767819808219267255390843490190414196873698357919615895372902512936460340967170739409919913161
| 2025-04-16T20:32:44
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.29266
|
[
[
4.20062249,
2.77759345,
1.46268563
],
[
-2.48015041,
-2.2100961,
-1.55492648
],
[
-0.02585241,
0.46737466,
1.13218991
],
[
-0.04686328,
0.25323499,
0.17013601
],
[
4.03514503,
-0.20398606,
0.4207265
],
[
1.25657922,
0.83315971,
0.85943621
],
[
-6.0255629,
-0.54977587,
0.73503053
],
[
1.41188384,
1.0572593,
0.45839413
],
[
-3.58158668,
1.04229422,
-0.80594869
],
[
0.03315962,
0.3259878,
0.14167464
],
[
-0.40067053,
-1.22708712,
-0.43765099
],
[
-3.37534709,
-2.56862956,
-2.23826484
],
[
-0.29902492,
1.07772037,
-0.0440134
],
[
4.8306391,
-0.72574414,
-1.48452825
],
[
0.46702892,
-0.34930565,
1.18505908
]
] |
[] | null | null | null | null | null | null | 6.095074
| 2.802568
| null |
CO_4984518715506156843973354
|
4984518715506156843973354559075322396800668342434634323985824822321869748879085333016430155679399407620234056924758720036278127467083649861425349224431875
|
10210059442071438934511481280516686260433266940384368609615285526792018475015817185459157037971966468847500365122508077605818824314964267981424678156106660
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.56995806,
0.38625137,
1.29725883
],
[
0.70910086,
0.53429469,
-0.04958579
],
[
-0.22259018,
-0.17018825,
-0.98528008
],
[
-1.00190647,
-1.06161205,
-0.59963451
],
[
-0.23002813,
0.3656751,
-2.38956555
],
[
-0.40131154,
-0.20933711,
1.96837059
],
[
1.62304779,
1.06385053,
2.20894112
],
[
1.44723632,
0.99445219,
-0.6644574
],
[
-1.14142103,
0.75854286,
-2.61859107
],
[
0.03564077,
-0.41384927,
-3.14456894
],
[
0.45827368,
1.28800263,
-2.40612681
],
[
-0.76882218,
-0.47063735,
1.14749532
],
[
1.37967417,
2.10773343,
2.33575569
],
[
2.58477995,
0.99762442,
1.97461454
],
[
1.36590872,
0.61448174,
3.1549786
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_616"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000192245672571721875970
|
10001922456725717218759709392318454525995737895938066216258348903383687592469321033809957463675709715464276581140303691519380455524698851332563627651078063
| 2025-04-16T16:08:10
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.506302
|
[
[
-2.12840061,
-0.25757957,
-0.38803167
],
[
0.0600336,
0.51048407,
0.51152785
],
[
2.64476566,
-0.66456234,
0.23278995
],
[
-0.56685115,
-0.01115796,
-0.00300999
],
[
-1.91619054,
2.81970765,
-1.20259077
],
[
1.28971573,
-0.52211552,
0.90933898
],
[
1.25299783,
-1.97036102,
1.0421267
],
[
0.44232551,
-0.20484745,
-0.13290937
],
[
0.08919809,
-0.74682432,
0.65550047
],
[
0.41008295,
-1.17713473,
0.02253722
],
[
-0.66594835,
-0.44185901,
-0.1522964
],
[
-0.51183976,
0.09275315,
0.40051978
],
[
-0.42598638,
0.41542659,
-0.29480534
],
[
0.58890016,
1.24192925,
-1.37499861
],
[
-0.56280275,
0.91614121,
-0.2256988
]
] |
[] | null | null | null | null | null | null | 3.615074
| 1.464579
| null |
CO_5883345929153751724472543
|
588334592915375172447254376679571236027259190750632945295322305475751073330041347106070335786210453650129395521585514559636736911394959213609950128797129
|
1953617624172936947464999721003434146791697523084899758718092332931611133562327373005139166733392196942142086154406520365721339715154094235425665642618211
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.34921267,
0.11503793,
-0.01106055
],
[
0.10977288,
0.34661139,
-0.68737305
],
[
-1.11476684,
0.21623769,
0.08039434
],
[
-1.07893753,
-0.19139482,
1.29066251
],
[
-2.40223742,
0.46511613,
-0.51024941
],
[
1.25964977,
-0.29501717,
1.20739323
],
[
2.71368336,
0.24675161,
-0.53174624
],
[
-0.00733689,
0.79758111,
-1.68206034
],
[
-2.42394683,
0.62811365,
-1.62940269
],
[
-2.7917908,
1.50615179,
-0.17108198
],
[
-3.09802157,
-0.26286905,
-0.10219305
],
[
0.21000091,
-0.36065113,
1.41829808
],
[
3.41957766,
0.2475065,
0.34430262
],
[
2.76701489,
1.15450233,
-1.07181736
],
[
3.07466784,
-0.69662628,
-1.05722392
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_76"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4934440171538309969200530
|
4934440171538309969200530441004424907914131692641971000885314874963131508839647238167240217372798026208022111436941286628124767215982887949848522154292517
| 2025-04-17T18:06:06
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.09615
|
[
[
-1.01617628,
0.39081365,
-3.21590913
],
[
-0.65591802,
-1.71844051,
0.94269694
],
[
-2.00349948,
-0.37441419,
1.59663087
],
[
0.50590746,
0.07881544,
0.70091936
],
[
2.08335293,
0.72899973,
-0.73310802
],
[
1.21042519,
-0.04577512,
0.68381443
],
[
0.68431169,
1.16042435,
0.23637241
],
[
0.39474388,
0.41823606,
-0.03912031
],
[
-1.30052902,
-0.4637892,
-0.63756651
],
[
-0.27296773,
0.0828443,
0.41651665
],
[
0.19438129,
-1.00373863,
0.57939655
],
[
-0.61656408,
0.49831476,
-0.78860547
],
[
-0.88058274,
0.0725835,
0.00407908
],
[
0.37092329,
0.22772091,
-0.80896745
],
[
1.30219162,
-0.05259505,
1.0628506
]
] |
[] | null | null | null | null | null | null | 3.395206
| 1.492204
| null |
CO_1046259110866520700419678
|
10462591108665207004196784365523274226095793378793410948104072936420111494912093194570782230743834715849044069113628825052686512317321675752490581838104136
|
6760194919948267983968811933903178178812272066435183572611387167664885419650511446885038783173090895362755621068236306898649499460229740129504610142479528
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.71265662,
1.16137353,
-0.10375467
],
[
0.07475906,
0.50195217,
0.92679533
],
[
-0.40393358,
-0.77258304,
0.65561496
],
[
-0.26369034,
-1.47402544,
-0.45001637
],
[
-1.17474163,
-1.40348712,
1.82323138
],
[
0.64062844,
0.67415688,
-1.28819564
],
[
1.34836129,
2.45234212,
0.07349066
],
[
-0.16814671,
0.8733841,
1.92768764
],
[
-2.16062055,
-1.78361279,
1.68535514
],
[
-1.14520279,
-0.6689042,
2.63063438
],
[
-0.50734828,
-2.21141291,
2.10030794
],
[
0.3979081,
-0.88013478,
-0.95776624
],
[
0.80785542,
3.32924286,
0.44495411
],
[
1.89302304,
2.73623366,
-0.8136262
],
[
2.05262871,
2.29086026,
0.8620459
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_352"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4966420880533417163681698
|
496642088053341716368169898048835761413984683170579964920501524424562976087041221251919725216387109519619679596967297692840994073180334567688593146958877
| 2025-04-16T17:24:18
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.240126
|
[
[
-0.93337392,
-0.8435703,
1.33565358
],
[
1.18841586,
-0.21029354,
-2.42095531
],
[
0.34307226,
-1.27664724,
0.48059838
],
[
0.09758,
1.5586683,
-1.25594779
],
[
0.0484122,
-0.96867306,
2.31029543
],
[
-0.03887693,
0.79505269,
-0.47671637
],
[
-1.53125279,
0.7831958,
3.25046678
],
[
-0.89993347,
-0.7367925,
1.53731293
],
[
-0.97019517,
-1.26647158,
-0.77803617
],
[
-0.11401386,
0.09158632,
0.2972548
],
[
0.21700131,
1.54408266,
-0.94931075
],
[
0.96708176,
0.13375425,
-0.70017602
],
[
0.40637635,
0.72617191,
-0.07032221
],
[
1.15962394,
-1.03431991,
-1.04363442
],
[
0.06008247,
0.70425619,
-1.51648285
]
] |
[] | null | null | null | null | null | null | 3.677454
| 1.766834
| null |
CO_1159119235936416486476929
|
11591192359364164864769291891241798101781678449320387034500475871084345896920456350849885617589989306571649049649197094982163815028498736093006637504418600
|
9734537339902786983864479222859176815169305088417915426518316597281091833555587543561265275490699074324105671558067643955852583597270941268306648008584770
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.26118947,
1.18308567,
0.72840093
],
[
0.24620289,
0.53888837,
-0.4125277
],
[
0.45746201,
-0.8213606,
-0.41025908
],
[
0.00938403,
-1.68654148,
0.56508772
],
[
1.37037888,
-1.41374374,
-1.47271021
],
[
-0.72441127,
0.50608704,
1.69866045
],
[
-0.01650688,
2.64707777,
0.72448872
],
[
0.73330871,
1.11183163,
-1.30539618
],
[
0.9151091,
-2.23216692,
-1.97658753
],
[
2.25387941,
-1.89891718,
-0.99752812
],
[
1.78706479,
-0.77848772,
-2.2104743
],
[
-0.58049333,
-1.11032598,
1.20838727
],
[
1.05433507,
2.68364475,
0.95886162
],
[
-0.64715206,
3.22862715,
1.53097825
],
[
-0.28223598,
3.05613228,
-0.21858512
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_459"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003614129135869116245870
|
1003614129135869116245870404531283931450441818658250696249393000871719168884207100553826586911891960836606324491210418019390382069951365622135585461914255
| 2025-04-16T16:06:23
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.980913
|
[
[
1.13872369,
-2.50488915,
-1.81822649
],
[
0.90800636,
0.69041507,
1.7980888
],
[
-1.83511515,
3.20531319,
-0.99185777
],
[
-0.01537693,
-0.56075711,
0.1707252
],
[
-0.75276508,
0.60620314,
0.81408833
],
[
-0.71980684,
0.41778434,
0.44450699
],
[
2.70258206,
2.8919221,
2.83670566
],
[
-0.66974967,
-0.17675834,
-0.184965
],
[
-1.16482742,
-0.82158041,
-0.76548431
],
[
0.7966424,
-2.14982213,
1.36945472
],
[
2.08341474,
0.92132303,
-1.00549236
],
[
0.09998779,
-0.74393206,
-0.6437151
],
[
-0.8541228,
-0.7303851,
-1.89244716
],
[
-1.91665233,
-1.54081964,
0.17180135
],
[
0.19905917,
0.49598308,
-0.30318286
]
] |
[] | null | null | null | null | null | null | 4.869709
| 2.045336
| null |
CO_5733011370202975613724666
|
573301137020297561372466656875197019930294019655030993599099848503208993673164609361370458414984189670693359612193447544822020614900228036323377649086002
|
3079871960700507228794195528519861751603955132195577146689472554911132560317806503875004675762336505284839094740358916512210487371765230047280128319368078
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.80527093,
0.95995798,
0.12931065
],
[
-0.23730305,
-0.22482367,
-0.41918526
],
[
0.96962282,
-0.87121876,
0.20274791
],
[
1.51237291,
-0.33674415,
1.19921875
],
[
1.57582874,
-1.99957111,
-0.52682043
],
[
-0.26553428,
1.61421482,
1.14877107
],
[
-2.01139161,
1.61397684,
-0.50542809
],
[
-0.51879264,
-0.58976457,
-1.40441598
],
[
0.99065719,
-2.47826411,
-1.27102191
],
[
1.88520074,
-2.59049077,
0.27823723
],
[
2.45615944,
-1.683209,
-0.99513253
],
[
0.5268968,
1.1381856,
1.53516148
],
[
-2.08350934,
2.4549264,
0.31970117
],
[
-2.87662481,
1.04102157,
-0.60898639
],
[
-1.76436458,
1.99267778,
-1.50122947
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_245"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1006018938103746811003289
|
10060189381037468110032898828899402245513503216453357863569964284718604391904897348718238306026889793942432236892413785609225390331882257857192368363483457
| 2025-04-16T21:52:07
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.27172
|
[
[
-2.3396754,
-0.32900446,
1.67494269
],
[
1.71795051,
1.89309746,
-0.86682218
],
[
-0.34490218,
-1.12163229,
0.45525167
],
[
1.54155552,
-0.25139296,
0.89751464
],
[
3.8294711,
-1.29406684,
-1.62910219
],
[
0.37741029,
-0.4094941,
-0.65182617
],
[
-0.94371841,
-0.50453224,
-0.93221916
],
[
-0.90133282,
0.20216613,
-0.20596288
],
[
-1.29406166,
0.31313112,
-0.3957406
],
[
-0.27224542,
0.07799688,
0.69479047
],
[
-2.03449496,
0.61274506,
1.24085456
],
[
-0.79261975,
-0.46400269,
-0.02683974
],
[
0.37659577,
0.02916386,
-1.28860396
],
[
0.93857346,
1.53768279,
0.60025231
],
[
0.14149395,
-0.29185773,
0.43351055
]
] |
[] | null | null | null | null | null | null | 4.358145
| 1.702566
| null |
CO_7274576479699238450211916
|
7274576479699238450211916892583945085265706823236569247795098213893769260688542482073889463543922601947558188742586783128665954748009539371605410255818751
|
12906797018243607415083743046135298479624872455252533025561567041355964276548544285765418310528708066224498183264596186902832828870112489570224217956201976
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.36143174,
1.23681636,
-0.27120666
],
[
-0.68909736,
0.24333732,
0.04655029
],
[
-0.25826754,
-0.90130009,
0.63127127
],
[
1.01245864,
-1.09584189,
0.76715517
],
[
-1.17011144,
-2.01018229,
1.13106096
],
[
1.52115171,
1.20845966,
0.22924216
],
[
-0.07032421,
2.3489133,
-1.13233815
],
[
-1.71000216,
0.42634489,
-0.21754022
],
[
-0.42680447,
-2.63709003,
1.74243908
],
[
-1.47230277,
-2.58524114,
0.2123147
],
[
-1.95005568,
-1.59174026,
1.68044556
],
[
1.53403331,
-0.11985182,
0.59750979
],
[
0.3412416,
2.00222417,
-2.07113794
],
[
0.36782222,
3.29438573,
-0.95622556
],
[
-1.15628223,
2.4781471,
-1.33617132
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_327"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1006222725576670552993838
|
10062227255766705529938382090190442068475174242702692274920245178046743291648163807231380106573136258339613649479853756501396703999286973006496677410597152
| 2025-04-16T20:47:06
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.290107
|
[
[
0.29498492,
-0.16833657,
0.87314407
],
[
-1.99332235,
0.23088413,
0.29526337
],
[
0.95190028,
-0.14132086,
-1.25179055
],
[
-0.27414638,
0.35800313,
-1.07170241
],
[
0.18892172,
-0.55185662,
0.82073876
],
[
1.74403094,
-0.83140506,
-0.36896237
],
[
0.51406993,
-1.05630045,
-2.45508165
],
[
0.03089314,
0.48901033,
0.15217997
],
[
0.19322078,
0.15924468,
0.27964268
],
[
0.08951785,
0.71807953,
-0.55089405
],
[
0.31550204,
-0.58908882,
-0.13581268
],
[
-0.87474168,
-0.14190226,
1.66452647
],
[
-0.80558379,
0.82343591,
0.44020743
],
[
-0.16439481,
0.78990071,
0.87191446
],
[
-0.21085261,
-0.08834777,
0.4366265
]
] |
[] | null | null | null | null | null | null | 2.721666
| 1.245458
| null |
CO_5020174205157497130801382
|
5020174205157497130801382414251861329059247799420205579560193616859682616148295907927603291988033475689288621096612494577273450873434511412219959769551460
|
5438175527351582657465395391950575265083061134140697087504324190849383328339727668943831096357772310113530381633021544876786514296004683756101572725978280
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.34329848,
1.03021847,
-0.66343554
],
[
-0.54488501,
0.3404977,
0.20841231
],
[
-0.22658788,
-0.7193676,
1.02959568
],
[
1.00323826,
-1.26253168,
0.94031194
],
[
-1.27495149,
-1.19402475,
1.98979112
],
[
1.388987,
0.46180636,
-1.00319852
],
[
0.06650967,
2.44117774,
-1.06853807
],
[
-1.60539758,
0.62824239,
0.23724657
],
[
-0.91734308,
-1.02540744,
3.02196484
],
[
-1.49216875,
-2.30649119,
2.01924834
],
[
-2.19123466,
-0.55541335,
1.89577252
],
[
1.41707919,
-0.83218208,
0.00974617
],
[
-0.44180657,
2.96185847,
-0.28192532
],
[
-0.50724084,
2.25920585,
-2.03950894
],
[
1.00525221,
2.92781159,
-1.42717313
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_326"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4958973667550015794162735
|
4958973667550015794162735339824919132555713992462584382906511540631415863515208434316572964390974175433539628385602605434301087180908663321857431526813270
| 2025-04-16T16:50:16
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.876613
|
[
[
-1.45196695,
0.24199495,
-2.239686
],
[
0.63951358,
0.13237778,
-0.31341489
],
[
0.02118746,
0.52022707,
1.93047279
],
[
-0.73818475,
0.86239291,
-2.48584782
],
[
-0.47346619,
-1.47559771,
-0.4942818
],
[
0.70177009,
-2.69455373,
0.60339364
],
[
1.97206328,
0.97582734,
0.48591157
],
[
0.63312639,
0.97392025,
1.95527671
],
[
1.19683367,
1.53454117,
-1.06883759
],
[
0.16349738,
0.53287192,
1.45011587
],
[
-0.78436208,
0.70126274,
0.2844386
],
[
-0.69199432,
0.87068586,
0.26789391
],
[
-0.52475255,
-0.3749834,
-0.32608688
],
[
0.83865194,
-1.63637468,
-0.59269443
],
[
-1.50191696,
-1.16459248,
0.54334631
]
] |
[] | null | null | null | null | null | null | 2.849067
| 1.851937
| null |
CO_1136428536636354052349030
|
11364285366363540523490301906972178599536754393507288808671182916218712395668288450598988714624897127256589567869839913736620557700180573698093998057455305
|
6139143785169447486908494234637867154861076825512568964701183365799966146671448671071571498014466685024013992993965732598401562366779378554889257393637249
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.44098643,
-1.00735291,
0.40439277
],
[
0.47487949,
0.23756005,
0.89979887
],
[
-0.03968376,
1.32194875,
0.15538349
],
[
-0.66007806,
1.12698814,
-0.88137887
],
[
0.0935862,
2.63758524,
0.86762653
],
[
0.02366484,
-1.17801079,
-0.854444
],
[
0.75700391,
-2.14798352,
1.24009865
],
[
1.0247332,
0.24857535,
1.79174364
],
[
0.79435786,
3.19852706,
0.31834005
],
[
0.55949774,
2.32790349,
1.77978349
],
[
-0.86628004,
3.11831161,
0.92931711
],
[
-0.10886266,
-0.28882696,
-1.27153997
],
[
1.36380511,
-1.78617559,
2.1160324
],
[
1.39670709,
-2.73173549,
0.62287069
],
[
-0.11145436,
-2.66021737,
1.54859252
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_401"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4441358581042921733068983
|
4441358581042921733068983626979987024891396867304871754993095310482068692409038808738308882859613403243225757645838205299358772216731627296776408888129407
| 2025-04-16T16:05:18
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.009844
|
[
[
-2.34111469,
0.72298495,
-0.25747244
],
[
1.63065021,
0.99186392,
1.24642915
],
[
0.63101687,
1.36657075,
0.38764767
],
[
-1.74343895,
-2.34093759,
-1.40522779
],
[
-2.49483477,
-0.55646122,
0.69142267
],
[
0.23113727,
1.06939766,
-1.2540493
],
[
0.97069253,
-2.385329,
-0.14590849
],
[
0.84184173,
1.11596932,
0.51059951
],
[
-0.71001357,
0.11046692,
-0.48755714
],
[
0.53756287,
1.10330151,
0.4151832
],
[
3.16395995,
-0.66690143,
-0.16245834
],
[
-0.85357423,
-2.28177436,
0.36326551
],
[
-0.14964861,
0.1843329,
-0.7659675
],
[
1.47609918,
0.98157572,
0.0889753
],
[
-1.19033577,
0.58493994,
0.77511798
]
] |
[] | null | null | null | null | null | null | 3.23948
| 1.992974
| null |
CO_9552174994390295831173515
|
9552174994390295831173515094260346492781664538224431969646598383092707625211812890219265462148367770610404852754041008038266443707225615743462530335359420
|
9708645396981300008054132479282979474504322421831239309455489030194627202009565119275547700799451446973427151743218386438364411236092174075443063356987428
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.12788473,
1.02297534,
-0.66617814
],
[
0.67326188,
0.55107475,
0.48389934
],
[
0.37872376,
-0.6776233,
1.15737688
],
[
-0.277106,
-1.52870967,
0.59136599
],
[
0.8899266,
-0.8778213,
2.54561887
],
[
-0.7425292,
0.20449121,
-1.25342692
],
[
0.13506596,
2.44385363,
-1.20843528
],
[
1.33801373,
1.17288497,
1.03558759
],
[
0.34683962,
-1.65898461,
3.12366984
],
[
0.85169929,
-0.01401102,
3.18173224
],
[
1.790892,
-1.38388069,
2.50848332
],
[
-0.55045293,
-0.57545933,
-0.69671859
],
[
-0.00910577,
2.36090097,
-2.2799456
],
[
1.12363215,
2.77810301,
-1.00499265
],
[
-0.55059612,
3.14324534,
-0.78799297
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_360"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4998616066980243409610929
|
4998616066980243409610929444520571491339525743306076000235481104957646937204536886461454987831847630989936673351735025617964743309479529589223049844879640
| 2025-04-16T16:49:26
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.90531
|
[
[
-0.83219105,
2.99594619,
0.8648199
],
[
-0.69183183,
-2.02341191,
-1.77660008
],
[
2.21382993,
1.62679537,
0.77034153
],
[
-1.18503922,
1.28802983,
-0.48927301
],
[
-2.42073772,
-1.29640678,
-2.07824613
],
[
1.60286174,
1.40260154,
1.87686896
],
[
-0.88392092,
-1.52612445,
-1.7674963
],
[
0.98837914,
-1.63873809,
0.50771541
],
[
0.75039988,
-0.95381689,
0.86519421
],
[
0.64189598,
0.80049038,
1.67968526
],
[
0.46660094,
-0.70619519,
-0.17841143
],
[
-0.6134691,
-0.71723339,
-1.32099616
],
[
0.45171636,
0.17130372,
0.35298165
],
[
-0.52493481,
0.97721113,
0.75609909
],
[
0.03644069,
-0.40045146,
-0.0626829
]
] |
[] | null | null | null | null | null | null | 3.443799
| 1.982172
| null |
CO_8954514359432106700518414
|
8954514359432106700518414859098657140218828065548518984061919528268468813121209850497397379326755753881298570433377064000136494201106651740545554812340477
|
4032379554020439995618408038338517619317457672400693731715628850720206985790113357043519035960319959246210099095695639483397536452987114876902195355281200
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.82045378,
0.69283763,
1.00477717
],
[
0.58382037,
-0.48824696,
0.43567894
],
[
-0.42893098,
-0.69253517,
-0.65915268
],
[
-0.84037706,
0.29817602,
-1.26041155
],
[
-0.92041052,
-1.99611246,
-1.04275187
],
[
-0.07997754,
1.66428609,
0.72498044
],
[
1.86445058,
1.11666402,
2.07783662
],
[
1.32925975,
-1.22848334,
0.52447426
],
[
-0.21559821,
-2.80568578,
-1.08515874
],
[
-1.38979146,
-2.06520027,
-2.12409579
],
[
-1.79524032,
-2.12350898,
-0.34516794
],
[
-0.53746917,
1.43641353,
-0.09870939
],
[
1.83613129,
0.30776624,
2.8253228
],
[
1.53894962,
2.06556086,
2.44868019
],
[
2.87288539,
1.29668372,
1.6553343
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_39"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4460260129993551624709850
|
4460260129993551624709850699469829597774362371716320435742809318886361144831450676760473170253376985067840426055003198737732091090575427230257868382297067
| 2025-04-16T17:32:02
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.072578
|
[
[
0.01158814,
-0.25823416,
-1.15859272
],
[
-0.01608975,
-0.57990268,
-0.21486964
],
[
-0.70738428,
0.53742659,
-0.80847225
],
[
-0.97429393,
-0.22913788,
-0.61382123
],
[
1.16800149,
1.12241392,
1.8782871
],
[
1.31887211,
2.25144215,
2.59426974
],
[
1.66680465,
-2.23764714,
0.28616789
],
[
-0.65640935,
-0.39559423,
-0.31420268
],
[
0.34889192,
1.60358691,
-0.68855062
],
[
-1.06294312,
0.48602519,
0.1658408
],
[
-0.93027617,
-2.38300318,
-0.53659616
],
[
0.82388487,
-0.57514216,
0.31034382
],
[
-0.49902876,
0.66501044,
-0.03195782
],
[
-0.23951843,
0.74410661,
-1.39122588
],
[
-0.25209938,
-0.75135037,
0.52337964
]
] |
[] | null | null | null | null | null | null | 3.679491
| 1.598479
| null |
CO_6607655398080427627012844
|
660765539808042762701284456119177054147138063598407758068111678214048385411246124374415877204972368699728373836319876053263013793939852777540749295578370
|
10385855057692524962114932823372008054200857589742158941595594516703362973397131270021485226238312887405992917321379457843342374002019597491643893671042229
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.17736297,
-0.52706598,
0.25491218
],
[
-0.20361176,
-0.5157842,
-0.03619268
],
[
-0.9599356,
0.5633691,
0.29008172
],
[
-0.59833408,
1.5514263,
1.11806846
],
[
-2.1801887,
0.80260736,
-0.55877943
],
[
1.6682135,
0.2375016,
1.05605976
],
[
2.04344349,
-1.3554419,
-0.58246018
],
[
-0.50044845,
-1.1670904,
-0.84627081
],
[
-1.87483354,
1.4417241,
-1.3607632
],
[
-2.93793635,
1.25331821,
0.05901178
],
[
-2.48839536,
-0.00849861,
-1.13782675
],
[
0.34372013,
1.3690881,
1.35477003
],
[
3.14629021,
-1.33514195,
-0.39016287
],
[
1.83039448,
-1.42379997,
-1.6306872
],
[
1.80938016,
-2.40307232,
-0.36252427
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_381"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4459812110581972912445600
|
4459812110581972912445600464816070952515257274287569327498594042967775565639185966510153838260288709061771504258482579584151668626777262315269415859062070
| 2025-04-16T21:38:17
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.683931
|
[
[
3.26944489,
2.88363571,
-0.56471076
],
[
1.10130919,
0.64386123,
-1.33119545
],
[
-0.16551241,
-3.41708877,
0.19579346
],
[
-2.62395349,
0.56126053,
1.54767293
],
[
-1.80671811,
4.38550404,
-1.08332111
],
[
-3.36250502,
-1.11660448,
1.32126523
],
[
2.47125729,
-3.81588015,
-1.87311572
],
[
0.69055939,
0.70076837,
0.18898742
],
[
2.16044589,
-1.06979468,
-1.00917306
],
[
-0.3689389,
-0.2929888,
-0.55122723
],
[
0.05774374,
-1.60277343,
2.32414059
],
[
-0.20969165,
0.00845206,
0.32256321
],
[
-0.47013659,
0.52565239,
1.25399981
],
[
-0.4766522,
0.52725102,
-0.84248694
],
[
-0.26665201,
1.07874495,
0.10080761
]
] |
[] | null | null | null | null | null | null | 4.916972
| 2.502227
| null |
CO_6236725997412831996831164
|
623672599741283199683116435900201049382486802750683437712672072057649147013739198198379487661694651388795660802973601307621736174221164892766981477433190
|
1152666069043884155114645429453909572813920142826861140316850611108694795439202004460402051338601385378493410069893998672942505456367347735672633386731499
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.64484387,
1.1674697,
0.15961451
],
[
0.74559363,
-0.1404038,
-0.27437734
],
[
-0.27423599,
-0.99939699,
0.07388135
],
[
-1.22068468,
-0.58930092,
0.7328915
],
[
-0.13656159,
-2.55813554,
-0.29017212
],
[
-0.24926097,
1.7086164,
0.88917899
],
[
1.69884292,
2.26855984,
-0.01024647
],
[
1.45059193,
-0.56467792,
-0.99917598
],
[
0.77208861,
-2.54588932,
-0.80022664
],
[
-0.96238835,
-2.73020368,
-0.98106701
],
[
-0.29472759,
-3.17670283,
0.52296496
],
[
-0.93021012,
0.91394943,
0.96876025
],
[
1.9437769,
2.9449417,
0.78221965
],
[
1.64996054,
2.81210736,
-0.94264023
],
[
2.62155991,
1.60024825,
-0.16453395
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_344"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4445157567756407203126934
|
4445157567756407203126934228622258093836911156337844805543314452449572600063939328421001608607665681893143480414122526988782008669661843387540408142179403
| 2025-04-16T17:42:29
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.852006
|
[
[
0.22200421,
2.33200598,
-1.95492211
],
[
-2.02432179,
0.88115854,
-3.52868461
],
[
0.58678295,
-0.32747162,
-0.06037354
],
[
1.18699032,
-0.45062501,
1.97259166
],
[
1.67171367,
-3.21490854,
0.43200442
],
[
0.12650513,
-1.73038118,
1.06341173
],
[
1.48605841,
-3.37109809,
1.16093537
],
[
0.64081013,
0.37955383,
-0.1205092
],
[
-1.89867727,
1.14217354,
-0.55177488
],
[
-0.59714812,
0.11599998,
1.54848831
],
[
0.22287731,
1.27356334,
-0.11088149
],
[
-0.05984998,
0.60150227,
0.12134767
],
[
-0.16006885,
0.83469577,
-0.21915004
],
[
-0.6902285,
2.61922925,
0.97426494
],
[
-0.71344761,
-1.08539808,
-0.72674822
]
] |
[] | null | null | null | null | null | null | 4.162443
| 2.109426
| null |
CO_6139911430322858453118841
|
6139911430322858453118841975539627147010332920764323033685442123686594256073810146837179536645157448130603507366888285785639446865397862429662965536396829
|
6364795967975226803702992484064607673090665189791952935467923199081210105710321814493084445654726624387558557065855087884373247049822064122791672803386061
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.56072761,
0.8269668,
-0.63841908
],
[
-0.4502323,
-0.01045327,
-0.26415756
],
[
-0.52551697,
-0.70803926,
0.91955941
],
[
0.49254181,
-0.72038165,
1.62321913
],
[
-1.79438032,
-1.3980503,
1.22864623
],
[
1.60144929,
1.11107249,
0.12730597
],
[
0.68357996,
1.81397354,
-1.8791521
],
[
-1.35150745,
-0.13017133,
-0.91514616
],
[
-2.65394052,
-0.91620063,
0.88287884
],
[
-1.73321471,
-1.5898635,
2.27887349
],
[
-1.82166805,
-2.49376638,
0.85534669
],
[
1.51477948,
0.3589878,
0.84437613
],
[
1.79095594,
1.82570804,
-1.94103284
],
[
0.22571656,
2.71014314,
-1.62711922
],
[
0.31876975,
1.61322011,
-2.87199316
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_118"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014306900534576010223426
|
10143069005345760102234263968349297959225504914735113198870384965467681119909272719413195467664139231819988728430759134742475591537452105660937241666661164
| 2025-04-16T21:13:01
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.005715
|
[
[
1.09802286,
-2.68128569,
0.9589597
],
[
0.00490987,
-0.29278847,
-0.18860815
],
[
-0.22610939,
1.40917084,
1.0886164
],
[
0.11965643,
-0.5222761,
-0.54470346
],
[
0.15227833,
-1.4356545,
-1.63090473
],
[
0.67397863,
0.06839331,
1.52987199
],
[
0.52596514,
3.54768523,
0.89117584
],
[
0.195523,
-0.39156102,
-0.16217826
],
[
0.76406288,
0.33852312,
0.89019163
],
[
0.02007504,
0.40944259,
0.03628564
],
[
-0.53506105,
-0.53754743,
0.46729019
],
[
-1.29717801,
1.26166679,
-1.93325455
],
[
-0.17177347,
-1.23729281,
-0.89131925
],
[
-0.90382319,
0.28662974,
-0.33918397
],
[
-0.42052705,
-0.2231056,
-0.17223902
]
] |
[] | null | null | null | null | null | null | 3.695525
| 1.479472
| null |
CO_2537663531889702426633041
|
2537663531889702426633041468518278973124153189543302703920859181771653373616625993044850370442632224940326826493729942738331991786077725878392658622456560
|
4897419443548282171187689422524898190148061949967434536041394472207523832560653710755189273699861905610195934155898279383709211284530881295879999848365330
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.77695097,
-0.61988305,
0.90016975
],
[
0.19951679,
0.62984941,
0.82426067
],
[
-0.50934834,
1.10216141,
-0.38492234
],
[
-0.64531786,
0.44257863,
-1.40771694
],
[
-1.13681933,
2.55530101,
-0.23941238
],
[
0.83692902,
-1.60317948,
-0.03555928
],
[
1.47791803,
-1.35505078,
2.12296538
],
[
0.20348171,
1.31011047,
1.70075297
],
[
-0.37535906,
3.32829358,
-0.3590417
],
[
-1.75138129,
2.59939559,
0.67444378
],
[
-1.6867678,
2.78991467,
-1.18447072
],
[
0.42497133,
-1.42148079,
-0.85984879
],
[
1.59043784,
-0.5519091,
2.96498983
],
[
2.53720376,
-1.70996234,
1.9202008
],
[
0.906442,
-2.19680161,
2.53014414
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_399"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4482217188044342067433109
|
4482217188044342067433109397398397772502539845423390502675447337503870426026321177397419038449778435805487943837074771249695151424903942154984183563329090
| 2025-04-16T17:17:08
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.106862
|
[
[
0.94797711,
0.05521985,
-1.59497914
],
[
0.48995425,
0.68240425,
0.17480222
],
[
0.67333395,
0.19579898,
-1.18510784
],
[
-1.00167543,
-1.23510836,
0.64778505
],
[
-0.11474197,
-0.59385104,
1.46727915
],
[
2.50476455,
1.32019346,
2.8487376
],
[
0.56645155,
-0.37151814,
0.46785946
],
[
-0.01433208,
-0.14129664,
0.22692526
],
[
0.04183326,
0.25530339,
-0.07041465
],
[
0.86560467,
1.27935244,
-1.01955645
],
[
-0.81701415,
-0.33342015,
-0.0653441
],
[
-3.04341867,
-1.33769408,
-2.05648625
],
[
-0.24141333,
-0.70971521,
-0.86785001
],
[
0.13411604,
1.20548982,
0.41296867
],
[
-0.99143975,
-0.27115856,
0.61338103
]
] |
[] | null | null | null | null | null | null | 4.016474
| 1.536059
| null |
CO_9992220115126328492277746
|
9992220115126328492277746508103855839379051114029702016049422875468742409353057720337970091851755094990876503576712567154507047922064886039256296874271604
|
7843098681939212153940805004302759716842064914220900451397357433600911042878677631431574426471167773247851941109082658409068189254463645113198824751849213
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.74627562,
0.63675681,
1.11260066
],
[
0.35048339,
0.86977959,
-0.20439685
],
[
-0.59303471,
-0.0347041,
-0.81819847
],
[
-1.34859374,
-0.71535347,
-0.12789336
],
[
-0.47679202,
-0.28814348,
-2.33261095
],
[
0.23354668,
-0.38158232,
1.77994425
],
[
1.94532026,
1.22173123,
1.80845577
],
[
0.87854144,
1.61974977,
-0.82167618
],
[
0.24667981,
-1.12223362,
-2.47374809
],
[
-0.15725047,
0.61023593,
-2.79399294
],
[
-1.41136603,
-0.58277203,
-2.79397582
],
[
-0.44839326,
-0.73215988,
1.24899004
],
[
2.96115764,
1.00091617,
1.41744662
],
[
1.94496483,
0.59401394,
2.73529861
],
[
2.10239149,
2.33064077,
1.84320219
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_196"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4529052224606585379669157
|
4529052224606585379669157106602709151441615490764194911802628121408491187877845795982023892224553673385888951436716042918817198057092094309466835795751684
| 2025-04-17T17:35:57
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.994255
|
[
[
1.09705641,
0.65373151,
-0.66570454
],
[
-7.59128838,
-3.64707795,
2.9660105
],
[
5.87259693,
2.92093415,
-3.39742888
],
[
0.9885709,
0.03290213,
0.31620381
],
[
0.66246928,
-1.47521626,
1.65556055
],
[
-1.61132339,
-0.55239081,
-0.36499666
],
[
1.48033559,
-0.11558419,
-1.03322298
],
[
-0.05202636,
0.54643947,
-0.68811349
],
[
0.64382223,
1.1474411,
-0.6217359
],
[
-0.09613306,
-0.04952511,
-0.2662981
],
[
0.04220682,
0.16908655,
0.00158024
],
[
-0.463682,
-0.08024722,
0.98415657
],
[
-0.51012851,
0.30132547,
0.2298738
],
[
0.20935012,
-0.61880313,
-0.78465035
],
[
-0.67182657,
0.76698429,
1.66876543
]
] |
[] | null | null | null | null | null | null | 8.928945
| 2.143971
| null |
CO_2577037407947781642566614
|
2577037407947781642566614447235809485888445469467541711554243639820256181721447756210563690279497892701129605471244253971938054414692248991412323989708150
|
5971338380848834635395632125770545379468632762042657540362683729866051376131465287546171687013500134361380375397500489436779513080749378345367330468094105
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.05895055,
-0.19229204,
0.00789539
],
[
0.04043163,
0.01657254,
0.95920035
],
[
1.18117083,
0.40281687,
0.56270203
],
[
1.4720893,
0.83000114,
-0.68316019
],
[
2.33068234,
0.40298866,
1.47687575
],
[
-0.81697746,
0.22413014,
-1.15536437
],
[
-2.35768472,
-0.91532706,
0.36721507
],
[
-0.04945078,
-0.44027527,
1.98699335
],
[
2.09330958,
-0.44249555,
2.23132619
],
[
2.49855247,
1.34013698,
2.05566383
],
[
3.25803869,
0.12173098,
0.94128798
],
[
0.68656397,
0.69370477,
-1.30707964
],
[
-2.10765575,
-1.85175507,
0.91049279
],
[
-2.94202292,
-1.09066756,
-0.5368434
],
[
-3.02494202,
-0.21341262,
0.81413631
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1053228405738318369544290
|
10532284057383183695442905987027687819116405426234095175629720446014093507666059535508159664332287107643297365981024283237946945379154317574028830088316513
| 2025-04-16T20:16:22
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.742288
|
[
[
0.70992154,
1.09624175,
-0.43911765
],
[
4.15366752,
4.59602658,
-0.51636056
],
[
-2.85267596,
-3.85184667,
1.57292106
],
[
0.17740319,
-0.66109328,
1.9746006
],
[
-1.15578367,
2.57002413,
0.562883
],
[
-0.46511614,
-1.29445149,
1.75460762
],
[
1.64180255,
1.32963989,
2.1848317
],
[
-0.76071494,
0.89378841,
-2.45509696
],
[
0.31615659,
-0.38071734,
-1.12926851
],
[
0.63175978,
-0.36173008,
0.19528278
],
[
-0.16895768,
-2.15780195,
-0.1377224
],
[
-0.28100664,
-0.5142841,
-0.63609133
],
[
-0.03076577,
0.22451104,
-0.60695332
],
[
-1.54493524,
-1.53621812,
-1.60288239
],
[
-0.37075513,
0.04791123,
-0.72163364
]
] |
[] | null | null | null | null | null | null | 6.216353
| 2.318539
| null |
CO_1610766243342462713831438
|
1610766243342462713831438791993359359850691298248847968090118135716139027416400236770483318443062699745855417260665621265230847894640484756988665500048903
|
12579237334835313575759770039852832564826741320366647731185872949782999532221266874462355316724275064299103290972511992727671470339354088070522876054374666
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.02431388,
0.9002447,
0.34008729
],
[
-0.05521148,
0.40393824,
-0.4953825
],
[
-0.83885984,
-0.55098824,
-0.16873086
],
[
-0.68195286,
-1.08191347,
1.02382585
],
[
-1.87220135,
-1.26408922,
-0.96391329
],
[
1.49761214,
0.33366709,
1.32124697
],
[
1.70381372,
2.19985826,
-0.05845902
],
[
-0.00509455,
0.94085474,
-1.38210651
],
[
-1.78731027,
-1.00842859,
-2.00530484
],
[
-2.91464676,
-0.90363969,
-0.70000425
],
[
-1.7405721,
-2.25655423,
-0.6377938
],
[
0.10373451,
-0.60361905,
1.50045432
],
[
2.33290319,
2.04689833,
-0.94234689
],
[
2.46187099,
2.6386297,
0.79503138
],
[
1.00584117,
3.04689608,
-0.1289863
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_12"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052200905024564880273437
|
10522009050245648802734374863907048841252358044809407996223197147850425233585539125128416187880382052804200875284148871293786028783798467291835571445169869
| 2025-04-16T15:44:14
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.041594
|
[
[
2.83808282,
-3.29395211,
0.60932984
],
[
-1.68555991,
1.80033999,
-0.97090261
],
[
2.42370131,
1.86114934,
2.24050116
],
[
-1.71622918,
0.98771464,
0.00023647
],
[
-0.08194601,
-0.39804592,
-2.73727075
],
[
-2.26923339,
0.47926897,
-0.57658648
],
[
1.33314853,
-0.05991997,
0.1811866
],
[
-0.63881953,
-0.25344998,
0.3993674
],
[
0.58465168,
-0.38263123,
-0.42028211
],
[
0.53129967,
0.37955463,
1.36148126
],
[
-0.84792231,
-0.47304378,
1.40233451
],
[
0.31758981,
-1.307895,
-0.76557177
],
[
-0.74336759,
0.30487246,
-0.4465586
],
[
-0.82123729,
0.59676742,
-0.72971114
],
[
0.77584139,
-0.24072947,
0.45244622
]
] |
[] | null | null | null | null | null | null | 4.390458
| 1.919183
| null |
CO_3855575584665633715841266
|
3855575584665633715841266657082984724639806415775900060302383608336878403401841479648910773257152176459993630254847605301008137617393200375901446078451050
|
5786578934717344451795736374692786421369457295261392801536854903743330807800203098864483618280882701254881813546832896567275761299847671092413948730492005
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.14302059,
-0.82358495,
-0.55551606
],
[
-0.61147753,
0.26531396,
0.16879945
],
[
0.18233138,
1.13666584,
0.82517405
],
[
1.50472256,
0.90355627,
1.07425381
],
[
-0.26082587,
2.42907632,
1.52429583
],
[
1.11189079,
-1.15500388,
-0.47098264
],
[
-1.20510183,
-1.70012775,
-1.23391934
],
[
-1.55575959,
0.71288836,
-0.15769151
],
[
-0.47769754,
3.28707885,
0.83252723
],
[
0.57024209,
2.74323242,
2.1159312
],
[
-1.25602881,
2.35458166,
1.91111035
],
[
1.6829233,
0.09235161,
0.54753817
],
[
-0.94051129,
-1.72208593,
-2.30344875
],
[
-2.1759901,
-1.379074,
-0.86982332
],
[
-1.22002043,
-2.770538,
-0.9726794
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_209"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4534373696936684666449936
|
4534373696936684666449936716173072337273264961152092334810099476955314623951133318812930666504886300168743112232442841650375612752830825428129598663989242
| 2025-04-16T16:06:22
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.747437
|
[
[
0.5821125,
-0.30707602,
-1.86731724
],
[
0.99298432,
0.81611123,
3.11761189
],
[
3.15465294,
1.10287706,
3.09870706
],
[
-2.75513983,
-0.47650512,
-1.79965952
],
[
-1.31615224,
0.81749858,
-1.2246827
],
[
0.79475082,
-1.60503105,
-2.50524123
],
[
-0.56328962,
0.48932609,
-2.28451142
],
[
-1.46254658,
0.80916141,
0.340207
],
[
1.50555613,
-0.76631044,
1.24661881
],
[
0.27837925,
-0.89010163,
0.2898043
],
[
0.16926386,
0.58106955,
-0.80535177
],
[
-1.36962249,
0.72666341,
1.8445155
],
[
0.01791835,
-0.29725089,
-0.38991212
],
[
0.05673308,
-1.23318508,
0.31099392
],
[
-0.08560048,
0.23275289,
0.62821751
]
] |
[] | null | null | null | null | null | null | 4.557429
| 2.088696
| null |
CO_2701045765574096936250110
|
2701045765574096936250110614400205520317325301950784313084085483674421089558568757128332837008916366488602320191887113151382003208798856691349269267726723
|
4415583324582236508620746190656054804667134420587367767516334376214317204189130311156081338185679681321295412281763390917966680285953771028606304483045072
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.55637958,
-0.38042305,
-0.77682048
],
[
0.92060386,
0.13148095,
0.37637713
],
[
-0.14646333,
0.67377162,
1.23417347
],
[
-1.32669454,
0.42956769,
1.1722311
],
[
0.28755287,
1.46833066,
2.48582602
],
[
-0.62358292,
-0.16031411,
-1.32955427
],
[
1.57157292,
-1.17158817,
-1.50666714
],
[
2.00718297,
-0.10937832,
0.65128267
],
[
1.26569583,
1.18113107,
2.76110037
],
[
-0.53194653,
1.55965236,
3.2256924
],
[
0.41279537,
2.53897299,
2.28409527
],
[
-1.21266949,
0.17346164,
-0.66761495
],
[
1.28353177,
-1.10822901,
-2.56989504
],
[
1.47825867,
-2.20468681,
-1.22792881
],
[
2.62939901,
-0.85726522,
-1.49958552
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_366"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1055738558513170610622012
|
10557385585131706106220129322159681730876948372489479337380961786681877786047394567310614763096706732258558353117932906399360332982734389561025349421392794
| 2025-04-16T18:45:49
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.75346
|
[
[
1.03911697,
-1.01685661,
-1.79029154
],
[
3.26922684,
1.44055454,
-0.87218536
],
[
0.70617752,
-0.18094985,
1.21914064
],
[
-1.9671699,
0.41463545,
-1.14237049
],
[
0.49154034,
0.06014228,
-0.30375556
],
[
-2.58663918,
0.42524081,
0.17361328
],
[
-2.81975603,
2.32327346,
1.58621473
],
[
-0.82151739,
-0.95230097,
1.01788258
],
[
-0.12365156,
-0.7112929,
0.99552063
],
[
0.55716618,
-0.32408255,
0.20914532
],
[
0.31401245,
-0.2412414,
0.63471229
],
[
-0.79044153,
0.30349732,
-0.0921791
],
[
0.27962263,
-0.13459689,
-0.15201043
],
[
-0.55982455,
0.47058447,
-0.5791968
],
[
3.0121372,
-1.87660716,
-0.90424019
]
] |
[] | null | null | null | null | null | null | 3.983052
| 1.798236
| null |
CO_1045121180060458049380912
|
10451211800604580493809124296087515505679156474930861967747708847192545338752786223678733076185408227817230536326322925767979874258403452642391533948916703
|
4617266593590667700147964074061758458049623291435980178792904450364882630067717027173951986547953949932211279978348771728853327122325224214992503567152092
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.2203323,
0.99978831,
-0.6320889
],
[
0.86693017,
-0.03549637,
0.08550563
],
[
0.25018437,
-0.77679957,
1.02269267
],
[
-1.03422377,
-0.95206892,
1.03547864
],
[
0.8287984,
-1.25663926,
2.28328033
],
[
-0.99634903,
1.07345801,
-0.70925401
],
[
1.14859754,
1.8160884,
-1.5199506
],
[
1.98193158,
0.15643051,
-0.03007946
],
[
-0.08159871,
-1.3183018,
2.87047211
],
[
1.4449634,
-0.43768502,
2.68341139
],
[
1.34006944,
-2.20939249,
2.0849667
],
[
-1.31229574,
-0.3956264,
0.24096631
],
[
1.49537681,
2.72963284,
-0.99107771
],
[
0.58733251,
2.12118691,
-2.39338699
],
[
1.89228178,
1.20385522,
-1.85129133
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_406"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1054046043924685702771198
|
10540460439246857027711984616264804684827170800734054227591121408878196555926931643109705524330182970377168990947080449081103696856367177229024682260356172
| 2025-04-16T21:28:46
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.055596
|
[
[
-0.79546066,
-0.18044168,
-1.88500507
],
[
-0.40623868,
0.16487345,
-0.6219509
],
[
-0.94854066,
-0.60264809,
2.16325841
],
[
-0.79468515,
-2.13962445,
-1.18663535
],
[
2.20823395,
2.93774216,
-1.55515891
],
[
-0.1528758,
-0.11041418,
0.8927979
],
[
1.54483022,
-0.96137054,
-0.57095707
],
[
-0.06650357,
-0.08274554,
-0.03963054
],
[
0.13734724,
0.32251366,
-0.12031098
],
[
-1.51473566,
-0.27867151,
0.74379008
],
[
0.41917349,
-1.20055161,
1.32919729
],
[
1.18512052,
0.93864213,
-0.06853693
],
[
-0.08519936,
0.3611774,
0.90040104
],
[
-0.47069997,
0.829213,
-0.27043063
],
[
-0.25976591,
0.00230578,
0.28917166
]
] |
[] | null | null | null | null | null | null | 3.990632
| 1.502405
| null |
CO_5327877832363725618530257
|
5327877832363725618530257907563396041660466336132073723998652288010116721275747032468939844327030332029790131404196093660096756185722917560020259203717433
|
6674882963460731499279051265629132554387063940956715285382243608497446752551956723939699910036792497928866470356395857776540572537885073549946519501457872
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.38815586,
-0.00041352,
-0.8334649
],
[
0.33131026,
0.943491,
-0.03317631
],
[
0.87504533,
0.44142248,
1.10792065
],
[
1.01744162,
-0.82632192,
1.40953209
],
[
0.95288057,
1.20776997,
2.37551221
],
[
-0.15866133,
-1.23360833,
-0.85619196
],
[
-1.52384556,
0.55393657,
-1.7449268
],
[
0.14235053,
2.02492356,
-0.09176269
],
[
0.00951531,
1.7277929,
2.61670694
],
[
1.86402249,
1.91984145,
2.18266125
],
[
1.24074132,
0.58783771,
3.17902448
],
[
0.48400946,
-1.40148293,
0.69457639
],
[
-1.39399962,
0.12017769,
-2.79277237
],
[
-1.36151516,
1.62583653,
-1.7660304
],
[
-2.52606749,
0.26809007,
-1.40378412
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_418"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4594645751911562823099727
|
459464575191156282309972719388258066515567904668701932337105485926238177856029988693555200762354201232212718411607188308050054847231615529683362952159914
| 2025-04-16T17:39:34
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.617244
|
[
[
-3.64374033,
-2.44487263,
-1.12277042
],
[
-3.6268386,
1.27545741,
-2.04988411
],
[
-0.81242424,
1.37544006,
-2.33765832
],
[
3.88803265,
-0.46727484,
1.76855614
],
[
2.96375385,
0.01276938,
0.48643173
],
[
1.35207127,
-0.46437374,
1.26297615
],
[
2.69995825,
1.13858347,
2.48926893
],
[
1.1064904,
-0.6803685,
1.18955705
],
[
0.42214815,
-1.35236678,
0.15126928
],
[
-1.92914806,
-0.64874045,
-0.71879548
],
[
-1.10037927,
1.54834049,
0.6624373
],
[
-0.59481107,
0.6656363,
-0.08373014
],
[
-0.90919874,
1.0146844,
-0.64218594
],
[
-0.12298071,
-0.48673837,
-1.31411494
],
[
0.30706645,
-0.48617619,
0.25864276
]
] |
[] | null | null | null | null | null | null | 4.529333
| 2.437777
| null |
CO_9401276438735590002349380
|
9401276438735590002349380914063582619196430944087173632987292432392963985842652562871114949906708972534425607273063475246607604794475079899129990288719302
|
1496603968543100083404416914399898720655111722149744446880260977173726107698646208854866990790332413463232330901636560433752088271476821170673484068920175
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.59576605,
-0.27610116,
1.04917818
],
[
-0.51460102,
0.26964321,
-0.19591533
],
[
0.68444402,
0.73320593,
-0.70678404
],
[
1.66990602,
0.61492908,
-0.01195433
],
[
0.90649575,
1.45502933,
-2.06101734
],
[
0.4089014,
-0.58168532,
1.79022742
],
[
-1.9776812,
-1.04285323,
1.368671
],
[
-1.45253541,
0.50339916,
-0.83809315
],
[
1.0314709,
2.59293969,
-1.90415847
],
[
0.36444005,
1.42890624,
-2.97841284
],
[
1.89846057,
0.91157786,
-2.41316789
],
[
1.26176433,
-0.3281049,
1.26585027
],
[
-2.84884134,
-0.66381816,
0.88388868
],
[
-2.09850485,
-0.98346417,
2.51595166
],
[
-1.87821977,
-2.07107004,
1.00156871
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_185"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4626376271477484734579744
|
4626376271477484734579744526256147289699053141908830014923429940510709904561865193755874418667549808536288632667609879379073814063525724067463802039064690
| 2025-04-16T20:07:31
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.977026
|
[
[
-1.80411527,
0.00041863,
1.05700052
],
[
1.53582687,
1.78479469,
-3.48179633
],
[
-2.80318182,
-0.35003269,
-0.54700873
],
[
1.42361383,
0.85468794,
-0.02031252
],
[
0.2510819,
0.74503992,
1.43494213
],
[
-3.16433779,
-1.38576754,
2.61462076
],
[
1.52526753,
1.41265829,
-0.28727105
],
[
0.33696424,
-0.15010756,
0.57585863
],
[
0.51091397,
0.52762363,
0.06076454
],
[
0.33675762,
-0.20899396,
-0.0057424
],
[
0.44906673,
-1.37442028,
-1.54129183
],
[
2.13660556,
0.13734511,
-0.83766381
],
[
-0.87443369,
-2.0236281,
2.10043622
],
[
-0.27561798,
0.15307122,
-0.82222563
],
[
0.4155883,
-0.1226893,
-0.30031052
]
] |
[] | null | null | null | null | null | null | 4.332393
| 1.972125
| null |
CO_4740152570422549596629039
|
4740152570422549596629039561423073460560644843685742082794395342606047083168537563493965609606359357811150774869495077256023090816626838114208367627535792
|
6732293032584435998634606238759324430599142541887314227747244065133267920044107369215869094393097057960974817021792302764808229865825193972590145729820582
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.92901028,
-0.08218152,
0.67941108
],
[
-0.22406444,
0.43653489,
-0.30633567
],
[
1.25721638,
0.46240784,
-0.29605051
],
[
1.86090856,
-0.15997202,
0.59466572
],
[
1.76082949,
1.03044216,
-1.60457367
],
[
-0.28681343,
-0.41504002,
1.76386446
],
[
-2.44914965,
-0.24875037,
0.59588571
],
[
-0.7557376,
0.7856821,
-1.22913664
],
[
2.67438352,
1.60795899,
-1.47905066
],
[
0.96663384,
1.59018007,
-2.13815583
],
[
2.06834119,
0.13364596,
-2.0759906
],
[
0.65094793,
-0.24172029,
1.69505141
],
[
-2.6869229,
-0.98205387,
1.28524483
],
[
-2.7033584,
-0.67454744,
-0.36824037
],
[
-3.05867756,
0.65216856,
0.85689888
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_502"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1058351590002633870232665
|
10583515900026338702326652038403267939282550168826269156337996952057940676083093156958486016905496046347605201729406855987416915956490858518636837794342724
| 2025-04-16T17:31:19
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.019863
|
[
[
0.8232389,
0.96530953,
0.4527212
],
[
0.06515214,
-0.92518695,
-0.83725656
],
[
-1.72003815,
-2.01536439,
-0.55977946
],
[
-1.47467911,
-1.39104984,
0.94694076
],
[
0.85521356,
2.11959466,
0.26003422
],
[
-0.26074904,
1.89731735,
2.65430183
],
[
-0.5407637,
-2.85317541,
-2.31753521
],
[
-0.12088409,
0.13560981,
-0.25310431
],
[
0.36654083,
0.92565825,
0.59475361
],
[
-1.09252888,
0.59440043,
-0.42729605
],
[
2.37748067,
-0.34029331,
0.17564166
],
[
0.02578257,
-1.04186097,
-1.16491899
],
[
-1.05806411,
1.30992983,
0.30731943
],
[
0.75247801,
0.68084308,
-0.59776192
],
[
1.0018204,
-0.06173206,
0.76593979
]
] |
[] | null | null | null | null | null | null | 3.715374
| 1.849366
| null |
CO_1137618256337712556185822
|
11376182563377125561858226027057533919535093103264312066363224546632929620154758726223798118357967499697148807799219710928961410748412950751631695048793544
|
2924317220001453842180469289560717569394208251359660393461189949982464833906715627795649956972673430110574955606767564217380105974426604692581610859269467
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.12448023,
-0.85069464,
-0.50939838
],
[
0.66552237,
0.27806548,
-0.27452308
],
[
0.53598837,
1.11650959,
0.85817746
],
[
-0.21691408,
0.81295555,
1.80100113
],
[
1.1947766,
2.35580991,
0.9581156
],
[
-0.98700629,
-1.3848333,
0.31921823
],
[
-0.0655293,
-1.51341344,
-1.7881502
],
[
1.42497903,
0.51757607,
-1.02774794
],
[
1.02246264,
2.62923685,
1.99112989
],
[
0.98034525,
3.13262606,
0.23189614
],
[
2.20069389,
2.22483823,
0.67028562
],
[
-0.93496237,
-0.68656933,
1.16229097
],
[
0.60774377,
-2.47491103,
-1.84746031
],
[
0.25605109,
-0.8558502,
-2.57810211
],
[
-1.11721026,
-1.79743769,
-2.16378512
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_642"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1059809020809497935110227
|
10598090208094979351102273802918709048038648890594672736789277992794365835731700905237002583715480569617958319742423502413338661026302037841956783502747696
| 2025-04-16T18:44:03
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.73473
|
[
[
1.2085967,
-1.36155635,
1.85498653
],
[
1.50219336,
0.27626385,
-2.07501781
],
[
-3.04904144,
1.24227303,
-0.02027445
],
[
1.14873471,
-1.25415228,
0.3660936
],
[
-0.17699968,
-1.29698684,
-0.95709178
],
[
-0.95829583,
-0.43826874,
0.21521669
],
[
-0.33166581,
-1.86171416,
-0.24753042
],
[
-0.14134715,
0.39395138,
0.44927993
],
[
-0.1292855,
0.68672088,
-0.64280627
],
[
-0.05153139,
-0.0575871,
0.59502898
],
[
0.68011794,
1.3780248,
0.37105581
],
[
1.12708414,
0.15548429,
-0.65106349
],
[
0.61947965,
0.51499847,
1.27129344
],
[
-0.87892191,
1.36261706,
0.51864729
],
[
-0.56911779,
0.25993171,
-1.04781804
]
] |
[] | null | null | null | null | null | null | 3.292462
| 1.619682
| null |
CO_1037746836610457364341291
|
10377468366104573643412912631879510917733065412242138162737539633377024482774148135038069065949661762902728480934567783856622944921919161574262580228031854
|
7935007688871366096033532771726082260081025954329611562966084850123421502019256041884023842356147302647855358291257933510377988583561637537536762147410950
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.35943452,
-0.20002217,
1.26732414
],
[
-0.21529313,
0.81035214,
0.40977834
],
[
0.71843051,
0.66981491,
-0.7831729
],
[
1.34830217,
-0.31644442,
-1.11272146
],
[
0.31356795,
1.74125771,
-1.78871735
],
[
0.45809289,
-1.27552095,
1.23814162
],
[
-1.31320478,
-0.23309723,
2.39643137
],
[
-0.94144906,
1.61411233,
0.33578356
],
[
-0.73117016,
1.90344703,
-1.48580257
],
[
0.37392058,
1.36578497,
-2.84811222
],
[
0.89347592,
2.63725789,
-1.78631603
],
[
0.62820181,
-1.42914958,
0.28951581
],
[
-2.24151152,
-0.70993144,
1.90203586
],
[
-1.44240501,
0.77459718,
2.71243308
],
[
-0.897177,
-0.82252913,
3.28414255
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_568"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1019112529554269243175200
|
10191125295542692431752007737270457863951671237504558501023983232557703858212440580773855868897807439921493923204004805416901958056721425024844160671031826
| 2025-04-16T18:08:56
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.943333
|
[
[
1.83929261,
-0.17167609,
3.79820852
],
[
-2.20238315,
0.92270179,
-4.52482236
],
[
0.72764821,
1.73366044,
0.61126595
],
[
-1.06561487,
1.14097022,
-1.19867689
],
[
-1.47238218,
-0.98531203,
0.81297535
],
[
-1.07722461,
-1.92348826,
-0.60125626
],
[
-0.0136874,
-1.54089591,
-1.64102288
],
[
1.30227269,
0.34609566,
2.15702098
],
[
0.6514024,
0.8608753,
0.07351371
],
[
0.18256611,
-0.20812925,
1.4181455
],
[
1.18382281,
-0.3875067,
-0.6688755
],
[
0.00967569,
0.55184571,
-1.1294274
],
[
1.13029949,
-0.15952694,
0.20449187
],
[
-1.23546523,
-0.09631233,
0.66410619
],
[
0.03977743,
-0.08330162,
0.0243532
]
] |
[] | null | null | null | null | null | null | 5.116238
| 2.011532
| null |
CO_1807361648602466427694166
|
1807361648602466427694166121461026450451198037228923182025293070783912061065155068938307546442035819582558344732262410636995623313398742070211840861903071
|
2469729532438436893054641927503012242298634219226922821583390612336023211551265094635571259098064258695136853286670429225490735255094676444061810107864597
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.02427724,
1.3831253,
0.02639195
],
[
0.41997229,
0.32001586,
0.9536055
],
[
0.32417111,
-1.11527319,
0.54886647
],
[
-0.21604842,
-1.55133078,
-0.47838846
],
[
0.93911565,
-2.05578177,
1.50085079
],
[
-0.60217315,
1.08645407,
-1.08068174
],
[
0.22654464,
2.90961049,
0.31303898
],
[
1.08945141,
0.69042258,
1.65631907
],
[
0.25189326,
-2.95894031,
1.63985659
],
[
1.04086323,
-1.4359503,
2.37634402
],
[
1.91213458,
-2.42358287,
1.24682444
],
[
-0.66160101,
0.02330611,
-0.95218311
],
[
1.20174504,
3.08142707,
0.74094027
],
[
-0.40640037,
3.45043375,
0.99862988
],
[
0.17063119,
3.45138269,
-0.65427578
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_574"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1059497018967662121643864
|
10594970189676621216438648719866409102903200636494014048252902425395206301618978187926211687921112911006025092193063661788081746409231408029994479145776569
| 2025-04-16T21:30:02
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.522618
|
[
[
1.34208379,
0.52329826,
-3.93987972
],
[
0.53164416,
1.59199679,
-4.18812916
],
[
1.89444807,
-1.39381832,
2.9450058
],
[
0.31664751,
0.40925285,
-1.75453673
],
[
-1.61637418,
-2.74743917,
-0.89104042
],
[
-0.70666916,
-0.7552576,
2.38384046
],
[
1.45863003,
2.09163274,
-1.0603552
],
[
-2.52066334,
0.17812644,
2.31491072
],
[
0.28140353,
-0.35719057,
-0.23407944
],
[
0.34515942,
0.60772547,
1.12384408
],
[
0.59730783,
2.07679681,
0.44856514
],
[
-1.38963017,
-0.29421593,
1.16479113
],
[
0.10390692,
-0.86423924,
0.31548136
],
[
-0.73194755,
-0.59784716,
0.65674586
],
[
0.09405315,
-0.46882136,
0.71483611
]
] |
[] | null | null | null | null | null | null | 4.511931
| 2.34785
| null |
CO_6963434235734238931975451
|
6963434235734238931975451337741603114766458979649580848705529247775556192033269920905669719334274408888203587462441192561409932160603207252836718296066788
|
10491462584808936615263134516477320353299090176494983873856206683127963300286638616173857721183682602991926831995608313290882485738590429807682159747329192
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.61700542,
-0.56463057,
1.18709468
],
[
-0.5132363,
0.05525288,
0.73289311
],
[
-0.60268993,
0.76208467,
-0.68889318
],
[
0.40920332,
0.60426899,
-1.3771194
],
[
-1.67582293,
1.71405862,
-1.14440937
],
[
1.73800704,
-0.62285767,
0.31649185
],
[
0.71843761,
-1.11156002,
2.56279823
],
[
-1.30721707,
0.33429437,
1.31424503
],
[
-2.69307286,
1.32758658,
-0.85609636
],
[
-1.68783819,
1.77762697,
-2.27985899
],
[
-1.70205815,
2.5638114,
-0.51472342
],
[
1.63935683,
-0.12112977,
-0.5727709
],
[
1.35586344,
-1.98482757,
2.59016804
],
[
-0.27390839,
-1.10659642,
2.97586891
],
[
1.28037562,
-0.25222664,
3.00488005
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_272"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1019027368238038378606441
|
10190273682380383786064415219190433818923884900423390652337392139490680190452653637711204413645896635741697794936554567228717807110272475667780029299075373
| 2025-04-17T17:56:16
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.81723
|
[
[
1.54511575,
-3.2397281,
0.5498393
],
[
-1.11265964,
-0.66431156,
-0.6735014
],
[
-0.65517999,
-1.05033473,
0.68781013
],
[
-0.64766945,
-0.39985616,
-1.51995185
],
[
-0.61786754,
1.10527571,
1.32696963
],
[
0.26071815,
2.11362087,
0.62508089
],
[
-0.77224318,
1.30691046,
-0.806371
],
[
-0.27744869,
0.84791354,
-0.27061821
],
[
0.05990785,
-2.67480898,
-0.46648838
],
[
1.13616421,
0.57806663,
-1.82369305
],
[
0.29689571,
0.080335,
0.73762431
],
[
-1.16125747,
0.93860469,
-0.50297113
],
[
0.7199707,
1.16083509,
0.67716695
],
[
0.15260635,
-0.76894687,
0.77851221
],
[
1.07294724,
0.6664244,
0.68059162
]
] |
[] | null | null | null | null | null | null | 3.63119
| 1.752829
| null |
CO_9083460264717327259855341
|
9083460264717327259855341317050902963650820846201812942738563202013621635727706403833420073366485640333909789440629083868118867882511868348782296874173166
|
4981327795698060956695221703410613207482530530453496122572510620996231624196083074789758265614766081915804579956049838968365648456510106689626954304302921
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.38711246,
1.13221439,
0.79890178
],
[
-0.50598876,
0.57822486,
-0.03402221
],
[
-0.35810811,
-0.78150641,
-0.38881201
],
[
0.3968995,
-1.58068014,
0.25394971
],
[
-1.13978745,
-1.09639948,
-1.65650613
],
[
1.3065424,
0.30392331,
1.37081749
],
[
0.55647561,
2.54039765,
0.99737133
],
[
-1.32098391,
1.09014223,
-0.51748755
],
[
-1.27233593,
-2.09453247,
-1.90977681
],
[
-0.52150084,
-0.60927723,
-2.35998095
],
[
-2.13153558,
-0.60522193,
-1.82209545
],
[
1.21296465,
-0.70789713,
1.10345534
],
[
0.5689654,
2.6138202,
2.08009829
],
[
-0.21129835,
3.1950809,
0.47717386
],
[
1.43893332,
2.72554062,
0.37731655
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_229"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4632369319742011234146815
|
4632369319742011234146815331084554194941486695630742343929647045954255131036001081348913277079824354529038828470779842087870255945585241232395203387217435
| 2025-04-16T21:37:22
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.09643
|
[
[
-2.11092617,
-1.20692748,
0.43225595
],
[
1.62656123,
1.9961925,
-0.86692353
],
[
2.64611634,
-0.42064464,
1.26209494
],
[
-1.45366132,
-0.98645719,
-0.44341726
],
[
-1.76831651,
0.74113604,
-0.42009515
],
[
-0.67860486,
-2.2331117,
-0.7714867
],
[
-1.61140942,
0.40450486,
-0.22671392
],
[
-0.38906748,
-0.27627509,
0.00454996
],
[
0.89805128,
0.45992584,
-1.3142152
],
[
-0.40672816,
-1.81239188,
1.42509764
],
[
0.67150108,
0.12646816,
0.04958862
],
[
0.24125312,
1.30750593,
0.84095692
],
[
2.21018058,
1.64623111,
-0.04538226
],
[
0.19405724,
0.12953551,
0.20710745
],
[
-0.06900695,
0.12430804,
-0.13341744
]
] |
[] | null | null | null | null | null | null | 2.961715
| 1.73699
| null |
CO_1222527049560399155443881
|
12225270495603991554438810585184636161770450518059342582080663019175641129813716751305862697374370333801607680177176216418173584726099592569032835938878079
|
3932253673040686202947009762273129026784434300244698996130494370759907707641273536629931354013068327757882900243512204797065637701291785924792568872185451
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.32205678,
1.21292905,
0.04702573
],
[
0.8016795,
0.46785185,
0.06832338
],
[
0.80343681,
-0.92726129,
0.25017097
],
[
-0.18525378,
-1.64542031,
0.31001961
],
[
2.26148824,
-1.35731542,
0.63766634
],
[
-1.51583615,
0.62664076,
0.11586462
],
[
-0.55372379,
2.63512681,
0.07901984
],
[
1.7702,
1.01605281,
0.03234458
],
[
2.8411844,
-1.57576907,
-0.23508617
],
[
2.35241025,
-2.27044339,
1.14894036
],
[
2.629555,
-0.53233208,
1.25036274
],
[
-1.39325444,
-0.40119153,
-0.06127207
],
[
0.3092494,
3.19076465,
-0.06797959
],
[
-1.11821557,
2.89942438,
0.99090309
],
[
-1.25377548,
2.86058925,
-0.74608631
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_543"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4641052822845980222063818
|
4641052822845980222063818728128423436396277857490172465390504044593129234402767911998494663243782766533336088394760271920625728698894728376462078819910924
| 2025-04-16T19:05:56
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.772592
|
[
[
-3.15114124,
-2.13842874,
5.63617315
],
[
-0.63214825,
0.21477573,
-4.44362606
],
[
-0.53405776,
-1.04880874,
2.11780045
],
[
-0.15267801,
-0.12449442,
-0.39949748
],
[
-0.01721104,
-1.67884854,
-0.31367979
],
[
3.75078319,
3.11039187,
-3.05725549
],
[
-0.92389349,
0.26368229,
-3.75785722
],
[
-0.21180837,
-0.19733529,
0.82878215
],
[
0.04606935,
0.14425538,
0.01613929
],
[
0.72784952,
1.59608316,
0.74858593
],
[
-0.22331084,
0.38742583,
-0.42178117
],
[
0.07526532,
0.03988296,
0.89351234
],
[
-1.23712617,
-0.69054355,
0.35862575
],
[
1.38223971,
1.4924105,
0.64134512
],
[
1.10116809,
-1.37044844,
1.15273302
]
] |
[] | null | null | null | null | null | null | 6.802133
| 2.376624
| null |
CO_7213896008056613796257692
|
7213896008056613796257692814522861007943324580629619464652473967594005142326769393844584178304664127897751772093454670459517450147260972707448091336046943
|
10123217557155688328897006939728409995665675035799200364889179653314137278476339072238353325808458763024209600179406173745172246010602757877571977580613512
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.74686759,
0.28290255,
1.2150898
],
[
-0.23543272,
-0.4965169,
0.56708701
],
[
-0.45508947,
-0.24081376,
-0.84386305
],
[
0.29259993,
0.50104549,
-1.647968
],
[
-1.74344363,
-0.70002264,
-1.50982498
],
[
1.50738621,
1.01764401,
0.69658175
],
[
0.68583267,
0.32080623,
2.87475972
],
[
-0.97393375,
-1.17511909,
0.9683478
],
[
-2.61282409,
-0.5577992,
-0.83983053
],
[
-1.85162488,
-1.82006904,
-1.87380362
],
[
-1.86701922,
-0.11077231,
-2.41872584
],
[
1.11530972,
0.8107193,
-1.20341664
],
[
-0.32175987,
0.34668036,
3.23973007
],
[
1.03764535,
1.29138994,
3.08590867
],
[
1.27061177,
-0.49841827,
3.17789346
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_91"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4643166031043718454805582
|
4643166031043718454805582012462352888696412741241863005141957139895420032445402890712302052501804139858120062723737585488522642355112290971260013719158437
| 2025-04-16T16:54:22
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.86568
|
[
[
0.34434669,
0.35192147,
-4.41597425
],
[
2.59349639,
0.25545492,
2.00035913
],
[
-2.24635526,
0.28880721,
-0.35119459
],
[
0.15775158,
0.17295733,
-0.08999302
],
[
-1.64896805,
-0.34071469,
0.57491959
],
[
-1.86813561,
-0.16079679,
3.62073326
],
[
-0.85999623,
-1.002585,
-0.4091223
],
[
-0.32439315,
-0.02286841,
-1.07616565
],
[
0.38062815,
0.95274593,
-0.84659593
],
[
1.45963518,
-0.77683689,
-0.51767172
],
[
-0.31378324,
-0.4713819,
-0.1022342
],
[
0.55869637,
-0.27544117,
0.55222241
],
[
-0.24829214,
1.11915301,
0.68375557
],
[
0.46098764,
0.10848937,
-0.20291265
],
[
1.55438169,
-0.1989044,
0.57987434
]
] |
[] | null | null | null | null | null | null | 4.443338
| 1.775106
| null |
CO_5958090118907994337439584
|
595809011890799433743958406748531512970569099163770940390946210790749526356739354513232252644340116475943264401984717794322714286514352202781185517941136
|
11703270587063277328899662153858906449407174449982442359353526307543392607604595490719939118771733945038323558392655428216952398336254500446265461962410946
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
1.07374492,
0.63032081,
0.91838402
],
[
0.62823992,
0.00184075,
-0.36515732
],
[
-0.58434409,
-0.53187367,
-0.5392456
],
[
-1.53403744,
-0.61074955,
0.41762087
],
[
-1.2023499,
-0.64740802,
-1.89625033
],
[
0.44730121,
0.53013988,
1.92748521
],
[
2.20854774,
1.61551763,
0.67728267
],
[
1.45163759,
0.00671541,
-1.07208545
],
[
-0.89310986,
0.22964899,
-2.42802864
],
[
-2.34472034,
-0.5098937,
-1.73182817
],
[
-0.87398851,
-1.50854742,
-2.49180674
],
[
-1.20343254,
-0.11443812,
1.20265516
],
[
1.96198024,
2.57989549,
1.06865453
],
[
2.36213101,
1.69070833,
-0.40310625
],
[
3.04247004,
1.19600006,
1.19306929
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_142"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4648676924513196865779338
|
4648676924513196865779338354936443925153725147628471147232230401195528578776418695231307879546079168216095648605072038849163265986798772294260748013948906
| 2025-04-16T16:08:56
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.166997
|
[
[
-1.71570576,
-1.34563584,
-0.65599221
],
[
1.58411026,
1.4730706,
0.01203463
],
[
0.26752475,
-0.67231394,
-0.63023886
],
[
-1.17543801,
-1.11605963,
-0.67549514
],
[
0.97279356,
-0.70075494,
-0.72996178
],
[
1.25384679,
0.90962305,
-0.35890303
],
[
-2.65376747,
-0.82854921,
0.38697036
],
[
-1.829252,
-0.82528302,
0.92918159
],
[
-0.98316973,
-0.794073,
1.53441305
],
[
0.25403561,
0.85601718,
0.45772778
],
[
-0.92701558,
0.98422717,
-1.25807835
],
[
2.0677514,
1.34835113,
1.0301382
],
[
1.23640981,
-1.04844933,
0.33117705
],
[
0.33773663,
0.36057645,
0.57251687
],
[
1.31013976,
1.39925332,
-0.94549016
]
] |
[] | null | null | null | null | null | null | 2.806906
| 1.815267
| null |
CO_4991918121507118292058081
|
4991918121507118292058081895918878649243197197262890481160287638302166134834483320935075614602719487683083795980246864861647843453845113134858648132688898
|
7527268916817879628004712947204960277199597338139381797260980551711923497945801071400370506900077506759750949621179424337080367567816757293938413511940868
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.51233599,
0.73364492,
1.29007501
],
[
-0.4254218,
-0.27908681,
0.72245546
],
[
-0.32785083,
-0.64545758,
-0.59815281
],
[
0.66687486,
-0.19566533,
-1.37044674
],
[
-1.31734833,
-1.37470799,
-1.43918916
],
[
1.55914118,
0.96486501,
0.68463991
],
[
0.10908717,
1.49534874,
2.52610511
],
[
-1.25866492,
-0.48749167,
1.31701019
],
[
-2.07452928,
-1.9982942,
-1.03653391
],
[
-0.89753678,
-2.01986015,
-2.26756819
],
[
-1.84249623,
-0.54182089,
-1.84870955
],
[
1.11909183,
0.35650297,
-0.72251226
],
[
-0.665412,
2.32788615,
2.2423298
],
[
1.0071028,
1.91761649,
2.96647214
],
[
-0.50922902,
0.76313299,
3.23465967
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_608"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061437589445332922443905
|
10614375894453329224439052846454376975393204180992207473244467310495542793524481868691042343702272687343282469789109392930191659598017078213697640887424629
| 2025-04-16T16:56:51
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.651996
|
[
[
0.99127957,
6.57557213,
-4.1646788
],
[
0.14173022,
-3.60925255,
-0.47499939
],
[
1.69909817,
0.51475508,
-0.98566006
],
[
-0.755585,
-0.32500096,
0.70527162
],
[
0.63461763,
0.77654366,
-1.46153029
],
[
-2.21289172,
-0.80398689,
5.56218798
],
[
0.61432166,
-0.48656011,
-1.83813425
],
[
-0.11525212,
0.32389048,
-0.22700504
],
[
-0.51756326,
-0.46292833,
1.41074234
],
[
-0.10244961,
-0.36819002,
-0.42921725
],
[
-0.72149385,
0.57172728,
0.44731749
],
[
0.95563454,
-2.37624845,
-0.03847764
],
[
-1.09183882,
0.33224821,
1.21496247
],
[
0.1536352,
-0.48469946,
-0.17001217
],
[
0.32675738,
-0.17787007,
0.44923297
]
] |
[] | null | null | null | null | null | null | 7.846358
| 2.222979
| null |
CO_9488386988023962224104662
|
9488386988023962224104662023948180702312123699739359435108985331233415701735377362412825156719960642426664071013890507291914095660907946974498540603366589
|
702140551915528999221940188607849934997621115871433898055704629202129358120706196567463789250013746380039226497830451340604422974392448796153735755121894
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.29608484,
1.14183834,
0.52957674
],
[
0.37617788,
0.58925618,
-0.49686771
],
[
0.62027519,
-0.87220285,
-0.28939836
],
[
0.52714936,
-1.39662212,
0.82590818
],
[
1.07579289,
-1.81948797,
-1.41798607
],
[
-0.55355345,
0.74019919,
1.66135023
],
[
-0.66674312,
2.66267152,
0.49989061
],
[
0.56718869,
1.05738152,
-1.45723482
],
[
1.2079555,
-1.35379717,
-2.47801348
],
[
0.27127295,
-2.56993523,
-1.40777652
],
[
2.04670386,
-2.3855741,
-1.25098188
],
[
-0.60658985,
-0.2025721,
1.74724245
],
[
-1.51290923,
2.78082158,
1.1313342
],
[
-0.98890261,
3.07419705,
-0.48299547
],
[
0.14266257,
3.35049284,
0.79109791
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_578"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061818518208187364325690
|
10618185182081873643256900294812828329637293300522306823778366425801219436724866558824111545207762251463083630329835342278389651649244320055434445894335501
| 2025-04-16T22:03:29
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.23909
|
[
[
3.29227597,
-3.69688292,
3.59577416
],
[
-0.1097331,
1.39797268,
-1.05716608
],
[
-1.78604589,
-3.76862587,
0.21499643
],
[
1.30019756,
2.16121945,
-0.48934026
],
[
0.63136856,
1.80656883,
-0.99629074
],
[
-1.36273962,
3.74628761,
-1.76591011
],
[
-3.82554944,
-0.20728671,
-0.47980846
],
[
-0.38425547,
-0.48692262,
0.05165718
],
[
1.7331863,
0.14160841,
-0.0262311
],
[
0.5838513,
-0.11430607,
-0.02386763
],
[
-2.52514452,
-1.5030546,
1.62855845
],
[
1.82363303,
-0.33485504,
-0.2534913
],
[
0.24705871,
-0.06880174,
-1.05629387
],
[
0.68068065,
1.36466793,
-0.37421587
],
[
-0.29878404,
-0.43758933,
1.03162919
]
] |
[] | null | null | null | null | null | null | 6.118465
| 2.466901
| null |
CO_9776822561947281984577346
|
9776822561947281984577346581968178686991020590422552525442927372855559130224087070007358004726254674467003975225238059822685246642122074039545461326985738
|
12200823841170544402188587120342703720474027639506917797168866547738391773195293890548895266816461655197884717230644450617173852443569137694919553052128114
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.98904308,
0.56661452,
-0.15408525
],
[
-0.28605176,
-0.53909302,
0.40896799
],
[
1.1782771,
-0.42443177,
0.52403726
],
[
1.85759122,
0.20480929,
-0.26865017
],
[
1.80237809,
-1.45216353,
1.45948164
],
[
-0.27897188,
1.64270003,
-0.10740344
],
[
-2.3907135,
0.64375719,
-0.24292459
],
[
-0.75989523,
-1.45554655,
0.73277413
],
[
2.41242019,
-0.86126595,
2.13278459
],
[
2.22016653,
-2.31879104,
0.94217828
],
[
1.11606759,
-1.70742153,
2.18536558
],
[
0.64456899,
1.37408224,
-0.14717573
],
[
-2.79670481,
1.17812095,
0.68646288
],
[
-2.88540415,
-0.40445118,
-0.19931603
],
[
-2.6479123,
1.20635235,
-1.20846903
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_519"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061641505202107217682795
|
10616415052021072176827950744975896080484029780094018810608531931940355825224130152726324448542700092632033239782149159524655223118403147667833884163282269
| 2025-04-16T22:04:30
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.141585
|
[
[
1.10266662,
-1.58189765,
-1.50738389
],
[
-0.55233182,
-1.01885051,
-2.36245845
],
[
1.25331755,
0.11390307,
1.48622369
],
[
-0.90769471,
0.03086426,
1.0975328
],
[
0.88469497,
-0.37300539,
1.46642927
],
[
-0.59169156,
1.93612334,
1.98238052
],
[
-1.81005958,
-1.11502374,
1.98235459
],
[
-0.39815177,
-0.03080666,
0.37526733
],
[
-0.97885636,
0.14556324,
-0.76082767
],
[
0.28129942,
-0.09986539,
-0.09408764
],
[
0.19653456,
0.37527827,
-0.0015606
],
[
0.40396374,
-0.17883853,
-1.30347243
],
[
-0.77664937,
1.35437751,
-0.88266817
],
[
-0.10215018,
0.55522847,
-0.13138889
],
[
1.99510848,
-0.11305029,
-1.34634047
]
] |
[] | null | null | null | null | null | null | 2.906772
| 1.642392
| null |
CO_1466203578421237174161193
|
1466203578421237174161193095790580835840870478549612017941328038663041161122328875687425450176235433722657488103204685209797535924074929264407388186667210
|
4828931937173280105564911593879789760312725411492582140219292536674499572496810623332713091415751830626069624066409081292188969794667896792194905556178661
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.33301832,
0.64876437,
-0.79199702
],
[
0.24326496,
-0.4534893,
-0.20630332
],
[
0.58584626,
-0.45618768,
1.12140217
],
[
0.8151351,
0.64852235,
1.69445072
],
[
0.70748532,
-1.8153438,
1.75850349
],
[
-0.46767677,
1.76582556,
-0.19671629
],
[
-0.70813809,
0.47626671,
-2.23498821
],
[
0.41593468,
-1.32969571,
-0.86022834
],
[
1.61846498,
-1.91108573,
2.45807597
],
[
0.72332999,
-2.59664633,
0.9816163
],
[
-0.1957938,
-2.07408357,
2.3680002
],
[
-0.11230078,
1.60684922,
0.81821332
],
[
-1.25015418,
1.3057189,
-2.60302098
],
[
-1.33119006,
-0.45679111,
-2.27409655
],
[
0.13060346,
0.20294971,
-2.79700186
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_116"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4659601420866157831226551
|
4659601420866157831226551512134476446247939914203605565893967604350449866611600680599732662663651681345639503259083274063864514896799149955714246815973077
| 2025-04-16T18:22:53
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.875542
|
[
[
-1.93622129,
2.52519995,
0.71916831
],
[
2.02708453,
-2.24732659,
0.76963945
],
[
1.00209309,
-0.72068418,
1.96066903
],
[
0.15660778,
-0.88193628,
-1.63131802
],
[
0.46644416,
3.20664327,
0.65077048
],
[
0.79674292,
-0.93010399,
-0.35118012
],
[
1.93465863,
-0.37825385,
-4.62260079
],
[
-1.56168946,
1.30456844,
-1.39203116
],
[
-0.07717636,
-1.84538058,
-0.07721235
],
[
-0.75148255,
-0.51061075,
-0.66966222
],
[
0.44326043,
-0.28018913,
0.00257943
],
[
-1.06404751,
0.78699078,
-0.02335869
],
[
-1.3338486,
-0.59047041,
0.40216467
],
[
0.40038658,
0.15419463,
0.51674722
],
[
-0.50281235,
0.40735869,
3.74562474
]
] |
[] | null | null | null | null | null | null | 5.025377
| 2.229617
| null |
CO_8115765336542425198339345
|
8115765336542425198339345219949363697868928314662142854689490609379352441970999067755635233017286799985698741486386700970171063069179572762185746092647988
|
8489501948075276439591842128671338669472959482566861717719928426128521529694593046790012626260177659707760553490833269215335117854263966807920383163584560
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.35979825,
0.78471504,
1.07690708
],
[
-0.34652805,
0.55624732,
-0.33952391
],
[
0.46985587,
-0.45942967,
-0.80331702
],
[
1.30173301,
-1.06559619,
0.09038652
],
[
0.67767166,
-1.06757394,
-2.16908159
],
[
0.30708928,
0.28790928,
1.99840057
],
[
-1.34556891,
1.91947047,
1.55172951
],
[
-0.82696094,
1.187075,
-1.00914987
],
[
0.63054621,
-2.11682764,
-2.05731015
],
[
1.75472591,
-0.74325761,
-2.32879847
],
[
-0.05036688,
-0.64023706,
-2.89747131
],
[
1.31895309,
-0.72774023,
1.02824777
],
[
-2.28779197,
1.91798068,
1.0265942
],
[
-0.9410241,
2.84230421,
1.07352587
],
[
-1.1777722,
1.88018542,
2.55387156
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_604"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4661067041113075231277955
|
4661067041113075231277955107334358690742247778443177534689852008638577495545404205263734187972065737322961414873595599282601489391667469953341129355332500
| 2025-04-16T21:38:17
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.683113
|
[
[
-0.16708983,
-3.64119797,
0.24578643
],
[
1.17357016,
0.49355387,
2.48975625
],
[
-2.84691905,
4.1554555,
-3.85158691
],
[
1.15408286,
-3.11635946,
-0.91019822
],
[
-1.08410602,
-1.31440921,
2.47849544
],
[
-0.46413265,
3.24917506,
-1.98970671
],
[
-0.79760017,
2.01520749,
1.51976779
],
[
-0.2233881,
0.40325109,
-0.83509619
],
[
0.82539072,
1.16316366,
-0.17564945
],
[
0.57535325,
-0.48656024,
1.14597293
],
[
0.8689002,
-0.3845136,
-0.59551435
],
[
0.83351412,
-2.27007941,
1.85758971
],
[
0.54149279,
-0.22749617,
-0.76097905
],
[
-0.42892048,
-0.47736899,
-0.58722455
],
[
0.03985221,
0.43817839,
-0.03141312
]
] |
[] | null | null | null | null | null | null | 6.340937
| 2.395634
| null |
CO_1149403288510386497835854
|
11494032885103864978358544801753733637614598593724248204176598703525352069073736619453596366726912867511455588866718397184520505041756928977468639505878599
|
7125253697923861173902072771107970867843018736314237722607672435565530824338096141759530680066961259966512812554650076383036391093720047567443267569984459
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.30728288,
0.92010371,
-0.61232347
],
[
-0.30252632,
0.57982138,
0.72922686
],
[
0.54187992,
-0.56598955,
1.29843336
],
[
0.79658667,
-1.43094558,
0.48734262
],
[
1.1702668,
-0.4342536,
2.57431018
],
[
-0.03629651,
-0.08302768,
-1.48969871
],
[
-0.86218542,
2.10916801,
-1.23149295
],
[
-0.54492296,
1.27287752,
1.56917699
],
[
1.83220808,
0.39322619,
2.70721887
],
[
1.7155292,
-1.37813253,
2.54944249
],
[
0.37665737,
-0.33875458,
3.3978219
],
[
0.16780132,
-0.86481542,
-1.01128923
],
[
-1.07609002,
2.09438191,
-2.29391948
],
[
-0.31123559,
3.03161432,
-0.86859067
],
[
-1.87551773,
2.15856987,
-0.76738789
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_539"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4669718095656435900759273
|
4669718095656435900759273689596297908465596693183993893672893127282159856375756385726524484590109269476643719090522396927988003580321190475063362780652455
| 2025-04-16T17:18:18
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.939825
|
[
[
-0.09899383,
-1.76160184,
2.16442031
],
[
-0.54401631,
2.75508113,
-0.5074376
],
[
2.5343236,
-0.98728597,
0.51494997
],
[
-1.04895738,
2.26353885,
-0.47596817
],
[
-2.81627082,
0.08140861,
-3.99794212
],
[
-0.06148999,
-0.159895,
-0.55875745
],
[
0.63558702,
1.29666475,
1.51444381
],
[
-0.1304911,
-1.03277841,
-0.06272491
],
[
1.75578285,
-1.25907201,
2.05926131
],
[
-0.63281216,
0.85305438,
1.45664227
],
[
1.00438382,
-0.55413598,
0.27634957
],
[
0.05884563,
-0.94498881,
0.01154639
],
[
-0.04851154,
-0.36218812,
-0.36511888
],
[
-0.93192766,
-0.88802836,
-0.19368254
],
[
0.32454788,
0.70022678,
-1.83598197
]
] |
[] | null | null | null | null | null | null | 4.890966
| 2.019282
| null |
CO_9094064218485239052492047
|
9094064218485239052492047218044182732591255673940535196897129113874313206715030370046468272801084462291927367372389734278444594184569712778154911137251520
|
12709513669625743970864004154598915954743909979541624240233683518216674683092180529281048112803265616468120626672782317608236748107302314323942188040052007
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.72442503,
0.21333534,
-0.72590901
],
[
0.3325761,
0.82585711,
0.02088318
],
[
0.98863285,
0.20613616,
1.05321441
],
[
0.98043305,
-1.14164052,
1.22833075
],
[
2.08820923,
1.01563122,
1.82473357
],
[
-0.85186106,
-1.0358581,
-0.52253845
],
[
-1.83646332,
0.97597812,
-1.34549029
],
[
0.46436003,
1.95568384,
-0.02835529
],
[
2.53787724,
0.34608191,
2.46557321
],
[
1.65664893,
1.93790486,
2.14623304
],
[
2.63650337,
1.43118754,
0.95667018
],
[
0.21268901,
-1.29886166,
0.50897203
],
[
-2.01768734,
1.87389213,
-0.69096142
],
[
-2.73798851,
0.40883726,
-1.42188612
],
[
-1.52748642,
1.35975685,
-2.28128787
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_599"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4674935855610038921910126
|
4674935855610038921910126508891465290882712360364422609444288190097852396708937998204298346637971690577317562959851925947862019259890140578436162839077032
| 2025-04-16T15:14:08
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.652182
|
[
[
1.33007284,
0.22020629,
-1.7097722
],
[
1.89848271,
4.25857527,
1.66256973
],
[
-0.96148324,
-0.14383633,
-1.68626021
],
[
-0.09267718,
-0.97185637,
0.81750355
],
[
-0.95296272,
-2.62111158,
-1.17207273
],
[
-1.7308606,
1.79092795,
2.74075854
],
[
0.77959483,
-5.56049239,
0.81225772
],
[
0.45140439,
-3.0561028,
-1.99771543
],
[
0.24225069,
1.60407662,
-1.10290063
],
[
-0.7469155,
0.93441875,
0.73628441
],
[
2.1286418,
0.40877811,
1.48374888
],
[
1.02255849,
0.66179711,
-0.74337522
],
[
0.23290896,
1.09942675,
0.86311585
],
[
-3.81109242,
1.33640544,
-0.7486422
],
[
0.21007694,
0.03878719,
0.04449993
]
] |
[] | null | null | null | null | null | null | 5.673324
| 2.639389
| null |
CO_6840414283085413710581540
|
6840414283085413710581540598261338516451725252727179516209049897226707049530459017572177651835327007454004190733959415994048388708492168723427555023458847
|
5329594419851973469780884194899149507218864443235286987413124261926965998636783959517990522472177601698549720053905221849728163046061269590987263444995354
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.80934889,
-0.47088177,
0.69764149
],
[
0.13232407,
-0.51425253,
-0.26823914
],
[
1.11544497,
0.59592355,
-0.29289018
],
[
0.94481001,
1.75504936,
0.16816241
],
[
2.27743612,
0.37669337,
-1.21848022
],
[
-0.91267803,
0.5138511,
1.49628232
],
[
-1.68915946,
-1.5342582,
0.88398243
],
[
0.36630335,
-1.3166894,
-0.83810566
],
[
2.30738066,
1.16181876,
-1.92400356
],
[
2.3106225,
-0.59773301,
-1.84129049
],
[
3.20595951,
0.27876198,
-0.74762735
],
[
-0.32560128,
1.25971479,
1.25404625
],
[
-1.47200645,
-2.45210575,
0.21413372
],
[
-2.67798013,
-1.41679589,
0.6799135
],
[
-1.70445276,
-1.89862336,
1.93539072
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_535"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4675249440645865945734860
|
4675249440645865945734860450157760860980155113891972949414788069165913924805902050108003677351650462249083848652435865524750506923883254256921001554228991
| 2025-04-16T16:08:33
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.422528
|
[
[
0.3186693,
-2.48130746,
0.36444881
],
[
0.1387835,
0.96628682,
3.52640376
],
[
-1.78614531,
0.97306663,
3.10253731
],
[
0.96741456,
-1.2353869,
-4.90868571
],
[
0.70012455,
-0.96737539,
-0.48558898
],
[
-0.47737709,
1.99553852,
1.8484728
],
[
2.84970236,
1.76204532,
-1.86780317
],
[
0.91983184,
-1.00481689,
-0.79642431
],
[
0.14737835,
0.08736752,
0.23155433
],
[
-0.86536449,
-0.28429523,
-0.81262851
],
[
0.47805757,
1.46887624,
0.4392495
],
[
-0.50114687,
0.30669322,
-1.31266771
],
[
-1.33494158,
-0.03230689,
-0.08508576
],
[
-0.59228628,
-3.03130001,
-0.0426718
],
[
-0.9627004,
1.4769145,
0.79888945
]
] |
[] | null | null | null | null | null | null | 5.153374
| 2.362024
| null |
CO_5717747371448804377998577
|
5717747371448804377998577323740621918923096678788228418931026998760393529830920787700011663795921624679870124112789433094629293067100904268486380312903401
|
781466663232248036669640042208672998136717665135799618389549547347004104757001027511824628141404958426296320262143282120053084371675219009735237832460922
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.91880216,
-0.50475558,
0.91093592
],
[
-0.08494769,
0.39765183,
0.70345654
],
[
-0.71261243,
0.9362437,
-0.45082805
],
[
-0.40121616,
0.61164316,
-1.542296
],
[
-1.70644363,
2.0818076,
-0.12154122
],
[
1.43149815,
-1.44171007,
-0.02301539
],
[
1.44860419,
-0.98020908,
2.27035116
],
[
-0.46861247,
0.95511419,
1.63902035
],
[
-2.1296911,
2.09423705,
0.88954189
],
[
-2.46877162,
2.24063532,
-0.86329643
],
[
-1.0107618,
2.87637662,
-0.33496125
],
[
1.09487858,
-1.12585891,
-0.86354103
],
[
2.60998818,
-0.97205088,
2.21491098
],
[
1.20702549,
-1.98422392,
2.31901037
],
[
1.24220846,
-0.62709612,
3.25535704
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_398"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4677533785303678332180027
|
467753378530367833218002737382891751650711995596457618067580090502989644124161845301515909463164532326771583414196068844745932404617758218987436984904524
| 2025-04-17T18:16:17
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.1825
|
[
[
0.11983925,
0.25912194,
0.57326588
],
[
-1.44315339,
-0.23193853,
0.57481405
],
[
0.83270911,
0.58035203,
-0.41031807
],
[
-2.0755999,
0.97585587,
0.18579477
],
[
1.03624549,
-0.05971337,
0.67011235
],
[
2.3511922,
-0.96399832,
-0.74986071
],
[
-2.64104631,
0.31259708,
-0.36740592
],
[
0.94957238,
-0.33283602,
-0.14683204
],
[
-1.4314868,
-0.50501807,
1.29262342
],
[
1.14073253,
0.05676313,
-0.80673505
],
[
-0.50919775,
0.41296121,
-1.15271148
],
[
0.52978622,
-0.85667275,
0.00280225
],
[
0.15488612,
0.29502637,
0.37332034
],
[
0.52210592,
-0.40158596,
0.3533499
],
[
0.46341491,
0.45908539,
-0.39221969
]
] |
[] | null | null | null | null | null | null | 2.68474
| 1.395198
| null |
CO_3237586964085980251411740
|
3237586964085980251411740482924873317902191700091276322164025517650533696660889825914765888187951106523320841613029169422503140327067917401926824808374411
|
4971587113982951095727684000709505810332811653363373958692402910387523534220951459306741321361768406940927211826858297383293855476245941767913637214828527
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.97802842,
0.67171421,
0.96861379
],
[
0.76972636,
-0.31435977,
-0.0676908
],
[
-0.53518847,
-0.48562077,
-0.5371534
],
[
-1.37801698,
0.46224341,
-0.30001671
],
[
-1.09399901,
-1.52807135,
-1.45177634
],
[
0.0384651,
1.46348925,
1.39479639
],
[
2.49889051,
0.58109157,
1.48248603
],
[
1.43907166,
-1.13961459,
-0.23146846
],
[
-1.74520852,
-2.21902964,
-0.96813494
],
[
-0.40953969,
-2.27360365,
-1.83061529
],
[
-1.68691761,
-1.02177784,
-2.1848818
],
[
-0.99924089,
1.17044775,
0.39787016
],
[
2.7286466,
1.37152532,
2.19775815
],
[
3.02762675,
0.74317913,
0.52221309
],
[
2.57362009,
-0.43739524,
1.94635697
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_376"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4691555491080499564441797
|
4691555491080499564441797577443517311691238148502532163662407834735139781556430995867825729673842533071451285018979625861256524775186612086399886199645936
| 2025-04-16T16:33:14
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.804106
|
[
[
0.21973964,
-3.74472688,
-0.01736624
],
[
2.29341218,
0.32233191,
0.55003088
],
[
-0.16243158,
1.58123853,
1.69647891
],
[
-1.16772552,
-1.03211857,
-1.26046872
],
[
-0.37797207,
-0.81882592,
0.6293521
],
[
-0.92877719,
1.9032825,
0.09215105
],
[
-1.46599718,
0.35218248,
0.53636183
],
[
-0.02262444,
-0.50713324,
-0.03667575
],
[
0.14796495,
-0.21744602,
-1.28632932
],
[
0.79166032,
0.08229762,
0.20674948
],
[
-0.33625772,
-0.29497685,
-0.54675004
],
[
-0.37736583,
0.67962294,
-0.02101468
],
[
0.76570834,
1.23009999,
-0.2097863
],
[
1.16200471,
-0.19507062,
-1.03736335
],
[
-0.54133862,
0.65924212,
0.70463015
]
] |
[] | null | null | null | null | null | null | 3.751209
| 1.569949
| null |
CO_1243869263161083951627427
|
12438692631610839516274275095477792093375052183052002982360589739809856852470241156767746127501652222360981519746797560435686521698594268834166738613625120
|
157523875981859721443281239712821991262433274193570161072008068993383456405310449221930249243260280825223668606526835329372391330619084282378209141391930
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.96280556,
-0.02324946,
-0.46738296
],
[
0.31792632,
-0.50541459,
-0.03718997
],
[
1.26515969,
0.17287778,
0.7263047
],
[
1.09750981,
1.44957475,
1.2130753
],
[
2.52361483,
-0.30965852,
1.38873991
],
[
-1.35706149,
1.10846048,
-0.30502129
],
[
-1.79256099,
-1.27569268,
-1.01410412
],
[
0.63033404,
-1.50133527,
-0.34052067
],
[
3.02757415,
0.51699848,
1.96839138
],
[
3.06846332,
-0.92153582,
0.65398537
],
[
2.29847618,
-0.95820795,
2.27705946
],
[
0.21561765,
1.67810225,
0.82752489
],
[
-1.78528271,
-2.29878704,
-0.49632951
],
[
-1.72192524,
-1.44892812,
-2.08030635
],
[
-2.87141543,
-1.0747377,
-1.08064815
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_490"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4700146895113201568873799
|
4700146895113201568873799859464114228143813056743672489328581301879374458806417834135964566146027580266364474578851700352413903354122625652178132075952400
| 2025-04-16T16:09:51
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.765336
|
[
[
0.30799457,
0.33243854,
0.46706199
],
[
-1.73220746,
0.10115505,
-1.1124583
],
[
1.35977635,
0.47098634,
-0.8817517
],
[
2.08102285,
-0.68765209,
1.16998829
],
[
0.53284651,
0.81157421,
-0.52178463
],
[
0.78751894,
1.14607877,
1.30768337
],
[
-1.62853839,
-4.47963458,
-1.83665144
],
[
-1.32841294,
-0.35065622,
-1.64107033
],
[
-0.58633674,
-1.33658266,
0.00117607
],
[
-0.18287194,
0.369549,
0.61044257
],
[
-0.02974887,
-0.27670264,
0.94636094
],
[
-1.26895083,
-0.37878071,
-0.65053235
],
[
0.55151742,
-0.55415675,
-0.59942979
],
[
0.50477514,
4.85692314,
2.98989524
],
[
0.63161539,
-0.0245394,
-0.24892992
]
] |
[] | null | null | null | null | null | null | 5.725729
| 1.946118
| null |
CO_1115538565316795202887788
|
11155385653167952028877888137950061961188685197827716665027983114642576875688336918200759691367202097848745754900286964079196169769139459153249765008409292
|
5488739336095586040593910715844518117740388787791667621590811836279999620519821658777004632959423494596727011866004453359638348760452011967279620031025058
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.49515574,
1.21789957,
0.46180761
],
[
-0.27256255,
0.05256176,
-0.29097739
],
[
0.64200095,
-0.91463323,
-0.14030799
],
[
1.60487544,
-0.80634643,
0.73644679
],
[
0.68489521,
-2.08976147,
-1.09858225
],
[
0.2809915,
1.44481391,
1.39444985
],
[
-1.70530115,
2.07733742,
0.17950964
],
[
-1.01033728,
-0.15345669,
-1.00800502
],
[
0.27198202,
-2.87919082,
-0.49311184
],
[
1.69872621,
-2.41452837,
-1.45505665
],
[
0.11772928,
-1.86642305,
-2.05035588
],
[
1.66579758,
0.06687279,
1.24012747
],
[
-2.03817639,
2.32313551,
-0.84277935
],
[
-1.77436988,
2.95087608,
0.63160956
],
[
-2.62239309,
1.54534022,
0.59406876
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_223"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1064134700627484404766291
|
10641347006274844047662916304810638245189458268611693759089870666588339695071634506875807137435031459292228558395762470616840105978181852391972026928549595
| 2025-04-17T18:48:22
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.214695
|
[
[
-0.4599896,
-2.46432088,
0.25531949
],
[
1.98801681,
0.57260312,
1.83216311
],
[
-1.2085907,
1.66891497,
-2.75380593
],
[
3.28825383,
-1.32619461,
4.27300488
],
[
-1.16494078,
-2.07777135,
0.00473078
],
[
0.89017811,
-0.65348054,
0.74785613
],
[
5.25925308,
2.91140344,
5.16800236
],
[
-1.18580663,
0.37685508,
-1.79962301
],
[
-0.30380849,
0.09023239,
-0.59945676
],
[
0.07404344,
0.85641592,
-0.22691355
],
[
0.162425,
0.57697135,
0.00569685
],
[
-0.92638725,
0.34806563,
-0.84426503
],
[
-0.31698394,
-1.13374407,
-1.13545944
],
[
-7.49945307,
-0.45300999,
-3.07994204
],
[
1.40379019,
0.70705953,
-1.84730784
]
] |
[] | null | null | null | null | null | null | 8.119917
| 2.916978
| null |
CO_5028024834281826672801818
|
502802483428182667280181810799242490858176267238504767989578049873270173480496167876802409911895081454596031933191594558582833902183000691916125240242792
|
12491565001188280413317567481010718415187877075881592686399129558724527778532415562993679017734651781448457672411992338334703123971595455924969506698834077
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.33308506,
1.42492988,
0.38032183
],
[
-0.36217523,
0.24734389,
-0.23847596
],
[
-0.09826326,
-1.07691487,
0.02293812
],
[
0.49838052,
-1.61279252,
0.99658657
],
[
-0.47025806,
-2.1245927,
-0.94250423
],
[
1.15887733,
1.32114902,
1.28328972
],
[
-0.12772948,
2.71601972,
-0.09502933
],
[
-0.96052768,
0.43673869,
-1.07323989
],
[
-1.33473922,
-1.81663421,
-1.52926565
],
[
-0.76523387,
-3.08597637,
-0.39969973
],
[
0.34209697,
-2.5041589,
-1.60123957
],
[
1.05383252,
-1.03800834,
1.60659849
],
[
-0.11787125,
3.4509536,
0.81754907
],
[
-1.00649692,
2.56412,
-0.42066129
],
[
0.4999443,
3.24173942,
-0.7477946
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_439"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4776943162391041037784388
|
4776943162391041037784388702720249237580010918680014496903939624828497139852930599482797520990268299584457204935872634019797207406280726804150759001322775
| 2025-04-17T18:26:41
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.997075
|
[
[
-0.40037603,
4.63172926,
-0.76903571
],
[
0.6339245,
-2.40737564,
0.72609368
],
[
-0.69846767,
-4.48077415,
-1.22386436
],
[
2.95573226,
3.77052237,
1.22481352
],
[
-1.76243878,
1.89577428,
-0.90634051
],
[
-3.10272709,
-1.94846796,
-0.72797253
],
[
1.06895147,
0.83699758,
-0.25363726
],
[
0.32180341,
-0.34426417,
-0.18376053
],
[
0.36983307,
-0.33008179,
0.33511326
],
[
-0.81191976,
-1.12124184,
-0.141406
],
[
1.2683383,
-0.1199417,
0.66613042
],
[
2.05536854,
-0.30813905,
0.49462881
],
[
-0.29538227,
0.16741931,
0.41507108
],
[
-1.35546383,
0.27806732,
1.23791889
],
[
-0.24717612,
-0.52022384,
-0.89375274
]
] |
[] | null | null | null | null | null | null | 4.945034
| 2.288833
| null |
CO_6943323999194232487874509
|
6943323999194232487874509787383016847912420644851580423596884048166807406966504873817776413254938024958645195208519044007534980287617140700584397209415253
|
5414147415820686569655740701099018861892163381388316569128706157485719409026504803773737703766324003300141886962085778390976731431969390589374397318421228
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.82662277,
0.80084092,
0.01884624
],
[
-0.38154984,
-0.44228069,
-0.09396705
],
[
0.95481777,
-0.71953117,
0.33606179
],
[
1.71969069,
0.1626858,
0.57804035
],
[
1.5644804,
-2.16923888,
0.33843608
],
[
-0.0524119,
1.93512055,
0.30609796
],
[
-2.26586685,
1.01361659,
-0.3189568
],
[
-1.1582533,
-1.19892952,
-0.26175833
],
[
2.03717745,
-2.2498689,
-0.66134644
],
[
0.75130277,
-2.8607362,
0.43378399
],
[
2.17301681,
-2.25532595,
1.21212811
],
[
0.79330597,
1.46653292,
0.4132381
],
[
-2.47455394,
2.0333043,
-0.67635496
],
[
-2.76356612,
0.65223874,
0.55340498
],
[
-2.53908835,
0.30360848,
-1.08118192
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_18"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1024555739951155902296679
|
10245557399511559022966793246273227865229845879267788255604153927699381531018037950918571183562425380101389550775147198061431390083142522622630586660493087
| 2025-04-16T21:12:41
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.440313
|
[
[
2.32041185,
1.74683912,
2.12468963
],
[
-2.17149136,
-1.54948653,
-1.50480174
],
[
1.8330432,
2.51552293,
3.95311694
],
[
-0.63477589,
-2.08155772,
-1.83240108
],
[
0.44879223,
0.4030794,
-2.63805596
],
[
0.39901573,
-1.56916135,
0.05901274
],
[
0.6031022,
-0.3717763,
-0.43621054
],
[
0.47753075,
0.75169412,
-0.35295728
],
[
-0.62061046,
-0.37976184,
0.52710053
],
[
-0.14602932,
0.31888696,
1.09563606
],
[
-0.2949641,
0.1831585,
-0.09231429
],
[
-0.78041237,
0.23168053,
-1.51929386
],
[
-0.83349714,
-0.32699327,
0.75725653
],
[
-0.29761201,
-0.73581692,
-0.6472114
],
[
-0.30250331,
0.86369239,
0.5064337
]
] |
[] | null | null | null | null | null | null | 5.031405
| 1.868565
| null |
CO_7727044396328212109202985
|
7727044396328212109202985696717256754818810125052799117577939422558295264235282830575198894121637523611822324391466986536791244471263835552097581700576563
|
2763929506371291675227490289299500358904896635333830675103612933145180664965356341425368492951588740259291064049955107401788804513693755788829380461566304
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.2850565,
-0.50764863,
1.12994813
],
[
-0.10815348,
0.75310248,
0.74247787
],
[
-0.4167637,
0.86972849,
-0.76594439
],
[
-0.76466886,
-0.06347411,
-1.43034573
],
[
0.05521106,
2.17510308,
-1.31163391
],
[
0.73521166,
-1.46925054,
0.36417466
],
[
0.90631438,
-0.67507118,
2.52257326
],
[
-0.61186752,
1.30151299,
1.55760231
],
[
0.95162873,
2.03094079,
-2.00480219
],
[
0.39819877,
2.97726901,
-0.6734131
],
[
-0.68408751,
2.57710617,
-2.02695476
],
[
0.43356967,
-1.32703018,
-0.53058525
],
[
0.17015179,
-0.56746084,
3.30513589
],
[
1.64788864,
0.14179723,
2.79658969
],
[
1.38944633,
-1.70173386,
2.50510767
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_80"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4784416357301225089171622
|
4784416357301225089171622897363638626966901907982081023859788004606358831575537285772067162074813633731038210557585008624712271884337540242749156154120509
| 2025-04-16T17:45:47
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.956628
|
[
[
1.41806959,
-1.87596879,
1.39286053
],
[
-0.9092109,
1.3453106,
1.12796702
],
[
1.50369344,
0.31545742,
-3.15376984
],
[
0.47883274,
-0.7996467,
-0.61676744
],
[
-3.22093751,
-1.97610788,
1.51761474
],
[
-0.38841053,
-0.75168883,
0.050332
],
[
-2.85107128,
-1.69283166,
0.58509586
],
[
-0.32344172,
1.21771004,
1.37780153
],
[
-0.89162733,
1.32132359,
0.0430972
],
[
0.2455564,
0.29815322,
-1.86095476
],
[
3.24006216,
0.24269849,
1.17495552
],
[
-0.2382343,
0.37835651,
-0.88741675
],
[
1.57925562,
1.15217534,
0.20614487
],
[
0.59601672,
-0.40829454,
-0.08968204
],
[
-0.2385531,
1.2333532,
-0.86727845
]
] |
[] | null | null | null | null | null | null | 4.072173
| 2.110266
| null |
CO_6386806852772869463951732
|
6386806852772869463951732847094885145932650089115609205735469269464381457903523452878122223372586512283576742305703538203065823831467403583066156649202058
|
5114192689227961526691628843257902859590646996995451891934929718110578799647438986301243574416277474066404593503189897450052616902686800309716055567321837
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.36404882,
-0.54390435,
1.0802672
],
[
0.0119471,
0.69749074,
0.70945757
],
[
0.50528999,
1.02185096,
-0.53785992
],
[
0.55261702,
0.13094,
-1.41494372
],
[
1.10187993,
2.39034626,
-0.96286507
],
[
-0.00183617,
-1.6092467,
0.38647222
],
[
-0.86343667,
-0.89859826,
2.43725219
],
[
-0.21681275,
1.50856273,
1.34291063
],
[
0.49128914,
3.1425222,
-0.50931564
],
[
1.1495548,
2.38021756,
-2.01270809
],
[
1.99216967,
2.47859242,
-0.46110112
],
[
0.4815737,
-1.25457949,
-0.40698384
],
[
-1.84170351,
-1.57707115,
2.26980465
],
[
-1.2647019,
-0.01672848,
3.00499222
],
[
-0.23739544,
-1.63577107,
3.06914447
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_567"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1025731487950027271788434
|
10257314879500272717884344119964467664866105988449952274592828788216029675522170666682299647306994757867668879280651550129241488278174824298709746321543180
| 2025-04-16T21:09:01
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.121349
|
[
[
0.85436115,
3.16802472,
0.46635461
],
[
1.11294148,
-0.81631456,
0.11915887
],
[
-1.39887366,
0.50204172,
0.3076012
],
[
1.01705755,
-1.43190278,
-1.73375371
],
[
-1.39347998,
0.68526264,
2.06535748
],
[
-1.55726163,
-2.281091,
-0.57222172
],
[
0.3961989,
1.071745,
-3.2728646
],
[
0.12940061,
0.93596317,
0.3488554
],
[
-0.18951201,
0.48010394,
-1.54443922
],
[
-0.20768377,
-0.83787373,
0.67249284
],
[
0.52980061,
-0.93419108,
-0.70232641
],
[
1.04683523,
0.85612397,
0.68465899
],
[
0.19694765,
-0.49742049,
1.27337726
],
[
-0.15733498,
0.60027503,
0.41340206
],
[
-0.37939716,
-1.50074654,
1.47434695
]
] |
[] | null | null | null | null | null | null | 3.466591
| 1.88999
| null |
CO_1090353365251315005636070
|
10903533652513150056360703352576210849921160104554438252160557607978714992648558799332287750654938969347877726090275303353477698006204167232501869727510061
|
284447400048567964441945203374188424425647666341699262406921672192988339527429235506919778723116627183441287808109621661149114435836595532949543671932281
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.91855785,
-0.60139283,
0.1556302
],
[
0.38760636,
-0.43447381,
-0.33731445
],
[
1.308043,
0.66897295,
0.15444281
],
[
0.84015679,
1.54927866,
0.97680181
],
[
2.80712473,
0.76832469,
-0.30006461
],
[
-1.36124429,
0.43320522,
0.91860051
],
[
-1.92224287,
-1.5982712,
-0.27054386
],
[
0.74840796,
-1.3000106,
-0.96753607
],
[
3.35759858,
0.47813768,
0.68185906
],
[
3.05464704,
1.82045176,
-0.66144797
],
[
2.96052001,
0.08525541,
-1.11196815
],
[
-0.60272002,
1.07274397,
0.92616059
],
[
-1.59066757,
-2.08875423,
-1.23965553
],
[
-2.77899896,
-1.06547972,
-0.73443063
],
[
-2.3901699,
-2.185366,
0.46644162
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_305"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1026037078098613655671125
|
10260370780986136556711259665160325392371426195402367963076013530245950966132628535282497164341821211154948804235177604473340479926597294279955971640914121
| 2025-04-16T21:21:56
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.280997
|
[
[
-0.06658131,
0.36601871,
-1.89823951
],
[
-2.90631302,
-0.99359328,
-1.1221467
],
[
0.85316072,
0.33035676,
1.95473248
],
[
-0.51811519,
-0.41003607,
-0.07270469
],
[
-3.06415009,
-0.17216797,
-0.30559709
],
[
1.792902,
0.5699021,
1.86314551
],
[
-1.07035789,
0.52152008,
2.00010984
],
[
2.17614188,
0.94831019,
0.46175189
],
[
-0.1192316,
0.13898443,
0.29302576
],
[
1.08275368,
-1.10411148,
0.00322137
],
[
1.51038533,
0.89752548,
-0.88598868
],
[
0.08322627,
-0.14393443,
-0.25683622
],
[
-0.41084879,
-1.33388907,
-2.67549516
],
[
1.07922055,
0.05332347,
0.62447051
],
[
-0.42219255,
0.33179107,
0.0165507
]
] |
[] | null | null | null | null | null | null | 3.27003
| 1.831582
| null |
CO_8178232113685717784145278
|
8178232113685717784145278234971619190455094544313419365052744874618612170411352909191728026090907862663026098867874351670943230127549008258732218536879568
|
9015931738214637091621781215060204975049560842912576099004735566936743698930487304869088307656413247982477429655796471343658380268688749817042430041784791
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.02749968,
0.78149933,
-0.78313205
],
[
0.81389595,
0.53001109,
0.3955906
],
[
0.34189495,
-0.4214958,
1.26589762
],
[
-0.84295328,
-0.94261689,
1.11929582
],
[
1.1757437,
-0.8487462,
2.50527337
],
[
-1.10667838,
0.26869622,
-1.13868354
],
[
0.74978338,
1.6385887,
-1.85358478
],
[
1.71116677,
1.04332463,
0.47239325
],
[
1.54308998,
0.05050965,
3.02085887
],
[
2.0313294,
-1.31551428,
2.06172191
],
[
0.47829874,
-1.5189007,
3.16871576
],
[
-1.24029106,
-0.51811104,
0.25350217
],
[
0.62244956,
1.07231451,
-2.7097493
],
[
1.80562684,
1.80771523,
-1.74731511
],
[
0.28121038,
2.61392594,
-2.02221888
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_266"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1070570881665582627755661
|
10705708816655826277556614778650695885130090193624877996239113329705076655915960719875396984828673348091122594658156660527701616870174102804586870541266793
| 2025-04-16T18:03:25
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.864227
|
[
[
-0.31601137,
1.5814686,
-0.23675754
],
[
0.48588008,
-0.83376034,
-0.76740394
],
[
-0.28245069,
-4.63592373,
0.3023188
],
[
-0.92068845,
3.10016662,
-0.70461105
],
[
-2.33236999,
0.59608517,
-0.09056823
],
[
1.08122832,
-0.2872227,
0.73653413
],
[
-1.67905946,
2.2286963,
1.04753138
],
[
0.29649056,
-1.46399364,
-0.37949732
],
[
0.62445303,
0.24252313,
0.6767678
],
[
0.77353217,
0.55536728,
-0.73455826
],
[
0.91146746,
-0.25320924,
0.03394103
],
[
0.03912069,
0.22963495,
-0.03782298
],
[
0.92634451,
0.60666649,
-0.39658835
],
[
0.36907322,
-1.13337969,
0.10093648
],
[
0.02298993,
-0.53311921,
0.44977805
]
] |
[] | null | null | null | null | null | null | 4.654349
| 1.700342
| null |
CO_9318685116040188291534944
|
9318685116040188291534944875651874937425395427859639443307916240112345241051682580002008646590983698683778219349885996263232098658002127983383871580431320
|
4809987534858101678651227171927226166271603834325263930917330513758159865982035427845287941689464365825360141491127187772476192196021087986245330812067281
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.68182324,
0.48689147,
1.26304531
],
[
0.2780186,
-0.41560638,
0.36366382
],
[
-0.37348582,
-0.18090951,
-0.88279872
],
[
-0.9007919,
0.8348194,
-1.24701338
],
[
-0.60566086,
-1.57079547,
-1.60551971
],
[
0.11925458,
1.71934767,
1.18254609
],
[
1.72020553,
0.00568338,
2.23143665
],
[
0.70956732,
-1.36582697,
0.56538314
],
[
-1.30684805,
-1.4840005,
-2.49999367
],
[
-1.19252715,
-2.20766563,
-0.84485668
],
[
0.25454462,
-2.13604346,
-1.94195237
],
[
-0.45521351,
1.65750247,
0.36161829
],
[
2.60277375,
0.62274152,
2.29721418
],
[
1.94758519,
-1.00649408,
1.98129308
],
[
1.28177007,
0.15668833,
3.23455212
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_139"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5052409946442117616478301
|
5052409946442117616478301587454602999599252606724817085961449710070911965081310757557856572143880683747498796554156854873759555427822344181436140297656609
| 2025-04-16T20:03:00
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.159505
|
[
[
-2.3336565,
2.26770994,
0.06643707
],
[
1.22420084,
-0.71833461,
0.27845808
],
[
-1.03712978,
-2.03141515,
0.01688537
],
[
0.96634236,
1.46326561,
-0.57914605
],
[
0.42104317,
0.02888727,
0.13692238
],
[
0.74091445,
-0.53365653,
-0.27148546
],
[
2.28308298,
0.12145907,
-2.09421767
],
[
0.19535086,
-0.33075153,
0.09763543
],
[
-1.20523106,
1.20064406,
0.94708325
],
[
-0.20950851,
0.70570826,
-0.92190127
],
[
0.42187257,
-0.89082415,
0.02721053
],
[
-0.12144409,
-0.12365783,
0.48288485
],
[
1.71526186,
-1.72818128,
-0.11567167
],
[
-0.63063773,
-0.40624657,
-0.26760533
],
[
-2.4304614,
0.97539345,
2.1965105
]
] |
[] | null | null | null | null | null | null | 3.418069
| 1.666664
| null |
CO_5271997585570312122514722
|
5271997585570312122514722405033599243576007735420107324525117333030786491345520843447853231806844904293731458442127467760202562122463264985616368368953962
|
9597188389791246497582000200924170608513966478028628820768962192801464748419408997293430898767724233207458704252621898892189291992325177203029242321871908
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.70864899,
-0.65628854,
0.53404468
],
[
0.63749759,
-0.41083603,
0.44191853
],
[
1.19805503,
0.83696677,
-0.053216
],
[
0.35865197,
1.69153599,
-0.41548659
],
[
2.72111909,
0.94254635,
-0.11199938
],
[
-1.58378949,
0.3255876,
0.20301966
],
[
-1.43800579,
-1.89580469,
0.90304547
],
[
1.32541831,
-1.20295232,
0.73920394
],
[
3.27508924,
0.26958368,
-0.90569691
],
[
3.10237386,
0.53394525,
0.89165008
],
[
2.92165912,
2.05040687,
-0.24050611
],
[
-0.96962682,
1.06553313,
-0.20815044
],
[
-0.71020408,
-2.60054349,
1.19424302
],
[
-1.91207743,
-2.22668815,
-0.01908051
],
[
-2.0202224,
-2.01289973,
1.7471772
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_306"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1073612566481214757204849
|
10736125664812147572048492808572377609347636940072407161213228098651707202177411105089374981017003504631589232894273406211169389850184661890541687430236516
| 2025-04-16T21:56:50
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.306835
|
[
[
1.33104989,
-0.85479443,
-0.18882582
],
[
-0.97579566,
1.16378577,
0.47760305
],
[
0.31661452,
0.8738285,
0.00031972
],
[
-1.14808263,
-1.01029988,
0.03986239
],
[
-0.56777907,
0.25040184,
0.37643827
],
[
1.88244844,
-0.01123926,
1.50991153
],
[
-0.93717047,
-0.12723203,
-1.50085856
],
[
-0.38898709,
-0.75079323,
-0.38553533
],
[
1.08854406,
0.23709621,
-0.31116011
],
[
-0.11432727,
-0.94626616,
-0.88665529
],
[
-0.28529856,
0.74529998,
0.60872932
],
[
-0.32115417,
-0.49194993,
-0.64247328
],
[
0.22459325,
0.33807297,
0.5044599
],
[
0.42531919,
0.04955292,
0.2540773
],
[
-0.52997443,
0.53453674,
0.14410689
]
] |
[] | null | null | null | null | null | null | 2.413208
| 1.182087
| null |
CO_1173615097634548618399008
|
11736150976345486183990080987071286246187053790270875764253664678602615299091064283915924253376956586018867869947304179719735845147602338066537101080402955
|
10085216313848761186751151827763234289093309184960145176900561568385302462808779692858141961609720759012128317850981751221863164695207024139350465598524639
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.41508025,
1.14923204,
-0.1778137
],
[
0.75924679,
0.55686764,
0.36023578
],
[
0.82734882,
-0.84503554,
0.74695261
],
[
-0.16006453,
-1.55234359,
0.5392955
],
[
2.12330537,
-1.33468437,
1.35758943
],
[
-1.58154318,
0.52113774,
-0.5040558
],
[
-0.28871491,
2.52204655,
-0.70769543
],
[
1.55359412,
1.30594628,
0.6442356
],
[
2.8987401,
-0.73824986,
0.90717863
],
[
2.3364428,
-2.39506626,
1.37067796
],
[
2.17506278,
-1.1706764,
2.43813315
],
[
-1.40001861,
-0.34066147,
0.00340302
],
[
0.07987533,
2.39124209,
-1.76572376
],
[
0.29739436,
3.2519366,
-0.14895054
],
[
-1.30308193,
2.8892517,
-0.87630825
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_542"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1075305757300716851610349
|
10753057573007168516103498594369743672755284086060288283132245584973078691005145499162210563418217489697622149949647196168376598674679022045101297733074069
| 2025-04-16T21:13:01
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.29556
|
[
[
0.53252988,
0.7178849,
0.54182756
],
[
0.14040803,
1.19626796,
-1.32380606
],
[
-0.67666243,
-0.02673005,
1.47332194
],
[
-0.93967198,
-0.22869617,
-0.40497694
],
[
-1.23153401,
-0.88038639,
-0.7379845
],
[
-0.48931393,
-0.46499782,
-0.64553972
],
[
0.6187592,
-2.49691727,
2.59858672
],
[
1.2159647,
-0.41572454,
0.30982069
],
[
0.22768229,
1.06357808,
-0.012287
],
[
0.11528202,
0.04287546,
0.26084053
],
[
1.69358095,
-0.64490007,
0.20630114
],
[
0.06478442,
0.49287137,
-0.18476863
],
[
-0.72901778,
0.21586714,
-0.96564302
],
[
-0.6729202,
1.63467187,
-0.23546932
],
[
0.13012885,
-0.20566448,
-0.88022339
]
] |
[] | null | null | null | null | null | null | 3.656516
| 1.383839
| null |
CO_1027824304837779280566760
|
10278243048377792805667604979300083401184459513434982368965947821939995084436651654788036415459914862451865597872422243626498145503964807696039200942496929
|
4282568677321059027826070294938433146745767985855319519731850132669726907881020972177256053901238225476533024104721589284146602968913569008846143727053066
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.47016096,
1.31118453,
-0.0264612
],
[
0.82417775,
-0.02021075,
0.4697076
],
[
-0.01109835,
-1.09496581,
0.363775
],
[
-1.26163825,
-0.96858148,
-0.019762
],
[
0.34811739,
-2.38727498,
1.02568028
],
[
-0.71884025,
1.66924031,
-0.11602288
],
[
1.56298614,
2.41678212,
-0.24024877
],
[
1.8160829,
-0.12755089,
0.84282852
],
[
-0.19684723,
-3.33277936,
0.69663692
],
[
0.18855163,
-2.2933291,
2.11035167
],
[
1.37571461,
-2.4938436,
0.77658221
],
[
-1.43078041,
0.01071111,
-0.11177041
],
[
2.25760169,
2.34225008,
0.68514096
],
[
1.04284605,
3.33601889,
-0.18700534
],
[
2.2456032,
2.32440698,
-1.0772679
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_294"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5084454125474131208733738
|
5084454125474131208733738925004959326523065362569727048014881564196355414946866929459936917539888188385878911476825277469150978941134057676505578818660857
| 2025-04-16T18:47:34
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.859497
|
[
[
1.25338636,
-0.14046592,
1.41841171
],
[
-0.1729087,
-4.39506814,
-2.7134937
],
[
-0.79005272,
2.48156755,
0.43760623
],
[
0.23076321,
-2.40834585,
-1.09748227
],
[
0.22423821,
-1.65364329,
-1.56804773
],
[
1.29468333,
0.10244029,
1.71219229
],
[
1.39530124,
3.11816032,
1.2819615
],
[
0.31944216,
3.99879525,
2.30527089
],
[
-0.29094427,
0.3791022,
0.30342275
],
[
-0.44811834,
0.84572205,
1.21795823
],
[
0.6431164,
0.38024713,
0.16771358
],
[
-2.54558198,
-0.32707686,
-3.57050945
],
[
-0.36850442,
-2.53012765,
1.2028269
],
[
0.54685811,
0.07789741,
-0.78410744
],
[
-1.2916786,
0.07079552,
-0.31372351
]
] |
[] | null | null | null | null | null | null | 5.16813
| 2.498128
| null |
CO_1595729411574488054371901
|
1595729411574488054371901259285027207353579440700295803363871793768029204386976859586182734307037668367306729969591558356979712874467890400901339380101638
|
11690991436657648074106184220413753265053682173520730295114728916313605379641486867586151953957436373772814311971633421454196181236510829476346558394017878
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.93031076,
-0.19874836,
0.96147739
],
[
0.11447237,
0.8521621,
0.62247793
],
[
-0.73115887,
0.68962126,
-0.53282789
],
[
-0.75897782,
-0.33632195,
-1.18196836
],
[
-1.61439923,
1.86205864,
-0.99916248
],
[
1.04607513,
-1.42036969,
0.45822108
],
[
1.84114541,
-0.12828545,
2.10946393
],
[
0.23391223,
1.70509149,
1.12306809
],
[
-0.98714793,
2.72260374,
-1.28777558
],
[
-2.45275399,
2.01339873,
-0.34386124
],
[
-2.15760925,
1.45597237,
-1.9027397
],
[
0.54051384,
-1.37404641,
-0.31216738
],
[
1.64791043,
-0.89432171,
2.78960123
],
[
1.5509734,
0.71891662,
2.80236597
],
[
2.98187357,
-0.12505694,
1.95849904
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_200"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5072971983852339348719080
|
5072971983852339348719080303106673273467557892986433165724306741293643080555123213175513600657120380181311058454089253613858539049430876066025286964254570
| 2025-04-16T21:57:13
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.070058
|
[
[
-0.37581836,
-0.72569809,
-0.1523206
],
[
1.39524755,
-0.1893916,
0.07023289
],
[
-1.9462337,
3.06783115,
1.14880669
],
[
2.13638936,
-1.35100227,
0.20206558
],
[
1.47641314,
0.6978048,
-2.48321496
],
[
-0.28372872,
-0.89362942,
-0.17955677
],
[
0.65181308,
0.32580777,
2.45036077
],
[
0.07650804,
1.75837082,
0.3460502
],
[
-0.97810811,
0.69432632,
0.01488325
],
[
-1.04751949,
-0.85421303,
1.83061585
],
[
0.5884993,
-0.33588055,
0.08337382
],
[
-1.5421587,
-1.25337442,
-0.79273539
],
[
-0.90040927,
-1.08820089,
-1.18623446
],
[
0.24225767,
0.79592211,
-0.68901188
],
[
0.5068482,
-0.6486727,
-0.663315
]
] |
[] | null | null | null | null | null | null | 3.810403
| 1.809561
| null |
CO_1003688482093330214907936
|
10036884820933302149079369567908045272851082937095536575909650189084393032681018680934637585378010079139476490652179769108649638879364253078632616518499732
|
10113609670579699992313311625483922015900620639888045201944106177909617624993408000155826033335332322981825728344653645070665932888364115243013262752708628
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.99803377,
-0.29062342,
-0.19194128
],
[
-0.16400502,
0.76853977,
0.22172503
],
[
1.18605131,
0.62285527,
0.54867315
],
[
1.88171148,
-0.44978432,
0.62219231
],
[
2.00819983,
1.7635709,
1.10148062
],
[
-0.53268478,
-1.43983267,
-0.27570438
],
[
-2.47169514,
0.04636092,
-0.51217332
],
[
-0.68803247,
1.69020693,
0.2078279
],
[
1.50529448,
2.56979495,
1.61058112
],
[
2.6504001,
2.2432835,
0.19849854
],
[
2.69242051,
1.36589273,
1.85275499
],
[
1.38258932,
-1.23704272,
0.42004915
],
[
-2.78843331,
-0.58938921,
-1.29415459
],
[
-2.64107086,
1.09518764,
-0.72592952
],
[
-3.11854853,
-0.02881167,
0.42407806
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_420"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5115388820111353952746467
|
5115388820111353952746467409002742331430004842115264406878251977827936876067831130057337291223584271076109949775572135511838743364030172969732362186490550
| 2025-04-16T21:37:17
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.170513
|
[
[
-0.10657067,
-0.6341443,
-1.85023965
],
[
-1.0518928,
-0.06268938,
-0.0158634
],
[
-1.55914295,
1.0032629,
-1.77786009
],
[
-0.88615999,
0.31453349,
-1.4574983
],
[
2.27693137,
-1.5108919,
0.90831587
],
[
1.91847492,
0.38846994,
1.36227463
],
[
2.06536074,
0.15164073,
2.86162695
],
[
-0.21899251,
-0.30574818,
0.4622666
],
[
-0.39276616,
0.50028846,
-0.5747241
],
[
-0.4714092,
1.08128112,
-0.12036106
],
[
-0.84543285,
-0.87611552,
0.28864195
],
[
0.5783776,
-0.13110871,
1.13443827
],
[
0.68822873,
0.08949592,
-0.97455246
],
[
-0.56410686,
-0.39143736,
0.00245665
],
[
-1.43089938,
0.3831628,
-0.24892186
]
] |
[] | null | null | null | null | null | null | 3.532367
| 1.644535
| null |
CO_5284446788103624095304350
|
5284446788103624095304350310950071306022726660062876746343363071672127780437031152427217404282297989792578563605658427925797016390450891249131073273039064
|
7692813277795498374214248252226712149754557393942119472212443766064916103676247832857297515558416022406366785365448279317490064482518236955267914278417159
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.82067133,
-0.12158908,
1.20031278
],
[
-0.32478889,
-0.57986095,
0.50597634
],
[
-0.63401319,
0.1101369,
-0.63837431
],
[
0.20599912,
0.89246358,
-1.27480335
],
[
-2.01893606,
0.29367399,
-1.32250137
],
[
1.56950889,
0.66884633,
0.57233518
],
[
1.15063805,
-0.6134645,
2.52775677
],
[
-1.09811055,
-1.22444603,
0.90877766
],
[
-1.77458706,
0.25793476,
-2.38429932
],
[
-2.406423,
1.2137006,
-0.92117287
],
[
-2.68446969,
-0.50957604,
-1.0735314
],
[
1.07191038,
0.88754287,
-0.78011375
],
[
0.3248462,
-0.9585735,
3.23529274
],
[
1.68970305,
0.25900091,
3.01672072
],
[
2.06386653,
-1.33197387,
2.51995034
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_271"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1080362325569989003866845
|
10803623255699890038668451963812565201008892916024382537079746859174107629503843010080896959359540865477680133105674323635222650623205343595075809189924527
| 2025-04-16T16:32:07
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.856138
|
[
[
2.4344399,
-0.81605763,
1.98310922
],
[
-4.49787377,
2.97797622,
-2.3876884
],
[
0.17749699,
-0.69410915,
0.77093421
],
[
0.27107321,
-0.87049047,
-0.40569956
],
[
1.32185428,
0.89820214,
0.30916234
],
[
1.78901838,
-1.65882953,
1.08083848
],
[
-0.644438,
-2.16020915,
-0.46061976
],
[
0.51525143,
-1.67775888,
-0.54340717
],
[
0.44696639,
-0.36683343,
-0.52814439
],
[
-0.85720609,
0.78784475,
0.24248189
],
[
-0.16643419,
-0.58804092,
0.35246269
],
[
-2.03302555,
3.03916741,
-1.15865458
],
[
1.17148516,
0.06955217,
-0.04011045
],
[
0.20701613,
0.71367106,
1.52527994
],
[
-0.13562426,
0.3459154,
-0.73994446
]
] |
[] | null | null | null | null | null | null | 5.899175
| 1.989369
| null |
CO_1252927614350431286719027
|
12529276143504312867190276629461643346488548521191641175283181233743443040408563407399502837538533462843983804289346643630460180687313863487544045462733815
|
2870773955553655334201154447161624049963024024321882574494486313312026641094340420988322746050929173898812296715857675797646991669899758892840223298839749
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.96035552,
-0.54598575,
0.75775532
],
[
0.05420523,
-0.56307999,
-0.19039763
],
[
-0.78145031,
0.66559884,
-0.54668322
],
[
-0.57176414,
1.81038355,
-0.09112849
],
[
-2.04755633,
0.39158576,
-1.41372635
],
[
1.40599569,
0.51459466,
1.4117772
],
[
1.76256155,
-1.74185282,
1.08904542
],
[
-0.61207323,
-1.37542211,
-0.40106647
],
[
-1.82127959,
0.32196635,
-2.48056671
],
[
-2.602313,
1.31200473,
-1.35161363
],
[
-2.6648346,
-0.45792761,
-1.13295735
],
[
0.92966708,
1.24875218,
1.11047796
],
[
2.75814383,
-1.36338806,
1.25283418
],
[
1.72418649,
-2.45892202,
0.17512963
],
[
1.5048651,
-2.27705278,
2.05798382
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_56"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1080169022741199270417731
|
10801690227411992704177314598771618033868992011247662260556959485519473354586434619655273363683284759180510379979921442790495330632247030795416826796464443
| 2025-04-16T21:28:46
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.058004
|
[
[
-1.20662637,
-2.88827244,
0.54793131
],
[
1.76944049,
2.44828818,
0.29024548
],
[
0.55254949,
0.92893203,
-0.83502756
],
[
-0.06206251,
-0.02977833,
0.05419585
],
[
1.46604117,
-0.055706,
-1.58924213
],
[
1.22236378,
1.43435135,
-0.72672493
],
[
-0.16050099,
2.22922843,
1.1103792
],
[
-0.42434667,
-0.43695905,
-0.27443869
],
[
-2.66934375,
-0.214286,
0.51435201
],
[
0.97918127,
-0.93435727,
0.61761157
],
[
0.15133049,
0.28475383,
-0.09966956
],
[
-1.0828119,
-1.52488552,
0.37410353
],
[
0.06867675,
-1.93051798,
-0.35248652
],
[
0.07429077,
0.45071745,
0.34909058
],
[
-0.67818202,
0.23849131,
0.01967987
]
] |
[] | null | null | null | null | null | null | 3.177781
| 1.648627
| null |
CO_8640674083409198565397799
|
8640674083409198565397799728496374429574571699164051517111199914098494011138858746253830578594636022725082088927650363575904185353904238890522174605532747
|
6678606453853592586177794925723269894871378665865314305009397670215935638115763428268745977775596621767188633133619125899287737769961544603444876742131833
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.06696797,
1.03559344,
1.00911279
],
[
-0.42502633,
-0.36899536,
0.60433995
],
[
0.29315099,
-0.84912192,
-0.45621395
],
[
1.29506033,
-0.16283171,
-1.05038428
],
[
-0.21906754,
-1.99907405,
-1.21831147
],
[
0.83672152,
1.69709787,
0.52030217
],
[
-0.9122429,
1.4317944,
2.15309068
],
[
-1.15934496,
-0.89072442,
1.20902456
],
[
-1.239692,
-2.08006856,
-1.04843121
],
[
0.15978882,
-2.99788447,
-1.09532502
],
[
-0.10795283,
-1.82754702,
-2.30474065
],
[
1.47331264,
0.79277932,
-0.62977634
],
[
-0.88563658,
2.57095108,
2.44781772
],
[
-0.60846936,
0.73682826,
2.96542518
],
[
-1.92482003,
1.09771833,
1.91748737
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_256"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1082036823260885670354943
|
10820368232608856703549432274036403000337315013800488429526603650417470558075202721407426465449349906157964574572585644873575380985221890112109972713373615
| 2025-04-16T16:34:13
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.523709
|
[
[
1.24001355,
0.96614425,
-0.98048746
],
[
0.32110864,
-3.51729604,
3.74748355
],
[
-1.51495911,
2.88189478,
0.10681568
],
[
2.8494183,
-2.20673536,
1.64219746
],
[
0.13380602,
0.67723548,
-0.88052822
],
[
0.18163533,
0.05127909,
-0.13096425
],
[
3.46813039,
0.55525134,
-0.34499566
],
[
-2.96792054,
2.57693458,
-2.15340138
],
[
1.06774911,
-0.86795346,
-1.10708689
],
[
-0.13798305,
0.44938051,
0.84301692
],
[
-0.7514021,
-0.47974729,
-1.16913098
],
[
-1.01102481,
-0.38343338,
-0.47209296
],
[
-0.28048154,
1.48686805,
0.99546053
],
[
-0.1372231,
-0.86241368,
2.64793042
],
[
-2.46086709,
-1.32740887,
-2.74421677
]
] |
[] | null | null | null | null | null | null | 5.149574
| 2.498564
| null |
CO_8148015106494953994659973
|
814801510649495399465997330784793682490282459947874533838482637226342020645280557071830527434102677945459290388774487206566381013094759490211560755477547
|
7828068010252125265372652840820808188580426906260563071805663120734933075030397028366508090587996046635364446418825299062789353770327550845008583643806187
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.69026468,
-0.06893021,
1.0892746
],
[
-0.29686401,
0.6066276,
-0.0877251
],
[
0.92104273,
0.3555305,
-0.76303957
],
[
1.86281941,
-0.18910334,
-0.24727202
],
[
0.9901714,
0.97169656,
-2.08947983
],
[
0.20365043,
-0.7145715,
1.85751666
],
[
-2.08304083,
0.02853057,
1.67646631
],
[
-1.02385101,
1.2353495,
-0.37307097
],
[
1.88677141,
0.64817848,
-2.56025095
],
[
1.04155098,
2.06499229,
-2.21302508
],
[
0.07210435,
0.70815917,
-2.57849532
],
[
1.14398825,
-0.50259969,
1.52059896
],
[
-2.27976298,
1.06219341,
1.82791451
],
[
-2.05813124,
-0.61791332,
2.49124872
],
[
-2.87730695,
-0.29795898,
1.12942398
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_501"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1083138584009693152312345
|
10831385840096931523123458570194428632258968362086445122425325938558481397228488274500977059343829850595315484186629841032716120861850733668978029415357907
| 2025-04-16T21:17:32
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.882049
|
[
[
0.67664049,
0.9903356,
2.03096355
],
[
0.88598113,
1.56552751,
-1.15998364
],
[
-1.81324516,
2.01521238,
0.00830848
],
[
-1.17980427,
-3.18950693,
1.55673827
],
[
0.79270833,
1.64349001,
0.42704636
],
[
0.07311122,
-1.84497981,
-0.20289689
],
[
-0.48218864,
-0.64832689,
-0.36159398
],
[
0.03923467,
-0.35095474,
-0.54610665
],
[
0.40536211,
-0.10337695,
-0.43038154
],
[
-0.61520755,
-0.24468281,
-0.54942895
],
[
-0.00258721,
-0.51066268,
0.30964453
],
[
0.22740902,
0.07596773,
-0.46238217
],
[
0.92119216,
0.77809714,
-1.73571723
],
[
-0.80349572,
-0.64214348,
0.64304379
],
[
0.87488942,
0.46600391,
0.47274607
]
] |
[] | null | null | null | null | null | null | 3.740097
| 1.548035
| null |
CO_1256505880439160620901594
|
12565058804391606209015947637582198677914446317052874583461815235982430628737542361134247054908827341352958151034883562614115310029761042301930999860958623
|
6932639259348888504718136207915890105516039582780390747247135902105780239657490837496434870876567558334626545324835496371378852399854087418307455951749125
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-1.01400983,
0.54777812,
0.55303463
],
[
0.31062179,
0.82738297,
0.03442856
],
[
1.32126119,
-0.11614621,
-0.26146245
],
[
1.16763971,
-1.28128277,
0.24406328
],
[
2.49257925,
-0.1318408,
-1.18105105
],
[
-1.35523943,
-0.57558972,
0.94300393
],
[
-1.87606481,
1.72304783,
1.08590948
],
[
0.51730484,
1.90995124,
-0.10551505
],
[
2.4280766,
-1.1434475,
-1.60237858
],
[
3.45370103,
-0.01805614,
-0.58004331
],
[
2.46519855,
0.68697557,
-1.94882431
],
[
0.27835824,
-1.29805076,
0.76541774
],
[
-2.86085808,
1.31129974,
1.57138116
],
[
-1.80742608,
2.6341005,
0.4103795
],
[
-1.40558119,
1.97724996,
2.03484622
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_454"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5189809029382123029767393
|
5189809029382123029767393233376291512285808901450052648819955564513988291636388353520982313528791287557317646149513180635701181665969958371515909116167353
| 2025-04-16T18:30:27
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,390.918454
|
[
[
4.77283985,
2.0082591,
-0.74767796
],
[
-3.57828109,
-0.83176376,
-0.17797022
],
[
3.2490979,
-0.22548246,
-0.28920801
],
[
-0.17188325,
-0.00489332,
-0.16479189
],
[
-1.67570517,
0.63587519,
1.5327314
],
[
-2.56313771,
-1.4336465,
-0.56440513
],
[
-1.4305336,
-1.33401298,
-1.54572252
],
[
0.7723537,
0.57328906,
1.03615951
],
[
-0.21809495,
0.80590113,
0.58677171
],
[
-0.88179783,
0.22768844,
-0.27240556
],
[
1.96364761,
-1.30177028,
-0.5986455
],
[
-1.57974311,
-0.48340738,
-0.39805287
],
[
-0.10295761,
0.34831046,
0.48808275
],
[
1.17073882,
0.72028657,
0.91540105
],
[
0.27345644,
0.29536672,
0.19973326
]
] |
[] | null | null | null | null | null | null | 5.231838
| 2.032258
| null |
CO_8863931882113078550894224
|
8863931882113078550894224616210042559578062096226876193407680941307271937071544228305240125168126672583437915274287386798389420713706521971497363669506641
|
10811223187323481988505113241172564201849481070025703198138342978118852300382616011342009330802829129261882923484995017883001938601248803605219331320350054
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
0.79360945,
0.33175848,
-0.6879495
],
[
0.80217193,
0.37401461,
0.6718035
],
[
-0.50792557,
-0.0327963,
1.32316503
],
[
-1.45632074,
-0.5048889,
0.67485775
],
[
-0.35300618,
0.03316117,
2.80230479
],
[
-0.02559213,
-0.25068381,
-1.45763507
],
[
1.92547261,
0.96717726,
-1.48606165
],
[
1.62159916,
0.88781951,
1.10790977
],
[
0.6514903,
0.45803549,
2.9403519
],
[
-0.17432237,
-0.97896578,
3.26529522
],
[
-1.26857489,
0.63736919,
3.30026958
],
[
-0.65082929,
-0.57379585,
-0.72818451
],
[
2.21532308,
0.23445743,
-2.29884382
],
[
2.79802099,
1.18896378,
-0.92618713
],
[
1.49018212,
1.81389263,
-2.05522342
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_486"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5218144317297729611112111
|
521814431729772961111211182704441859701018538116419986514468185424544439757471760510974995736747132170258104784074127161092141436963770509138450090742992
| 2025-04-16T18:58:19
|
DS_k0rexhnv58vn_0
| 1
|
ORCA 5.0
|
DFT-PBE-D3
| -9,391.036238
|
[
[
-0.94861542,
1.57727827,
-1.60571486
],
[
0.01553849,
-2.03897157,
1.78337421
],
[
1.36914325,
0.89370289,
-2.25070651
],
[
0.84114876,
-0.8267145,
0.37919406
],
[
-1.81976938,
-0.0999667,
1.57727171
],
[
0.7748598,
-0.28286225,
0.98826458
],
[
0.00357744,
-1.9213082,
0.00653387
],
[
-1.14272842,
3.114557,
-0.10859332
],
[
1.26743131,
0.1485256,
0.94911177
],
[
0.78230502,
-0.73195963,
-0.64669357
],
[
-1.12321469,
-0.68676313,
-0.81310856
],
[
0.32681726,
-0.60654977,
-0.79565072
],
[
0.56007163,
0.4180077,
1.39414216
],
[
-0.44275472,
-0.2121802,
-0.7035402
],
[
-0.46381033,
1.2552045,
-0.15388464
]
] |
[] | null | null | null | null | null | null | 3.31935
| 1.821095
| null |
CO_2044831185973623982143915
|
2044831185973623982143915420881106681684399005020965387354099680165918352503206761682247620346548449704206073245451627049307186988306938585614034562271660
|
6415333523897637187662641767382832430973050165692929946078065141185975745091253208684745655408794830978575322452460612400200962708950365888075881738430655
|
[
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] |
[
[
-0.72888323,
-0.14156189,
1.05025161
],
[
-0.08387729,
0.77081561,
0.20423517
],
[
1.07347727,
0.48154749,
-0.51666772
],
[
1.49893869,
-0.68293682,
-0.56780537
],
[
1.71809547,
1.66533797,
-1.42467795
],
[
-0.46240258,
-1.4208378,
1.06755321
],
[
-1.94035874,
0.38103706,
1.73949406
],
[
-0.58097638,
1.65367809,
0.07354654
],
[
0.81633808,
2.03883178,
-2.05265224
],
[
2.44361808,
1.28354226,
-2.11641196
],
[
2.26608552,
2.44952812,
-0.77116276
],
[
0.43703333,
-1.41585322,
0.61501606
],
[
-1.86798458,
0.30345919,
2.80831536
],
[
-2.79866541,
-0.29343254,
1.62667112
],
[
-2.14342347,
1.36898932,
1.39873468
]
] |
[
true,
true,
true
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"test_600K_MD_424"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Batatia, I., Batzner, S., Kovács, D. P., Musaelian, A., Simm, G. N. C., Drautz, R., Ortner, C., Kozinsky, B., and Csányi, G. BOTnet ACAC 2022 test 600K MD. ColabFit, 2023. https://doi.org/10.60732/c83f94bc
Cite this dataset
Batatia, I., Batzner, S., Kovács, D. P., Musaelian, A., Simm, G. N. C., Drautz, R., Ortner, C., Kozinsky, B., and Csányi, G. BOTnet ACAC 2022 test 600K MD. ColabFit, 2023. https://doi.org/10.60732/c83f94bcThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_k0rexhnv58vn_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
BOTnet ACAC 2022 test 600K MD
Description
Test set of decorrelated geometries sampled from 600 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.
Dataset authors
Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi
Publication
https://doi.org/10.1038/s42256-024-00956-x
Original data link
https://github.com/davkovacs/BOTNet-datasets
License
MIT
Number of unique molecular configurations
650
Number of atoms
9750
Elements included
C, H, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 14
Size of downloaded dataset files:
759 kB
Size of the auto-converted Parquet files:
759 kB
Number of rows:
651