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_4923455685444908826133967 | 4923455685444908826133967062923326086420024404111899104477137896853607962525900732644557710122063846018559390748975388678412954573107113593160396011860127 | 2025-04-16T19:02:01 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.242197 | [
[
-0.67476528,
0.23453095,
-0.91124845
],
[
0.41502061,
-0.80931111,
1.28775156
],
[
-0.95767082,
0.89368683,
-1.46580198
],
[
1.28405399,
-0.89343056,
-0.0634849
],
[
-0.61071383,
-1.84751613,
0.57363303
],
[
-0.80717528,
0.722... | [] | null | null | null | null | null | null | 2.299972 | 1.346264 | null | CO_1061151434793348854663063 | 10611514347933488546630639158335792923241725554987677525053037308129638068929540163268012513245459841021302430041749467744021176765481909031309308427402638 | 9368026692401498916984353316863283420269874350514822126733017936701288358922881215944468965686467356287597430269219531859824017187205735608533105692962735 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.00700105,
-0.91417233,
0.88965312
],
[
0.58409386,
-0.15488738,
-0.22504811
],
[
0.31246392,
1.11485322,
-0.62465994
],
[
-0.83641131,
1.76310087,
-0.23749785
],
[
1.03694007,
1.86621678,
-1.75904731
],
[
-1.04451959,
-0.594... | [
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_300K_MD_639"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4928619915401569378755744 | 4928619915401569378755744262580407984458193770554345867295843650627833975588216632097432141733697269418205815302351823511612962241855480693227006968360619 | 2025-04-16T16:49:48 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.305135 | [
[
0.12505887,
-0.44831974,
-3.3703507
],
[
-0.34519034,
0.23389452,
1.87813504
],
[
-0.32533339,
-0.41125849,
1.22610424
],
[
-1.05299269,
-0.88222318,
-1.4519738
],
[
-0.61838635,
-0.99885396,
2.18768636
],
[
-0.36469222,
0.070... | [] | null | null | null | null | null | null | 3.784181 | 1.854631 | null | CO_4308211843236599709883121 | 4308211843236599709883121132677254292098328113810096324452393577656538175662207242216163572169870347148835520639715613664042793524836439814047654647456726 | 625899500260468254394532186348756802931115151308105505030676316688495908667539046085923990753287168861226249140550104604039339113253065614858490745647356 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.12219669,
0.7710419,
0.43087878
],
[
0.3247804,
0.17874773,
-0.63296345
],
[
-0.87132672,
-0.42980184,
-0.36898745
],
[
-1.37397326,
-0.49200107,
0.87773613
],
[
-1.64324162,
-1.07528994,
-1.48441638
],
[
0.82490806,
0.49442... | [
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_300K_MD_485"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4928068709422377977957843 | 4928068709422377977957843097918887746472192885531484714865631032153566319906475712805223146389976325813288030545786519304008367399827833369544525629909708 | 2025-04-16T16:56:51 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.487503 | [
[
0.00613647,
-1.49368063,
-0.30690307
],
[
2.08964302,
-0.11430938,
0.73464367
],
[
-1.27221741,
1.38057362,
1.03684033
],
[
0.12844223,
0.42675285,
0.48797106
],
[
-1.80817485,
1.09710611,
0.47708315
],
[
-0.46690127,
0.711465... | [] | null | null | null | null | null | null | 3.938533 | 1.594254 | null | CO_9081418980293349994523331 | 9081418980293349994523331382409859719405631887246521760202596963272848248067242616956623748680061728155214561185980715170820726833395552699302812863022560 | 8878747718402879895499607328101899004171599323700824908554558316361658798367411905037669449975155124822695849957389092770944510318105513347529247502333440 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.10314549,
0.54588921,
0.72054034
],
[
0.43172418,
-0.5155211,
-0.07765849
],
[
-0.76805622,
-0.33261087,
-0.67210644
],
[
-1.49616043,
0.78632295,
-0.45477873
],
[
-1.50513578,
-1.35780478,
-1.42947039
],
[
0.64050829,
1.683... | [
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_300K_MD_60"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4937849275233647513749951 | 4937849275233647513749951024540084218533526789946214966842533730862831990512333317114603151323161230173127311030209286524909678173051371443359599854834596 | 2025-04-16T17:32:32 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.704299 | [
[
0.956881,
-1.41522463,
-0.14590415
],
[
0.03564637,
0.78875444,
-0.30113557
],
[
0.22691517,
-0.53061495,
0.07880756
],
[
-0.37288359,
-0.50186052,
0.0928512
],
[
0.80934221,
1.92517559,
0.56562924
],
[
0.70644987,
-0.10440353... | [] | null | null | null | null | null | null | 2.163625 | 1.010644 | null | CO_6247442601523828967261495 | 6247442601523828967261495525390228743616595759013300733077042758961673136837076838459366643576779515938896884103953897460317921494487376904398957038687915 | 1231999565131430965996577572849683077960703818021660086870989184065053434092652477447838322664718060360203790866918383898076713479747353100424007141910191 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.22599488,
-0.98294127,
0.42484921
],
[
-0.63894363,
0.06196059,
0.44266512
],
[
-0.26480071,
1.34395415,
-0.15392945
],
[
0.89523654,
1.63094293,
-0.55098854
],
[
-1.3968621,
2.30925262,
-0.25714386
],
[
1.45396783,
-0.83286... | [
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_300K_MD_281"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003743104174948891104509 | 10037431041749488911045098493357999802082318130891910448650228075483600880670876571340592963790214265707788952387988513633496715840626699432515074996198259 | 2025-04-16T22:03:29 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.32504 | [
[
0.8408063,
0.24739569,
-0.45834296
],
[
1.41938698,
0.03800939,
-2.68959083
],
[
-2.83787184,
0.95951736,
-0.11332043
],
[
1.26711903,
-0.61781882,
0.72421076
],
[
-0.16561127,
-0.15730442,
2.57753385
],
[
-1.29134799,
-0.3784... | [] | null | null | null | null | null | null | 3.041382 | 1.369791 | null | CO_5342145488946566194323228 | 5342145488946566194323228512040628261860648998879731901312367916218440769035533063345163584677594548254562002978633970726572319044639460364947044392566806 | 10837102755198294767413821543360433067972860363247317661999902446982491783173936254517741893973575193172118553375384681401151132409898383413602665111356722 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.05407904,
0.29789245,
-1.13029234
],
[
0.76730179,
0.51990872,
0.05835702
],
[
0.34032762,
0.13874541,
1.26896273
],
[
-0.99168209,
-0.00999994,
1.52941185
],
[
1.2466446,
0.01559137,
2.36489899
],
[
-1.27962445,
0.36217025... | [
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_300K_MD_358"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008905466470501993953429 | 10089054664705019939534294157727627659361451098656486307596114381731097451462185524985275641764374402911138007988746609837868402153438381111828552477412590 | 2025-04-16T17:13:46 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.072594 | [
[
-0.79403676,
-1.43546555,
0.05580074
],
[
-0.49264329,
2.86398207,
0.21914243
],
[
3.02704016,
0.35040109,
-0.1196807
],
[
-1.98219397,
-3.05394541,
-0.4033667
],
[
0.45943352,
0.92751122,
0.47806243
],
[
2.98588727,
-0.871564... | [] | null | null | null | null | null | null | 3.663111 | 1.996842 | null | CO_5317704805186743932294907 | 5317704805186743932294907745468268805905684727691227782324134412700841799744010933130056653427404959543420520707611728830245492772053143980023605740399444 | 1578069437902955542517177613002445443313949201095266203485308762828823574591648209306499967513243960334960928901918457433996548360226189048594111355774499 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.30588678,
0.02141078,
0.15254249
],
[
0.21841679,
0.80498726,
0.1206605
],
[
-1.16606922,
0.4648502,
-0.05250256
],
[
-1.42433941,
-0.68120297,
-0.35099639
],
[
-2.09543012,
1.58174241,
0.03432888
],
[
1.06458223,
-1.2904213... | [
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_300K_MD_29"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1007565319063223175308137 | 10075653190632231753081371906394909536620831010216411719337631650542596366723755163471436677012401227729818038078890021622918668016793251384117263924606551 | 2025-04-16T18:47:35 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.647159 | [
[
1.70663556,
0.46139307,
-0.4819059
],
[
-0.66515713,
0.06531085,
0.03363917
],
[
-0.37207463,
-0.78590468,
0.51307272
],
[
0.26988866,
0.43628348,
0.94594775
],
[
-0.7681962,
0.53191541,
-1.56531348
],
[
-1.26167547,
-0.096223... | [] | null | null | null | null | null | null | 1.832409 | 1.062103 | null | CO_1190729361718526436155756 | 11907293617185264361557560192683003398204426501375323518926806631603794662749702508823405896157625893678025067698382610187017850897607845313261142375711284 | 10043407146029272174078423017349116794261097484861482650834906543954498381199665903495002703702434417552190178749306425124784124190882579492610800536021301 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.08437709,
-0.25093898,
-0.03152749
],
[
0.17082884,
-0.05355484,
-0.61931352
],
[
1.25654854,
0.56234108,
0.07587349
],
[
1.0930978,
0.91490201,
1.26586318
],
[
2.61727174,
0.58594506,
-0.5632759
],
[
-1.23842957,
-0.009928... | [
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_300K_MD_262"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009268591809123807923679 | 10092685918091238079236794791037111507137367913578925364154680698118842852077322213653554570661490762094967766084780017175903245026055941380071321445659474 | 2025-04-16T16:08:05 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.315398 | [
[
-0.19753389,
2.33354602,
-0.86166101
],
[
0.80621332,
1.48255169,
0.31425613
],
[
0.65217175,
-2.08024009,
-1.01159044
],
[
-0.30499659,
1.48243748,
0.97607117
],
[
-2.35908897,
3.3875856,
0.29615068
],
[
-0.19437365,
-0.98207... | [] | null | null | null | null | null | null | 4.138688 | 1.781724 | null | CO_6648936733090590390235862 | 6648936733090590390235862294298459367193278768300951771503587766766969945322485788704403309006887523827657307063151424958660704615413262874919241541783162 | 9673551531149617008440023299485239358596884504837575183136574884934476053662476940200252071270694573278960783253780352671988857738286765333075497436910205 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.57674664,
-0.63776098,
0.75829647
],
[
0.14529908,
-0.47788772,
-0.3821773
],
[
0.80166464,
0.79125879,
-0.6744037
],
[
0.85429463,
1.73576745,
0.10337717
],
[
1.54049518,
0.80077033,
-2.00455312
],
[
-0.90408982,
0.4549717... | [
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_300K_MD_206"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009354651081824600367452 | 10093546510818246003674528434248414266113728342680938795132280593296949423682737791101187902892751181791423266810698168305932533706682471569603254999243155 | 2025-04-16T17:35:49 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.688315 | [
[
-1.42232512,
0.07648685,
1.16426046
],
[
1.40288112,
0.2666191,
-0.50700748
],
[
0.08067142,
0.12672137,
-0.50077383
],
[
-0.44005005,
0.55181471,
-0.92536345
],
[
-0.05879799,
-1.80013107,
-0.64003703
],
[
1.11008492,
0.02873... | [] | null | null | null | null | null | null | 1.911433 | 1.096962 | null | CO_5150187237687872850261488 | 5150187237687872850261488662631262337279751402618027962832893543368075079789226579480587427035775956057300392831088809763268618080239171245382997721457597 | 4437369009290511948738059725044012530363281521634905595834375634217397142633546494932377915285870124623826834403746611279080804572768894050721168334861638 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.82166651,
-0.57689138,
0.79746173
],
[
-0.54589552,
-0.19349751,
0.46514105
],
[
-0.75193749,
0.74215483,
-0.51090953
],
[
0.22898805,
1.18916871,
-1.28588404
],
[
-2.08355949,
1.34631278,
-0.81703239
],
[
1.80084473,
-0.237... | [
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_300K_MD_616"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1013082874303815250737840 | 10130828743038152507378408073290479810797466895745322755900626817398349411567620014277610698351109331218727241684629654389224392199450782348152562281551544 | 2025-04-16T16:07:26 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.326193 | [
[
0.85859323,
0.4991901,
-1.10522478
],
[
0.81220888,
0.34245043,
0.5866222
],
[
-0.05700751,
-1.48652542,
1.9381992
],
[
0.28683196,
0.29056486,
-0.653821
],
[
-1.28268858,
-0.19517412,
-0.30610541
],
[
1.32969475,
-1.25491153,... | [] | null | null | null | null | null | null | 3.745076 | 1.485929 | null | CO_3914185989142876282296077 | 3914185989142876282296077947321675638776981799626845162998073477332126449835102705643236376094891518485124498034318035843076402423246735991726428614713688 | 12054574668150804389197027549460175253887766050943302326456055298680586704829219909462861149288647412206822216304807976640174445536836240836290985028445387 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.22749113,
-0.07246811,
0.29634405
],
[
0.31844623,
0.41416747,
-0.63263495
],
[
-1.06597161,
0.47675775,
-0.28641621
],
[
-1.49201964,
-0.03691179,
0.79984048
],
[
-2.04557011,
1.04846984,
-1.2076532
],
[
0.92025788,
-0.6245... | [
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_300K_MD_294"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4464717604154936609766933 | 4464717604154936609766933309152467117070970604102881987296877099667075391051906371302899164810693873449014784179292590436866200620747567226556667780181373 | 2025-04-16T21:57:13 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.608942 | [
[
-1.17398515,
-0.12105367,
0.04335274
],
[
2.10907572,
-0.01321755,
0.33882044
],
[
-2.22715858,
0.13480146,
-0.10255955
],
[
1.75882033,
-0.64208319,
-0.64909471
],
[
-1.29659439,
0.03683097,
-0.15244135
],
[
0.35799735,
-0.56... | [] | null | null | null | null | null | null | 3.416683 | 1.530625 | null | CO_1810686851958728315529829 | 1810686851958728315529829837206857472081144624247353192402342963333204879191786211660856348807397315796254097958191720620490926931419425722378736172136615 | 2317628882226149201447858925879824057623570408177955759411167370012377590895794597323370945918435480804275376548741401382899681660169453799846312202153055 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.84220055,
-0.01831624,
-0.69836845
],
[
-0.47474539,
0.50824497,
0.56940259
],
[
0.8907588,
0.43352494,
0.97052843
],
[
1.79272932,
-0.16331212,
0.27182629
],
[
1.35324793,
1.00528926,
2.26088763
],
[
0.02965735,
-0.5636139... | [
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_300K_MD_415"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1051550309289056770702784 | 10515503092890567707027843481025904723385331319146523778917866564992419928910902570649295482316842367104442185420553646562134918517803719364359709699008520 | 2025-04-16T22:03:29 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.191101 | [
[
-2.9508589,
-0.41700255,
-2.17407198
],
[
-0.48736816,
0.08476313,
0.67740666
],
[
1.18262025,
0.61905207,
-0.20376248
],
[
-0.82797394,
-0.11504849,
-0.37148593
],
[
0.20306231,
1.40516722,
-0.13032397
],
[
1.17222514,
0.6361... | [] | null | null | null | null | null | null | 4.075364 | 1.677012 | null | CO_9466255431357948929174030 | 9466255431357948929174030085956642152316439057644348172331768910439643806904151564884686305409967728681612643957115287341693351387203541595338951706965558 | 9089288313647492949885654622273367732251659454057565933310236685738524628947468883960309061833395853402011266207614547747798647087700524373709810972968775 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.70306729,
1.20301584,
-0.11020013
],
[
0.61109943,
0.04070186,
0.59063751
],
[
-0.49356679,
-0.92416854,
0.51310145
],
[
-1.49119731,
-0.6603149,
-0.16782631
],
[
-0.22252891,
-2.29980074,
1.09003282
],
[
-0.26458056,
1.4845... | [
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_300K_MD_195"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4480955345908254369842531 | 4480955345908254369842531624952442661224653413408118078508935323434248961789668532346780446908380686469454868041154032822677983873734599389891663345833344 | 2025-04-16T20:41:25 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.74515 | [
[
1.11873186,
-2.45437832,
-0.52263053
],
[
0.02188368,
0.36058787,
-0.34035495
],
[
0.39163785,
0.20502731,
0.40269806
],
[
-0.44136247,
-0.2829321,
-0.15485504
],
[
-0.53006217,
1.01269707,
-0.78000854
],
[
-1.57152663,
1.0287... | [] | null | null | null | null | null | null | 2.747486 | 1.035546 | null | CO_2222197592823627905104419 | 222219759282362790510441998912390397631466540531020322356179723189749096156525043956209239453570099784204230155640221526102618723901357739528189516285774 | 6139189169860967832233836531386585428427934608532057235706514269163827555078457758019393870623341947958849470149648293167059976075010646982551296419696551 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.44448394,
-0.26322156,
-0.92570845
],
[
0.777761,
-0.0665066,
-0.20135293
],
[
0.73718177,
0.60466876,
1.00549471
],
[
-0.40362668,
1.04092615,
1.50492485
],
[
1.92974239,
0.89283465,
1.86511916
],
[
-1.56330154,
0.02617464... | [
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_300K_MD_348"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1015672554343303035802999 | 10156725543433030358029993510281043204094232540521711540127324707412665668835547213173071276820444065116945274453259455375593965532021016803750564022432926 | 2025-04-16T21:29:37 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.580368 | [
[
-0.11640912,
-0.77099606,
0.22993477
],
[
1.01298016,
1.52944688,
0.78817519
],
[
-1.7741368,
-1.38110187,
-0.24093165
],
[
0.12790924,
1.19830391,
0.8719434
],
[
-0.60105837,
0.2596219,
-0.67339977
],
[
1.74778775,
1.95777605... | [] | null | null | null | null | null | null | 2.740886 | 1.223593 | null | CO_9768809574906599015539271 | 9768809574906599015539271270907568404138023182459928593269666138471317812154897665627725807526904023857780128742267242725501433295013077679170536992153956 | 12416202059213786053338924705043662389583258092761419435463114571384155476676861157979695984278551824163882622146696478284614944388790496290719384531997531 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.11985464,
0.65650196,
0.39414627
],
[
0.53853587,
-0.44556134,
-0.20269331
],
[
-0.86089868,
-0.50866724,
-0.25465906
],
[
-1.68329829,
0.2402756,
0.3038283
],
[
-1.42623796,
-1.59752553,
-1.10866574
],
[
0.3837486,
1.477683... | [
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_300K_MD_437"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1052048807014801522064846 | 10520488070148015220648461626600985472499359507052303057418576608527648429362895310404918708445246412220498284619460508083013798541081482001918640701631693 | 2025-04-16T15:44:13 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.423676 | [
[
3.50908277,
-0.21669851,
0.40254638
],
[
-4.23508359,
-0.14400068,
-0.7555497
],
[
1.76685578,
2.11499973,
1.27089571
],
[
0.5491898,
-1.8885186,
-0.89472861
],
[
-0.51993808,
-1.0254393,
-3.26333432
],
[
1.02367323,
-1.315244... | [] | null | null | null | null | null | null | 4.304361 | 1.971145 | null | CO_3585418534523011369212055 | 3585418534523011369212055949959751230608581990549646231989300397319925985969851389925845537574227454954746355999898114296687773295303039661468697029924729 | 3130260794511382517665154616010626209670302801770947040175098993314684850589152911068146180606751542737407905476693206464542204045093216793512569853223516 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.97379941,
0.63848363,
0.66155607
],
[
-0.26121388,
0.79079497,
0.26777799
],
[
-0.99145491,
-0.22458247,
-0.51255052
],
[
-0.38989207,
-1.19778971,
-0.95115535
],
[
-2.40064435,
0.06788612,
-0.74733876
],
[
1.7040153,
-0.374... | [
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_300K_MD_16"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4550770504249643340901700 | 4550770504249643340901700535492167984013784729798422172394043500347474872659560963893893555706770082123080548674500490903058136920141597848497422721907308 | 2025-04-16T18:28:24 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.542524 | [
[
-0.32678749,
1.07854917,
-1.48895696
],
[
-0.69735957,
1.69016923,
-0.40248443
],
[
-0.38883649,
-1.15781957,
1.09383134
],
[
0.20819397,
0.21718101,
-0.67195271
],
[
0.41826063,
0.39792232,
1.11203326
],
[
1.9736427,
-1.34251... | [] | null | null | null | null | null | null | 3.111873 | 1.146566 | null | CO_1092982612886779143538573 | 10929826128867791435385732799103774323771949777122238767804020997002996373889078666929237825011363976378931217919032042432291854458496992632454568230388298 | 5974522471320753472797693077241375627081307461724721726182165139068318172923993124197401135424498934345089919962152506923084952870478183653884682434001410 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.24531441,
-1.08349763,
-0.04625948
],
[
-0.62624683,
0.28092148,
-0.29164052
],
[
0.18033547,
1.33583092,
0.15464087
],
[
1.12600248,
1.14822893,
1.09535755
],
[
0.0177554,
2.76329551,
-0.24316771
],
[
0.5888587,
-1.3017186... | [
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_300K_MD_231"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4531306792386963391973573 | 453130679238696339197357376656794923617824691310270424255996205612977361787234825956573558742811467648659125915351135759837107553666067999262066208696776 | 2025-04-16T18:59:47 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.397587 | [
[
1.39773012,
-1.3075386,
1.1527568
],
[
-0.15390332,
1.75363757,
1.39694766
],
[
-0.90230536,
-1.54163204,
-1.71100652
],
[
-0.19471903,
0.0855564,
-0.27672663
],
[
1.40939618,
2.06317836,
-0.20079534
],
[
-0.82186034,
0.494168... | [] | null | null | null | null | null | null | 2.506675 | 1.309478 | null | CO_7737271787773710809949794 | 7737271787773710809949794947532549003862455650496753067160833636755240500867365108245589658767158330414753185093176423365208041458283714803367327154802883 | 11726213015292793030682601915838710121936416999877643868055252340587417308278971311555365670837694755953959830638125236412136731569961643705411572894382053 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.42744809,
1.33605106,
0.08339857
],
[
0.26810579,
0.22410756,
0.73826202
],
[
0.58440858,
-0.95890454,
0.18703643
],
[
0.39142418,
-1.23560493,
-1.11772646
],
[
1.11344313,
-2.09171655,
1.02568522
],
[
-0.66587663,
1.253778... | [
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_300K_MD_145"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4561917949370741498383644 | 4561917949370741498383644782997671371182327645035210261178712006946605670977065888691142256075048377901103380136676523032281650239383470012619455638973772 | 2025-04-16T17:11:55 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.298428 | [
[
0.35851821,
-1.30507839,
0.56795745
],
[
-0.97214887,
2.44938251,
-0.43079794
],
[
-0.3773432,
-1.26275812,
0.95217395
],
[
0.08891609,
1.33126121,
-0.24433883
],
[
-0.93913435,
-1.53650162,
0.57747923
],
[
0.28265285,
0.85157... | [] | null | null | null | null | null | null | 3.379271 | 1.57666 | null | CO_4046538378710519818938678 | 4046538378710519818938678198295098032382239992864925391036435905792602545957776053278296742291137689173427531282987375905841693834320904827574687219196307 | 10446892472387738509595020234145109327112903286274132959581077831420626189436426465412054855823144592676067912259593414139465402115335617349784196316266681 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.03572538,
-0.02780766,
0.61659741
],
[
0.29856628,
-0.52412241,
0.2987882
],
[
1.18833143,
0.27344014,
-0.38434229
],
[
0.8866604,
1.48238984,
-0.78363182
],
[
2.54631335,
-0.22158606,
-0.70618327
],
[
-1.51952052,
1.067093... | [
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_300K_MD_336"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4562574239550011396591571 | 4562574239550011396591571845345457427096505792242071603204440883379541320434361815073062631985685689189059963773049859488506079958130031035699143582475853 | 2025-04-16T16:24:36 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.539907 | [
[
-1.04130798,
0.99025173,
1.75838121
],
[
1.48806264,
1.4259141,
-1.64929647
],
[
-0.3235788,
-2.00548032,
-0.0384228
],
[
0.82240286,
0.55962788,
-0.73798238
],
[
0.48242826,
0.54805994,
2.16463263
],
[
0.47297954,
-0.43481133... | [] | null | null | null | null | null | null | 2.639648 | 1.511779 | null | CO_2853150511460185747940903 | 2853150511460185747940903611293997855992486152666480028742786456892500710154222690619867422315526261541589275522930494301574500876085901504083616377893343 | 686968667627391056382770967501249544659972565361233048678385290204540219116135418627476739976207537332745169208136677919679401851093771771474952194054134 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.74922909,
0.9090948,
-0.65400082
],
[
-0.32150873,
0.72211322,
0.35052037
],
[
-0.63832119,
-0.48881099,
0.83689312
],
[
-0.18968497,
-1.63258161,
0.30510651
],
[
-1.63016375,
-0.5856266,
1.93578687
],
[
1.28968836,
-0.07718... | [
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_300K_MD_429"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1016743328856262936487127 | 1016743328856262936487127283741708189546704742179278401329502896147896735006009592009280951632249661106486778093732905155054441882502539780790462713033725 | 2025-04-16T16:25:12 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.569747 | [
[
-3.02002896,
0.9255455,
-1.78679879
],
[
-0.3172486,
-0.6708356,
0.72396899
],
[
0.0380756,
-1.3704711,
1.3498348
],
[
0.68983165,
0.81343153,
-0.76633922
],
[
2.00432399,
-0.25471875,
-0.71934236
],
[
2.89206801,
-0.73531601,... | [] | null | null | null | null | null | null | 3.62903 | 1.341446 | null | CO_2963971368596233098419579 | 2963971368596233098419579222065736932384761472050308173189096226186639976854265562231757452331235812546127331347944349695741821551085647279973105865888565 | 10650759991936751479991560152408745788387678358085343517495037774964566782442333733914917101345242771011290581204448295589603831101720458500497032838109075 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.08257624,
-0.86614839,
0.8341883
],
[
-0.60859845,
0.31883132,
0.13567112
],
[
0.13950033,
1.19419241,
-0.60625557
],
[
1.45089468,
1.00691024,
-0.63800222
],
[
-0.47622176,
2.32197097,
-1.34005776
],
[
1.10873262,
-1.09086... | [
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_300K_MD_157"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1054998820186301842549947 | 10549988201863018425499477864922348277200336120026600297043020542974947755958564044700017546092072289137053721619917900755486614816554249468553614731441 | 2025-04-16T15:44:34 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.31592 | [
[
1.9445265,
1.05602036,
-0.05331526
],
[
-3.10444858,
-0.28532067,
-0.8927732
],
[
3.32083448,
-0.68305075,
1.54234829
],
[
1.20190847,
1.80139074,
-1.35127752
],
[
0.80179449,
0.50446702,
-1.85496678
],
[
0.31706278,
-0.079541... | [] | null | null | null | null | null | null | 3.724693 | 1.773851 | null | CO_1279090796942840145030902 | 12790907969428401450309027189538563826565533103698229242611327625749810473044006949692107503210511733484938930304744105498435935891823700494383295632209258 | 973395175386403467744055542925229747913484349964045546056571079079354259439665622664150493871702670001288264011084268418368871004770696089105164711754510 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.12755419,
-0.09016089,
-0.01853587
],
[
0.17659866,
-0.44152961,
0.53796412
],
[
1.25364755,
0.25902868,
0.19882317
],
[
1.27986384,
1.30747777,
-0.53371036
],
[
2.60334619,
-0.12957463,
0.74294519
],
[
-1.30586205,
0.93674... | [
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_300K_MD_71"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4583562336597281787797453 | 4583562336597281787797453676122031743156664235900133997300077590622478250519958775664993501532513244333621434370381502053413776598950779523100656475404627 | 2025-04-16T15:43:19 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.572179 | [
[
-0.4878659,
-0.52126283,
-0.51849572
],
[
-0.96464762,
1.58260449,
0.24454069
],
[
-0.30169011,
-0.76215752,
-0.46710862
],
[
-0.49495642,
-0.20065302,
0.49784997
],
[
1.3142259,
1.57824715,
1.19573066
],
[
1.32755107,
1.83480... | [] | null | null | null | null | null | null | 2.677054 | 1.458669 | null | CO_3461080574957535155998701 | 3461080574957535155998701029856368302538598976319907822376875250157338687380638595342512187232959140362489752252136186756637510833099053252346617830653195 | 588969337571282523112721044930102176439253561528824338821782496416512207554579985694920246004989929939411910852278267226868160215724292969346596532997415 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.81730074,
0.76272132,
-0.61432278
],
[
0.65931645,
-0.41002614,
0.09135965
],
[
-0.53295722,
-0.57510061,
0.86139984
],
[
-1.46858672,
0.26048004,
0.79412362
],
[
-0.64549133,
-1.84739846,
1.66728034
],
[
-0.17917678,
1.6005... | [
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_300K_MD_441"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1017283448721749560936082 | 10172834487217495609360824423985743746985546622262707366888408378931370590826204270226714380439517932910286861644319631615037102717559471692519624750417483 | 2025-04-16T21:04:12 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.412967 | [
[
-2.17338448,
-0.53493351,
-0.50762
],
[
3.31275113,
-1.23694862,
-0.49010242
],
[
-1.55283599,
2.031602,
0.80283807
],
[
0.41111079,
-2.3920592,
-2.12410035
],
[
-0.95834311,
0.0633491,
0.58004046
],
[
1.33415542,
0.20618967,
... | [] | null | null | null | null | null | null | 3.569953 | 1.671085 | null | CO_2225524999244173094750806 | 2225524999244173094750806564288685878622165688151177134629529805183272685499419935065390385190738247605020780183501004072221510254292134008617216431061286 | 9458148607498906872957860158764088949025399081497973466929213558089090993551274811878222710754342848886304737931592764135051275171298455848628516879091177 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.21995246,
0.42652657,
0.41938851
],
[
-0.14433771,
0.7640976,
0.59589168
],
[
-1.12158246,
0.02497618,
-0.09862048
],
[
-0.91235888,
-0.92676839,
-0.82095795
],
[
-2.50106775,
0.60991037,
0.09489417
],
[
1.53794905,
-0.52741... | [
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_300K_MD_316"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1057120767483293472649128 | 10571207674832934726491286933888014215497083666318612177172372805723116380730980888571854191127366771409046494874325070998589877136232826769611438355065786 | 2025-04-16T16:56:41 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.299808 | [
[
-0.84537875,
-0.68136853,
-0.6696577
],
[
-0.08535512,
-0.51419564,
0.52245809
],
[
-0.63728146,
1.22751023,
-0.65942981
],
[
0.23384208,
1.46788417,
2.21038742
],
[
3.11204862,
1.33089557,
0.34499007
],
[
1.98330262,
0.753914... | [] | null | null | null | null | null | null | 3.402227 | 1.565669 | null | CO_1173754034133905795408703 | 11737540341339057954087031408091162764621090184602457493047687299297794825237165136252545067296535593928483856082409011515531275543618671557222667192812547 | 13342143600891030563088797901552314895444523342710894015360941750260635218847193234499644756244190948618861971205343568183156152779723142756615628740759856 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.24406306,
-0.64002713,
-0.80370598
],
[
-0.64909511,
0.13765574,
-0.00936662
],
[
-0.21084956,
0.92044824,
1.01154661
],
[
1.07163011,
1.17617353,
1.14277974
],
[
-1.24421329,
1.61425657,
1.9131984
],
[
1.46608416,
-0.540621... | [
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_300K_MD_602"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4615136550141987185096669 | 4615136550141987185096669832008760690455526755973620370575771969747096186803753152327164020517188967721793474790055111411110226431791008243865689350224476 | 2025-04-16T15:42:56 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.633924 | [
[
-0.48048191,
0.33696303,
0.95708883
],
[
0.49236032,
-0.28626716,
0.11571081
],
[
-0.8618033,
0.52541217,
-0.31828366
],
[
-0.49641034,
-0.48296972,
1.65303272
],
[
2.07533505,
-0.71744411,
0.22057549
],
[
0.21368758,
0.127892... | [] | null | null | null | null | null | null | 2.206897 | 1.006848 | null | CO_5799051429148319118417929 | 5799051429148319118417929097504338480890781900821028591797227248543495303285782658160817895035144555962375273427756678876242687913906310208370225575154422 | 5922983138125503195645663381304452995851417426388331165676880243036708375858390707158765579256397627534450892500053110757956611551216077130815920919794909 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.52611252,
-0.8313041,
-0.61849075
],
[
0.282631,
0.588937,
-0.5017691
],
[
-0.25450437,
1.17012009,
0.61624469
],
[
-0.66437866,
0.41234051,
1.59595488
],
[
-0.58086202,
2.65328819,
0.81973735
],
[
0.22519597,
-1.63352593,
... | [
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_300K_MD_127"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4619856671764888360003712 | 4619856671764888360003712158264130228561864445584077271562826177737720181464405244391616688168878323513439491569789832370633471239726130187240271717726048 | 2025-04-16T18:29:13 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.703398 | [
[
-0.08763468,
1.05810958,
1.01966378
],
[
0.32857861,
-1.33915548,
-0.65702939
],
[
-0.38203775,
0.78908822,
-0.77863518
],
[
-0.48764382,
-0.37178894,
0.84907524
],
[
1.90496497,
-1.04524517,
0.83975059
],
[
-0.2745885,
-0.974... | [] | null | null | null | null | null | null | 2.329509 | 1.228738 | null | CO_8790459986805002980209904 | 8790459986805002980209904514843170625920475246115580692486264930645848646396087740276985539974152483055086938401714764278210875363135413717678843978880802 | 1339426788570537314085885335061685001513929272151038439437198467449951224543680186086645238473075155503206593593701316858936577171568972253690402698436611 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.53703446,
-0.58346943,
0.97522729
],
[
0.01759699,
0.72284831,
0.6574494
],
[
-0.39476968,
0.9756178,
-0.62692632
],
[
-0.34713564,
0.05347872,
-1.58813726
],
[
-0.88439407,
2.36272071,
-1.03206943
],
[
0.49789503,
-1.550242... | [
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_300K_MD_614"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4593220997816338462305633 | 4593220997816338462305633410034158747293973610911230350909860512226822938541421209114854189600760510128022132692527925077538183314515865648124065204495664 | 2025-04-16T19:02:16 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.034992 | [
[
1.75507329,
-1.10058752,
1.63801035
],
[
0.14679654,
0.54541474,
-2.12118249
],
[
-1.50725944,
0.54470097,
2.42099096
],
[
1.56693619,
-0.75774225,
-2.37814028
],
[
-0.37987649,
0.77669609,
1.09417409
],
[
-1.92627088,
2.51480... | [] | null | null | null | null | null | null | 3.821631 | 1.899138 | null | CO_1216658377887836795813398 | 12166583778878367958133985877295694414792664574148577234550996890776808053861613028060140040720111363196541483244511350401547045159535538808070515382829246 | 1040258516283747521632104681378544626178435689102375461068538935814198704560426561669508290452233174700956949174214223899850208947129330653801202332824922 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.56587658,
1.17005567,
-0.16326979
],
[
-0.3063958,
0.19124848,
0.81141664
],
[
0.5937078,
-0.87567162,
0.42083373
],
[
1.07741947,
-0.9504257,
-0.69507481
],
[
0.94858041,
-1.80624844,
1.52418093
],
[
0.13158894,
1.17402781... | [
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_300K_MD_324"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1018954875856163304854236 | 10189548758561633048542369170526160979621001433160530695724954396856423144718809562507829526488477811672725702030829706269034997702585173155953822876452692 | 2025-04-16T16:48:35 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.456532 | [
[
0.17983216,
-2.15200338,
-0.28310256
],
[
-2.75199933,
1.57663074,
-0.13714919
],
[
-1.14334236,
-0.59713572,
0.094798
],
[
0.31169442,
0.77195765,
-0.59459891
],
[
-0.08654606,
-0.43513039,
0.96481443
],
[
-0.83410354,
-1.312... | [] | null | null | null | null | null | null | 3.174598 | 1.368918 | null | CO_1127263073683245924261606 | 11272630736832459242616062168508466408146583163818501058404654436369207656039749181358952118448987750133547701918865980011066072936901096545041371876090183 | 11105925654731910134603837358449209675734476861583219363012623045012197516097926443550903152190513885920274978248037414793080653613152164323775590883528259 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.17316249,
-0.32844146,
0.17532513
],
[
0.52353823,
0.82886659,
0.18990284
],
[
-0.90567676,
0.85963419,
-0.02211839
],
[
-1.56972699,
-0.22852987,
-0.04024893
],
[
-1.68979469,
2.18410034,
-0.12542476
],
[
0.58306921,
-1.473... | [
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_300K_MD_31"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1019482361918451100324855 | 10194823619184511003248554947125770036587401259184543164010689639192474666541321161727621810358769241900005555763794964266160039167501234360125740944040378 | 2025-04-16T17:20:02 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.19712 | [
[
0.43618622,
0.62670377,
-0.16386608
],
[
0.7246773,
-0.0393833,
-0.35006716
],
[
-2.91007752,
0.33995835,
3.09090131
],
[
1.74363345,
-1.45069447,
-4.94190536
],
[
1.736688,
0.6466688,
-0.13627691
],
[
0.50886315,
-0.58000527,... | [] | null | null | null | null | null | null | 5.437573 | 1.911192 | null | CO_2609151199692845382205036 | 2609151199692845382205036334928902767991765319574583072878742636034063499565096556218949864846722289206110760492820092502108723873276850265388510586504996 | 348842675791317040307688223773335679018100698478127942668061442704546313911265343381211568872697498538073222706881989934717688257499236467804777542714666 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.17733347,
0.57876399,
0.34427873
],
[
-0.08266059,
0.29007121,
0.74437547
],
[
-1.05214636,
-0.26273326,
-0.10134838
],
[
-0.84728679,
-0.6665271,
-1.20156026
],
[
-2.48211282,
-0.38971076,
0.43447176
],
[
1.60536426,
0.4239... | [
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_300K_MD_25"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1061025504827394258322542 | 10610255048273942583225425682261949508810582482374891636979705163924572739843008821071408524989449824275349477910008823342303587009725416735230947769360715 | 2025-04-17T18:37:27 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.315233 | [
[
0.26947121,
-0.3955162,
-1.66816112
],
[
-1.40604006,
1.00663359,
1.27348326
],
[
1.52140351,
-0.85587376,
-1.97220436
],
[
0.16190222,
-0.04499746,
0.48030312
],
[
1.99308122,
-1.68810641,
1.47261041
],
[
1.77464278,
-0.31542... | [] | null | null | null | null | null | null | 2.998442 | 1.464127 | null | CO_9921771737986754561488947 | 9921771737986754561488947830147048213248844621926177768071322224731146972033238814231141085518576735087012364218732046202137090015978888820248999584634015 | 7755702567623293126496417501953209504402842146105369247770846296698176201654975666869486615263418977461065458696082573377423616640668069183685024178468548 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.02479758,
0.85559717,
1.16178562
],
[
-0.6016032,
0.30160045,
-0.04711511
],
[
0.07095815,
-0.44541286,
-0.92831002
],
[
1.36119597,
-0.78260554,
-0.86305963
],
[
-0.64240638,
-0.9202781,
-2.17294101
],
[
1.18559312,
0.7939... | [
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_300K_MD_402"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4688653148870006184514991 | 4688653148870006184514991771968862531961511388007755671436373809239152600522319241125004703523836263914149265543187267391571349307696184028496322894148230 | 2025-04-16T16:08:10 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.501566 | [
[
-2.19499722,
-0.99447709,
-0.62899968
],
[
-0.20657191,
-0.702865,
-2.71473704
],
[
-0.7499164,
0.34919204,
0.11442201
],
[
0.43990811,
0.39750534,
1.76278279
],
[
1.5340389,
-0.45629916,
-1.09677964
],
[
0.76212719,
0.9915620... | [] | null | null | null | null | null | null | 2.837852 | 1.430297 | null | CO_1133738759162528197966064 | 11337387591625281979660641709921981826671184785239405023611462286831472832935710270107235543685946189306123334086172820877496368313439667939252225950520339 | 2400651282276823251699222476742513492900840476273615462155758832291506392112003201104609556171720417347495918842408342263154308175933292946082113678774121 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.99014653,
0.16145975,
0.53165315
],
[
-0.30709917,
-0.07738899,
-0.61988817
],
[
1.09396945,
0.11549074,
-0.61404216
],
[
1.75152315,
0.53369571,
0.3556598
],
[
1.8318457,
-0.0864204,
-1.83735533
],
[
-0.3905771,
0.4870781,... | [
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_300K_MD_45"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4718862811297791303989000 | 4718862811297791303989000993774304236231093319960919528682120483304563637777597673553468289594785291569767031880593805947178274084060723159066018793480723 | 2025-04-16T17:10:51 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.409257 | [
[
-0.19320621,
-0.55094179,
-1.44451317
],
[
-0.28530383,
0.81284273,
-2.04484741
],
[
0.49079718,
-1.97950775,
3.14228201
],
[
0.01161213,
0.94227041,
-0.56603971
],
[
0.63804959,
0.75024507,
1.09081351
],
[
0.04495295,
0.67822... | [] | null | null | null | null | null | null | 3.746101 | 1.411041 | null | CO_4196320305009620360347625 | 4196320305009620360347625439117012941106047956055232124167630159749764660932929153660112435343779641578497257954072466904426633778312892772010315850675480 | 5714907402335362727613665006991391886976636618794264788500449919268184809007113538032152072478367625205650688177444009763251130621420848368495031671151096 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.13323206,
1.23213953,
-0.49539835
],
[
-0.02377267,
-0.18692949,
-0.50710762
],
[
0.23334526,
-0.93185886,
0.54460127
],
[
0.31134101,
-0.42323978,
1.78771846
],
[
0.38956927,
-2.43351044,
0.51347769
],
[
-0.06652477,
1.922... | [
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_300K_MD_563"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4716768659975170576899412 | 4716768659975170576899412221818968390924304956261989830591038076734501213103539476476117751466543333555213166925897835512774945678842269136963917790989307 | 2025-04-16T18:04:50 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.697121 | [
[
0.2558517,
-0.26202525,
0.08094337
],
[
-0.22587967,
-1.47680662,
0.13455696
],
[
0.06021578,
2.0383889,
-0.50096332
],
[
-0.14119501,
-1.62258259,
-0.61646872
],
[
0.10005599,
0.28201915,
-0.00528056
],
[
-0.41384398,
0.49207... | [] | null | null | null | null | null | null | 2.649768 | 1.041752 | null | CO_2096246862712752902916570 | 2096246862712752902916570333258355911537410694336244837153167645454341267797386558347275753999020695556325874408299654261867177042576796049752918507405044 | 12015467065179466614199337924974106334602344898671589937451301489088947327841470452485642429981091979660990066984139719691365476583898674588220983797675440 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.14379856,
0.4487137,
0.52720587
],
[
-0.13636094,
0.9585885,
0.32633248
],
[
-1.09137141,
0.02440567,
-0.27063645
],
[
-0.73101806,
-1.10026238,
-0.62720518
],
[
-2.4658934,
0.57759848,
-0.59748843
],
[
1.59549131,
-0.720589... | [
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_300K_MD_270"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4709634341192012653125402 | 4709634341192012653125402716898341491378906036720861891751529413868377054890784782688293925578172819677880330818063204339075714683960025705483013685278697 | 2025-04-16T18:57:08 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.510014 | [
[
-2.99867595,
-1.55661126,
1.8787412
],
[
1.54100862,
-0.80154119,
-1.77996051
],
[
1.06434589,
0.95539121,
0.70090401
],
[
0.93834565,
0.11138134,
-0.59869844
],
[
-0.28695619,
-0.13401029,
-0.87811985
],
[
1.73223172,
0.12243... | [] | null | null | null | null | null | null | 3.865846 | 1.549479 | null | CO_4506887948358692224676814 | 4506887948358692224676814839759181429459055424074202433448558297531976458911862883918052135400310359964276113398718148240349706873680951977722144942401125 | 2443029892601270135195293692360688808687226742857109966798992411909959961686877951545437512916184286834411745184637002290029811670246307795878129562097703 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.34437732,
-0.9230246,
-0.14651554
],
[
-0.67042807,
0.31757815,
0.52653151
],
[
0.26679481,
1.29856153,
0.35057079
],
[
1.30295642,
1.1424054,
-0.42579002
],
[
0.30427102,
2.56601121,
1.16339334
],
[
0.51036522,
-1.09264634... | [
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_300K_MD_596"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4710085483512086751660331 | 4710085483512086751660331486949951118102165630748587533569564943024722293983195368740066630634444330860139198228427364961615964075647721399759617870490988 | 2025-04-16T21:30:02 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.468579 | [
[
0.3306826,
0.53331826,
1.26459063
],
[
0.5543764,
-0.16890728,
3.27853174
],
[
0.09807839,
-0.04118106,
0.18541098
],
[
0.39565919,
-0.5029763,
-1.99072837
],
[
0.11365747,
-1.25652359,
0.27469387
],
[
-0.37915576,
-0.50381911... | [] | null | null | null | null | null | null | 3.329359 | 1.292263 | null | CO_1237609913979064645724524 | 12376099139790646457245248349203994522906534221075174529574687416429669182317498883321418961763109794241327083312210072179805069980721460341929504668032759 | 6735744507358671358691578253907956583609272050301594146579583614438604711343916934690998481825713923633885421972103298943977308338362475005018820696529925 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.36583712,
-1.08994954,
0.17195217
],
[
0.35104765,
0.20069596,
0.76819725
],
[
-0.13992382,
1.3465719,
0.20504856
],
[
-0.53504747,
1.33683213,
-1.0371162
],
[
-0.16158366,
2.66862197,
0.90635162
],
[
0.00219034,
-1.21734387... | [
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_300K_MD_646"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4714960499008865427944805 | 4714960499008865427944805137097183963612296060070733270259616168254731433635946664969337836893939553297595079881920563375542259372992299820574950753270109 | 2025-04-16T16:26:41 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.421324 | [
[
0.35119159,
-1.11327965,
-2.39398511
],
[
-0.48579597,
0.08856286,
1.75077954
],
[
-0.56234568,
0.06440747,
-1.61426478
],
[
-0.27304581,
-0.69532249,
2.42000139
],
[
0.50566676,
2.65990626,
0.07020816
],
[
-0.04527094,
0.5932... | [] | null | null | null | null | null | null | 2.708455 | 1.635876 | null | CO_8463057653310677888025725 | 8463057653310677888025725716384315273439988661971277435587321709945828929175656788667163690274250173160741936735375058730002215177529267140456352313371504 | 10394115562493447457841591434385033530035578617079286152402414587123706194600969691278844264312847159844541279155003617019180569600328615228745869625470324 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.77438301,
0.67983411,
-0.77991249
],
[
-0.40037908,
-0.09174332,
-0.55470477
],
[
-0.75828454,
-0.37541278,
0.76411268
],
[
-0.15192328,
0.26151549,
1.71181852
],
[
-1.86677462,
-1.27686093,
1.21900375
],
[
1.54956178,
1.109... | [
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_300K_MD_101"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1021845458143895562262595 | 10218454581438955622625953073410061432344431782376117232916466367907131401322628486559289027616873532744782376004655193484342415031449096622277433794243058 | 2025-04-16T18:35:06 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.447605 | [
[
2.21028272,
0.88235962,
-3.92154259
],
[
-1.14150406,
0.20879585,
0.60984361
],
[
0.32802768,
0.68386742,
-1.13975684
],
[
-0.55820306,
-0.10790525,
0.94338221
],
[
-1.90609462,
0.55653716,
3.53343472
],
[
-1.13531131,
-1.4870... | [] | null | null | null | null | null | null | 4.5872 | 1.690693 | null | CO_9089495748237816125821961 | 908949574823781612582196196870114446946447637245801380106145705434677588074409563746872100662569945803522762891768128720810563646631714345300121362269326 | 5910502554129075011483788832374489801370135392605373614243760868840249163275104846913264466400444972591519877063804056894569747819666213797094513558502808 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.61402627,
-0.93245105,
-0.10533332
],
[
0.27039413,
0.34924769,
-0.63028774
],
[
-0.45357467,
1.1895414,
0.18143237
],
[
-0.8292809,
0.96014204,
1.41278181
],
[
-0.77126885,
2.55374906,
-0.31450834
],
[
0.3202788,
-1.2982687... | [
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_300K_MD_606"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1063225654349786929403882 | 10632256543497869294038820158955206364497700736193509368323412762954255187818680515704661829490271794234285771517035972886317357259634674889747330642502822 | 2025-04-16T16:56:41 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.511628 | [
[
-0.45620779,
-1.87897611,
-0.16593038
],
[
1.81980755,
1.07074911,
-0.25462907
],
[
-2.97610265,
0.20723564,
-1.01150799
],
[
0.31548841,
1.25528282,
-1.01905855
],
[
-0.71948447,
-2.08734811,
0.21603064
],
[
0.05711702,
0.205... | [] | null | null | null | null | null | null | 3.743005 | 1.72584 | null | CO_8321294093730278302018904 | 8321294093730278302018904308436402570577363641125582688350363061567620088166781093747031188885273118306172052226548575592919155474488669801946469873912204 | 8612009166884160279362961576833998865612627121972152469343442222798500997860230749141557646570254452549145182909492373577971581780065541823906823452112878 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.32905295,
-0.73816096,
0.82619813
],
[
-0.7081408,
0.28571169,
-0.08971693
],
[
0.33658763,
1.10008892,
-0.63241806
],
[
1.57939663,
0.97592585,
-0.26748202
],
[
0.038187,
2.11605436,
-1.7664694
],
[
0.8492818,
-0.87344145,... | [
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_300K_MD_156"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1022606241416002293452351 | 10226062414160022934523518980818881304865501216674848607978572366204618348654218675339772439899563384779018470393220726015633358404754970061677029241307625 | 2025-04-16T18:49:22 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.368729 | [
[
-0.15184536,
-2.8104378,
-2.18513473
],
[
2.02970677,
-1.45952981,
-0.68171969
],
[
-0.93494055,
-0.68928076,
-0.20344078
],
[
-2.78038757,
-0.29657883,
-0.39014979
],
[
1.07956535,
0.28229226,
0.8101929
],
[
-0.81617427,
2.96... | [] | null | null | null | null | null | null | 3.599591 | 1.988173 | null | CO_4557961399948976169586841 | 4557961399948976169586841218684964214249840987617917174691942600764565082809395928628813779932466024883907148429694057225761500120557946792840744098898083 | 4604479491644679919656824330971856887987484665775951335482285771359261239495155950455174730572114962829620606402005997344283047743422119178903744027943469 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.2849141,
0.50727281,
0.39559206
],
[
0.34339304,
-0.41590461,
-0.25937837
],
[
-0.99692883,
-0.26585534,
-0.27014702
],
[
-1.59746838,
0.77824496,
0.24444641
],
[
-1.96564843,
-1.33074575,
-0.75299043
],
[
0.87503557,
1.4783... | [
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_300K_MD_558"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1023262017306097643078610 | 10232620173060976430786102571977085318629017619669075227416883831637872683584970091088397149569280589526878047498466741514200009192869657311323341367262080 | 2025-04-16T21:51:46 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.160827 | [
[
-1.23621971,
0.59412102,
0.36051967
],
[
1.74644299,
-1.4336935,
-1.42969089
],
[
0.57542296,
-1.15676482,
0.43544796
],
[
-1.02895483,
0.5340127,
1.05071277
],
[
-1.31138612,
0.27158102,
-1.48134765
],
[
0.90649247,
-1.188209... | [] | null | null | null | null | null | null | 3.419345 | 1.786731 | null | CO_4985596621059878325576981 | 4985596621059878325576981532707547338315916605038116952030349554625218183240813746714026290820629812905114460329827841955049322498575631622469174007560585 | 8713947710869712359440323522944196178944158211246460440050769065628815232957865964292444489586387688791030466853097796738183502863485049640791586167392057 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.79811801,
0.89503024,
-0.58961711
],
[
-0.16666236,
0.84539553,
0.49142824
],
[
-0.6180448,
-0.3744704,
0.88177988
],
[
-0.07297195,
-1.5382113,
0.46151744
],
[
-1.73199713,
-0.44850372,
1.84228708
],
[
1.51670252,
-0.057978... | [
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_300K_MD_362"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4728587331775326850452362 | 4728587331775326850452362473160347788293176720516027447852015144258784157822973129962314930338722518033418101511111993479447108110387565032329801599654532 | 2025-04-16T18:04:50 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.520268 | [
[
-1.70877739,
1.26227316,
-1.460232
],
[
-2.19712487,
-2.00372268,
-0.50522162
],
[
3.44430418,
1.21000492,
1.21032349
],
[
-0.53186896,
0.62669737,
-0.54688614
],
[
-0.79519652,
-0.94252562,
0.57971617
],
[
1.26224377,
-0.1390... | [] | null | null | null | null | null | null | 3.846066 | 1.490727 | null | CO_4915187361277799850289628 | 491518736127779985028962842920380804864822244164420570577727057298059233256614384205190833254778919742317397883912159282509219572189569080974001476391037 | 5743152323107324878145128688606941157351979352520423074946029196950495338838282126226866217490250964701361970286435581177930357053741421004848829519771977 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.96073312,
-0.39659679,
-0.23317698
],
[
-0.06333946,
0.75542774,
-0.46175762
],
[
1.06383668,
0.78258652,
0.24464681
],
[
1.43936919,
-0.08562131,
1.20601826
],
[
2.08778119,
1.90936469,
0.07008783
],
[
-0.81074621,
-1.3267... | [
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_300K_MD_173"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4736058173825205629408452 | 4736058173825205629408452359308445300928072568096726964473060812448412216705777475446846765265953841129308835506737669933962289742733481767977347976932951 | 2025-04-16T17:23:25 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.472461 | [
[
-0.12826298,
1.49837567,
3.00130851
],
[
-1.8279718,
-0.91311638,
-1.28007048
],
[
0.83489996,
1.42541389,
1.51882911
],
[
2.47607226,
-0.38003131,
-0.18432085
],
[
-1.17213197,
1.08649681,
-1.30448545
],
[
0.54998718,
-0.8117... | [] | null | null | null | null | null | null | 3.356998 | 1.478535 | null | CO_1253657461281278842304565 | 12536574612812788423045658926506583698756891619676500645236705633786614543266358258690238170897706899735708422178245996852294618999417622067001075322168984 | 9667067449559243556123975802827539441806345440601296231358277967330862021572091657708069758061303772890443146730395215893445768491915464882500676196682448 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.84645545,
-0.2685408,
-0.64506787
],
[
-0.44372432,
0.33116846,
0.64019725
],
[
0.85755322,
0.47936511,
0.91756905
],
[
1.78982146,
0.16938702,
0.07957537
],
[
1.35566484,
1.22050985,
2.12997848
],
[
-0.02011683,
-0.8468471... | [
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_300K_MD_416"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4768105397854867320479599 | 4768105397854867320479599235167780335780759984031554146332720991622448285393794653464240005707212228193796132194812495098437177475390680445605386190963898 | 2025-04-16T21:52:07 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.450439 | [
[
-1.29100196,
-1.95804211,
-0.67252327
],
[
1.11448754,
0.29078795,
-1.13957378
],
[
-1.70306807,
-0.60719818,
1.45207531
],
[
0.37929374,
-1.55963957,
-1.8268039
],
[
1.86417426,
0.66426866,
-0.19695487
],
[
-0.28787245,
-0.38... | [] | null | null | null | null | null | null | 3.217514 | 1.673265 | null | CO_9498922224197680148885431 | 9498922224197680148885431735983994367669236853118807586801606788137239792590686691701079616743738683900293607802360699291777038916397623210134231841199252 | 11045355982000069247002264171246539464430975548019802311766826734617748145505812580511304429620571814754417521375201711465286267850604843554348039041716995 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.78108351,
1.09671784,
-0.24981545
],
[
-0.09153845,
0.63675784,
0.73190363
],
[
-0.67648776,
-0.62067469,
0.59061466
],
[
-0.67869505,
-1.2261957,
-0.48551168
],
[
-1.37479953,
-1.25829724,
1.81680802
],
[
0.95917592,
0.4099... | [
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_300K_MD_318"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1067557348089047733255841 | 10675573480890477332558416580321970556203047167381842729016639649728441585254333826792614002291039250005284335131551689015468212606221327966523669446689748 | 2025-04-17T18:16:17 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.294781 | [
[
1.21489167,
1.74370416,
-1.99711575
],
[
2.46616871,
-0.00941256,
0.13286732
],
[
-2.00195784,
-0.77902832,
1.04812872
],
[
-1.0988467,
-0.19118091,
1.23740399
],
[
-1.73605224,
-1.05099892,
-0.37221201
],
[
-2.0369665,
-0.428... | [] | null | null | null | null | null | null | 2.916323 | 1.655796 | null | CO_1787153047004697245207556 | 1787153047004697245207556986202717415480383461596614659808752919479844647337245373691503265087465766840268057090860365574338589599984388692997259633808090 | 1504578213215943836900912250100622870034839473141208616645811850136550324984001773882080521370730124063512394559524979293261958618245367907312576743289120 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.00112633,
0.39822132,
-1.07200765
],
[
0.81789157,
0.13096919,
0.01158871
],
[
0.31927371,
-0.10166497,
1.22967872
],
[
-0.99364043,
-0.11015047,
1.35249495
],
[
1.01864663,
-0.45250314,
2.4823508
],
[
-1.21479038,
0.596633... | [
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_300K_MD_345"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4799745408837055902704723 | 479974540883705590270472308581563624094584810888301054943883031340500929060194945588462391621684521877058772222823784300649130058409334479230965810443938 | 2025-04-16T21:13:40 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.273139 | [
[
0.16019719,
-0.49686054,
1.27276743
],
[
0.90219296,
0.50641444,
-1.68477384
],
[
1.64212925,
1.83745399,
-2.50599867
],
[
-1.70596498,
-0.24173821,
1.95789936
],
[
-0.20390117,
-2.69482622,
1.78232555
],
[
0.81150931,
-1.5465... | [] | null | null | null | null | null | null | 3.514663 | 2.053353 | null | CO_9919564507033379123727440 | 9919564507033379123727440428023105386565729445551375804957213528266659765867831821248607572708795797417884477219339391656271482781707831753930662587960385 | 6682054413820309984437573267809896694244887436187764752075241868505054647499325340747833144061799063326643913682663206417300154995562619933481382908450268 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.66528581,
-0.84528032,
0.43908935
],
[
0.74131076,
0.2579927,
-0.33963658
],
[
-0.36580076,
1.17022834,
-0.37379101
],
[
-1.2500185,
1.19717766,
0.45961343
],
[
-0.41777105,
2.23167782,
-1.54159326
],
[
-0.19524131,
-0.90212... | [
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_300K_MD_212"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1069892843935438854022572 | 10698928439354388540225726008513377774068409266578231239158079766482952572391942137577091535409083494848774339109173386177418518808722931797116568254208920 | 2025-04-16T21:51:00 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.375819 | [
[
-1.89441379,
-1.1383879,
0.50093128
],
[
2.51590371,
-0.95585244,
1.0503259
],
[
-0.56410322,
2.57519271,
-0.0112264
],
[
0.41371981,
1.456239,
-0.23456178
],
[
-0.65882414,
-2.19721668,
0.18525689
],
[
1.01631506,
1.71434364,... | [] | null | null | null | null | null | null | 2.88905 | 1.49761 | null | CO_7901525493496130679472933 | 7901525493496130679472933670249384348831136473948625213975295730955361415445651556308471130883253373006759444425092828284975297348594898135267647708076970 | 7258605109693031680207245964703952828465193811608359618612768356887748292274920980057056951981290047524339158477466441682014253124370160967682658081314702 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.9566873,
-0.2868754,
0.81101799
],
[
-0.30032007,
-0.5871783,
0.09614506
],
[
-0.82519306,
0.34517089,
-0.70019844
],
[
-0.28664643,
1.55046359,
-0.7306578
],
[
-2.09068802,
0.38504716,
-1.45354812
],
[
1.44911682,
0.8381502... | [
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_300K_MD_11"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1025209274313212928999306 | 10252092743132129289993065394770186803206922629316238107203793010239009146795031794554502056220525155102443023809553942837851920771477487149250005014396336 | 2025-04-16T17:11:15 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.274463 | [
[
1.2270693,
1.29836751,
0.4395685
],
[
0.63455703,
-0.46796311,
-2.05735702
],
[
-2.61100134,
1.34137561,
1.84385689
],
[
0.76638639,
0.22781567,
0.44581396
],
[
1.81567433,
-2.33461832,
1.9001681
],
[
-1.15928304,
-2.0649391,
... | [] | null | null | null | null | null | null | 3.51536 | 1.687501 | null | CO_1292010465742314771849324 | 12920104657423147718493248606749500697449047560471660065719596595701925620135801838656719450521850145719019039182406888196118841636814287212197049208093730 | 1799290904391912258374678961825082179678732186563599138735183244137709340588790011864641765844308581055985283178938037537747513545385804512741244495785849 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.34946737,
-0.6422076,
-0.86590037
],
[
0.68857214,
0.59996405,
-0.18640544
],
[
0.07955572,
0.98823356,
0.93745991
],
[
-0.69726359,
0.14720197,
1.65198895
],
[
-0.14185375,
2.38482547,
1.51281978
],
[
-0.27488987,
-1.513341... | [
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_300K_MD_237"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5019499573488124590859172 | 5019499573488124590859172838957695141960444448212675131249508519108852337127908229223690844777965686454687872433602923264900518118961092853274203359882493 | 2025-04-16T17:23:25 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.664732 | [
[
-0.04724134,
1.14239786,
0.34524158
],
[
0.44809329,
1.93941791,
-1.10398361
],
[
0.2159595,
-1.88813502,
-0.74371663
],
[
-0.53342291,
0.20900422,
1.12505772
],
[
0.08393351,
-0.50334516,
-0.29302486
],
[
-0.18421118,
-1.2442... | [] | null | null | null | null | null | null | 2.276161 | 1.137623 | null | CO_1084838155326347047614469 | 1084838155326347047614469432813277937171130336276649071729929559148126951860556990073401455775265831047854480610186481004413852307070313510406874270745485 | 12661963079842895071761908348630629438216746654347985256725124894611972140521860066374174216336071992177429795049211905405203863565636936692458322141393102 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.41419397,
0.43332367,
-1.05349995
],
[
0.29925824,
0.89301823,
0.30458371
],
[
-0.25300135,
0.12406053,
1.28036077
],
[
-0.64196343,
-1.10069868,
0.90091432
],
[
-0.27308383,
0.40301418,
2.73615748
],
[
-0.09516307,
-0.63756... | [
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_300K_MD_360"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5015350996315123511658364 | 5015350996315123511658364286464469713949970979420039567984172234754471246947073852512368434917755379019707567164127553956697913844518040803859154175996393 | 2025-04-16T21:21:36 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.193007 | [
[
1.30954283,
0.72016771,
-0.04851077
],
[
-0.9202628,
-0.19452811,
-0.41847939
],
[
1.44440901,
0.53502736,
-0.07911053
],
[
2.895097,
-0.05456643,
1.31262374
],
[
-1.43688984,
-3.11115871,
1.11507292
],
[
-0.17148886,
-0.53079... | [] | null | null | null | null | null | null | 3.603796 | 1.630951 | null | CO_1137556746691962863340171 | 11375567466919628633401711889481310123819557500945036463610147239170352163319044134940169236829059822039362827401411521999333699717154565957213632023425901 | 3998026608884581306860092258128680438645989842403364256533387074356192833446696535576396349624785457777787828761486652270225515206730579184507541560925533 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.91261772,
0.92532975,
-0.0408438
],
[
0.44385737,
0.64752531,
0.4615788
],
[
1.04333722,
-0.56419152,
0.28720054
],
[
0.52381312,
-1.67865798,
-0.25813671
],
[
2.51864005,
-0.54201901,
0.64147933
],
[
-1.59301443,
0.0878708... | [
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_300K_MD_142"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5013266870924219756210800 | 5013266870924219756210800007553492858541488489280543783414835374235976407212855061791330241721481896967480863285929988236406243326002765178726165684152730 | 2025-04-16T16:48:30 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.412656 | [
[
-0.9131948,
0.84870873,
1.38155094
],
[
1.33982016,
-2.34516697,
-1.49265087
],
[
0.17729771,
1.00641625,
0.96884162
],
[
0.32424837,
0.56923005,
-0.57408371
],
[
-1.14717028,
1.25437924,
-1.58172744
],
[
-0.14943295,
1.014422... | [] | null | null | null | null | null | null | 3.085925 | 1.308625 | null | CO_5574317641138955008292858 | 5574317641138955008292858432403757596605078561205165594622458900328119625885797140347768832851783982071449859606519120707358507676525701897158845300240939 | 8974258920431343947131215079363691043721038219478600286335796881036209657750789532070928493254894046727104171599560341023771496549058374672846857255928692 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.9608342,
0.06826048,
-0.85005431
],
[
0.16233629,
-0.57836375,
0.20461349
],
[
-0.79741074,
-0.00006604,
0.96375642
],
[
-0.97179684,
1.32589202,
0.93298855
],
[
-1.6269855,
-0.73431685,
2.00419824
],
[
0.61659108,
1.1986441... | [
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_300K_MD_501"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1026690584229432211063771 | 10266905842294322110637716630234444673268502156715899783713772598814908829609792157922743484182953963634625440684002792189560377260906406794890510876797240 | 2025-04-16T18:52:57 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.643503 | [
[
2.29659699,
0.37596973,
-0.59970484
],
[
-1.14595938,
1.13053202,
0.69152727
],
[
-1.84274723,
-1.57322045,
-0.39304677
],
[
0.88584218,
-0.28935283,
-0.57990621
],
[
1.86095268,
0.47953962,
1.34035586
],
[
-0.42546484,
0.4582... | [] | null | null | null | null | null | null | 2.454634 | 1.375448 | null | CO_6833044698735666554237914 | 6833044698735666554237914643463947767347199892525674310578881357172264515196525336258021724194665657787708866891527991095428315692251658803345911885562493 | 7336031666716149226468219498199155745308458656142987525599872906002063153681983812261646716223178737404120144069366515028712428130060080062550885330068341 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.99233108,
0.79310478,
0.52129814
],
[
-0.35810002,
0.67293572,
0.44320229
],
[
-0.94590981,
-0.36453813,
-0.28978868
],
[
-0.29733215,
-1.33008281,
-0.74871968
],
[
-2.46731118,
-0.37049963,
-0.47889872
],
[
1.78459983,
-0.0... | [
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_300K_MD_22"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5025818604626883015641534 | 5025818604626883015641534107088174554565611486672785957212636821918900305677572877436318338004449516905212914985975772451091135538331442322474242582922475 | 2025-04-16T21:43:16 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.50731 | [
[
-0.69261588,
-0.24491713,
1.2525797
],
[
0.6489629,
-0.76561991,
0.04166988
],
[
-0.30240043,
-0.33392844,
-0.72606856
],
[
0.21748158,
0.63861402,
0.14856017
],
[
-1.69152271,
-0.23756217,
-2.09367496
],
[
0.2217757,
1.430583... | [] | null | null | null | null | null | null | 3.078982 | 1.464283 | null | CO_4400457983937060869709809 | 4400457983937060869709809296043270859023019510490121429914610799531167512039704797263520003465732011551199891017222724982159996937968723683058824348686839 | 7611885847837501220024165668812749331628406415102232699293806457123235384536455038558499615825492727607345626125365284390253414342323324276998201976431341 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.10636031,
0.09630428,
-0.33574549
],
[
-0.0190261,
0.96395778,
0.09218369
],
[
1.21387406,
0.43395253,
0.47766842
],
[
1.36300881,
-0.89084619,
0.58430145
],
[
2.49084771,
1.220943,
0.68641488
],
[
-1.02870399,
-1.17582587,... | [
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_300K_MD_351"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5039131104795047735891552 | 5039131104795047735891552716546506200100190813555145847074997930879526135757845774123241966534888590411073247437095653410423721825785807757960905579166749 | 2025-04-16T16:04:57 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.483685 | [
[
0.66756186,
-1.09537599,
1.84749006
],
[
-0.90962255,
-0.60824664,
-0.9046467
],
[
1.65821904,
0.82282981,
-1.60218655
],
[
-0.64397126,
-0.33093854,
0.24831736
],
[
0.65651284,
-0.50860344,
0.73483123
],
[
0.84294188,
0.57200... | [] | null | null | null | null | null | null | 3.150037 | 1.387929 | null | CO_6703551818278687788993364 | 6703551818278687788993364022308252903222661088805137764387331942611275142670073384069880522364665028010445255907639786033228835773290257540463860819635247 | 1568351605942438606644974685910589655545968501665426728283766276901990630032634110504746170696151602084511202435886790527178249573421484082098298630113272 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.13933723,
0.74787718,
0.16689774
],
[
0.02668183,
0.53223745,
-0.5719693
],
[
-1.05964023,
-0.37627396,
-0.12821166
],
[
-0.97953228,
-0.9767394,
0.95493868
],
[
-2.20427717,
-0.41425498,
-1.1318711
],
[
1.28025217,
0.140475... | [
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_300K_MD_296"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1026902179086591406761910 | 10269021790865914067619104250274543814051395588812803394141066912739031218918287545294248164001309151326519725446702964176676434933764996352322991483365299 | 2025-04-16T21:27:46 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.239935 | [
[
-0.33137632,
-2.26503459,
-3.20002921
],
[
-0.35754942,
-1.77087883,
3.23159345
],
[
1.20207783,
0.03519935,
-1.64565062
],
[
0.43050215,
2.48546444,
-1.59601264
],
[
-2.51092817,
1.2114134,
-0.58217657
],
[
-0.57909128,
2.782... | [] | null | null | null | null | null | null | 3.934511 | 2.09003 | null | CO_4615816314562413525501761 | 4615816314562413525501761240434965733254520152046138094746083618280584145710148972047184105025652969733988904881376736360176616268643943883559331961455442 | 11424519780572142152233960594681444469309271928477323639641383890588532389070728089760132302303619165329743848888878154561288655382078329754268707312946647 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.22069795,
-0.53169229,
1.1041574
],
[
0.12390124,
-0.51083202,
-0.35876613
],
[
0.36017969,
0.66533296,
-0.93678827
],
[
0.1226963,
1.80948047,
-0.3783359
],
[
0.9499346,
0.8073488,
-2.28295291
],
[
-0.42253328,
0.4670874,
... | [
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_300K_MD_587"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1074489949713412536164139 | 1074489949713412536164139967890334466012995503716283305050286735297032424025018355731590386502305802642822662606802719592242781364906364739647724079667074 | 2025-04-16T19:57:32 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.352179 | [
[
-1.04031135,
-0.05060984,
0.02076545
],
[
-0.58953325,
0.26279695,
-1.01284785
],
[
0.80933913,
-2.15434612,
-0.57665369
],
[
2.20611859,
0.42853446,
-0.62439486
],
[
-0.70249673,
2.8194262,
-0.82516223
],
[
0.20493158,
0.5712... | [] | null | null | null | null | null | null | 3.944248 | 1.762842 | null | CO_1044711403922315441212449 | 1044711403922315441212449408459336226554168848334236706167585573429763903292965448535244788070127301638188245372416217935756478587286376358405362772625354 | 3616626156843079105620738728145741948300505483827123650515708943185625332071221641754886496954137332169327502275765748496897913567258526463018005849615128 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-1.0618282,
0.26685805,
0.5383526
],
[
-0.21074634,
-0.19212185,
-0.49650952
],
[
1.12073607,
0.10497127,
-0.47454016
],
[
1.69674148,
0.59973104,
0.58409489
],
[
2.0204794,
-0.50595478,
-1.5397298
],
[
-0.60401734,
0.80811656... | [
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_300K_MD_371"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1028002956342631962330155 | 10280029563426319623301558085042721479221319283662135888029078617552472550800168845476515155687459435594496872850575217264044032041025850934431857098518775 | 2025-04-16T18:49:27 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.587808 | [
[
1.41850281,
0.12333239,
-0.27763004
],
[
1.2427682,
0.84733541,
1.02214866
],
[
-2.8249168,
-0.12767354,
-0.08973649
],
[
-0.19532783,
0.67524036,
0.70231891
],
[
0.24551345,
1.05446434,
-0.72363859
],
[
-0.43756399,
-0.056598... | [] | null | null | null | null | null | null | 2.829224 | 1.301758 | null | CO_9253223152116280306013846 | 9253223152116280306013846422614656323179705780586631263330683406555331992861207885503407226513098326193781632417738713272389866097206532918938597275421807 | 4422890157910243844326474249842273774504823005629453212164823706689794770599241578416857792286885564672763370898221548634961455787618822672411731640310459 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.16893756,
0.25724431,
0.5972592
],
[
0.35851941,
-0.36219979,
-0.3893764
],
[
-0.92637088,
-0.02821433,
-0.53066682
],
[
-1.49010523,
0.88499508,
0.20547311
],
[
-1.84098331,
-0.85876692,
-1.36895319
],
[
0.73556621,
1.13749... | [
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_300K_MD_556"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5087944905227282572619737 | 5087944905227282572619737587450908402332964969631420306805065908084142552543407148417037088250798336649365826809560358864073916513936731354597248804414759 | 2025-04-16T18:25:21 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.340113 | [
[
-0.5283223,
-0.75996348,
-0.25280039
],
[
0.1947672,
0.64538729,
-1.06591479
],
[
-2.65974448,
2.01271039,
2.14616776
],
[
0.12868062,
0.22681258,
-0.97252424
],
[
3.80264778,
1.17242014,
1.09786519
],
[
-0.97478782,
1.1289391... | [] | null | null | null | null | null | null | 4.127954 | 1.625523 | null | CO_1764074051153781592484269 | 1764074051153781592484269822437249749588599069941518090850279272232936223951032802683848917237240455029514165256453793663007993120950106238767068086339688 | 12554222757991639769491800228533175021341816226508546134951717571709588293335041686768550620475236930656204201389589961448496390597799451612015257174406214 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.79347167,
0.35346711,
0.94634984
],
[
0.29015376,
-0.49272576,
0.54425778
],
[
0.99899455,
-0.15725224,
-0.63135472
],
[
0.7394722,
0.95840067,
-1.2923197
],
[
2.06832703,
-0.94734009,
-1.12251571
],
[
-1.1292991,
1.2855797... | [
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_300K_MD_379"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1029684135010842583386012 | 1029684135010842583386012338539034334931529521638854893255745025746281076541124879994197553863869784575111215825872701872594255838443394426203074449449147 | 2025-04-16T15:43:19 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.313793 | [
[
-2.77916461,
0.4761523,
1.06160133
],
[
0.72727725,
0.01110333,
-2.61486361
],
[
-1.39928607,
-1.30725947,
-2.84389061
],
[
1.09323523,
0.47297045,
2.55451454
],
[
0.04881967,
0.73294568,
0.0676254
],
[
-1.24585915,
0.26583973... | [] | null | null | null | null | null | null | 3.554938 | 1.842787 | null | CO_5670832859396273757053071 | 5670832859396273757053071249918426360297112908157408361074855508439081242725286571839144576147750258807165113843378138133697160972330560300232937663920750 | 5430420304027583000104513417988657528975362160220802765132429643510468508757635005293497831727810355095789551947258149578792050951390897892451517606690991 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.99564621,
0.38011273,
0.57194973
],
[
-0.35838641,
0.06233957,
-0.5629876
],
[
1.10327063,
-0.09646832,
-0.53511256
],
[
1.77015981,
-0.12757347,
0.48060852
],
[
1.77969684,
-0.35421177,
-1.87355617
],
[
-0.31802883,
0.6051... | [
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_300K_MD_203"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1079436506842344136196934 | 10794365068423441361969343005930265365933830289156390395324174459368987787718665498984480664704107290978655781544031369781826573859292625330582423050730700 | 2025-04-16T16:33:13 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.480046 | [
[
2.75461909,
1.50152964,
-0.64873965
],
[
-1.52972769,
0.39206803,
-1.57632299
],
[
1.63937709,
-0.45268889,
1.51005922
],
[
-1.04677161,
-0.96115166,
0.3812346
],
[
-0.98262109,
-0.86400778,
-0.68799388
],
[
-1.03568534,
-0.36... | [] | null | null | null | null | null | null | 3.203651 | 1.532265 | null | CO_8520599901423934421282181 | 8520599901423934421282181098882347009188775613369061944498389287089884058126497312444462743854216497296564025293844791900082260211007560673982427390885172 | 2387917302513773318653222130945597893823128084269048867434068595014503011703716823933223533311872356225897971922089658216048604775744684979844777091290916 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.32798474,
0.69824197,
-0.92578472
],
[
0.6203778,
0.77212645,
0.21195809
],
[
0.55134649,
-0.21275262,
1.14112693
],
[
-0.18098974,
-1.28224306,
1.01649119
],
[
1.29345465,
-0.18958752,
2.46275078
],
[
-1.00568141,
-0.29953... | [
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_300K_MD_412"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1031171456839889015359367 | 10311714568398890153593675459252342903869296959320522924244768360847361515552173986117269917187361884100733860600732645849857182059461990355778845485350222 | 2025-04-16T21:29:37 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.53065 | [
[
0.03318415,
-1.15645549,
-1.66933127
],
[
-0.55658773,
-1.5500829,
1.1746352
],
[
0.38060399,
1.67739473,
-2.507039
],
[
-0.52480501,
1.91210654,
-2.02807398
],
[
0.04786148,
-2.72799495,
0.29652563
],
[
0.12759073,
0.7763047,... | [] | null | null | null | null | null | null | 3.3445 | 1.638172 | null | CO_9045786455779488501443976 | 9045786455779488501443976741485683034132531485196395691454017751421474480426621720403984214709112136137265831183723107201373265423467062173024036186310955 | 9322185726738919684035970245121421761079789808291206711595809844375432466538269355383185503832261955749726498837552421168185754307481319495096425254249515 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
0.28144926,
-0.72322758,
0.99671731
],
[
0.24894063,
-0.45620491,
-0.46480597
],
[
-0.06991819,
0.80351543,
-0.84187212
],
[
-0.09777369,
1.82633338,
-0.02461701
],
[
-0.32176079,
1.30578509,
-2.2751844
],
[
0.07227819,
0.1730... | [
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_300K_MD_635"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1080146703861738854484835 | 10801467038617388544848357094466407079020598994554095213801398033916071468873785216839707698240228352522719552681639991283736394579332358551117950512947589 | 2025-04-16T21:27:22 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.57104 | [
[
0.07012285,
0.28276321,
0.65384273
],
[
-0.15046321,
0.35163826,
-0.1526993
],
[
-0.08528512,
-0.42766801,
-0.51802083
],
[
-1.06272235,
0.9429969,
0.12680821
],
[
2.06337761,
0.21249668,
-0.47936188
],
[
0.67641492,
0.8698526... | [] | null | null | null | null | null | null | 2.12896 | 1.243018 | null | CO_1271380374803285007429706 | 12713803748032850074297065717841031060566421748434819178802817266175153398211262878104819922361933383181248761292012869947677543615958566936554998545874984 | 4403013245517859756035495992801864408750855058443377992629088895670299194784467662219881256155459679078379171921560332186393582773605043720381432938871203 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.17665088,
-0.41114279,
0.17020487
],
[
-0.2266102,
-0.54212408,
0.22858339
],
[
-1.05497862,
0.53422017,
0.06830517
],
[
-0.57447095,
1.72135957,
-0.21755873
],
[
-2.54680414,
0.42050337,
0.06514922
],
[
1.7148178,
0.6951021... | [
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_300K_MD_620"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1030736194444094509209339 | 10307361944440945092093396384343103631624372184021247964672063023067712464822172448681264260151681351183778436969936508527645225716891542450664020117891766 | 2025-04-16T20:52:01 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.078525 | [
[
0.33470385,
1.22523316,
-2.70563804
],
[
-1.69016232,
-0.49547942,
4.21788044
],
[
-1.93868235,
-1.8009527,
2.3952715
],
[
2.62692999,
1.50213456,
-1.25165462
],
[
-0.62322936,
-0.48757436,
-2.91797374
],
[
0.713189,
-0.573966... | [] | null | null | null | null | null | null | 4.570849 | 2.2607 | null | CO_8119296484953341902820749 | 8119296484953341902820749996296714317625463156832752823206500896551719356622171121857483158367078635824461835595502082513123390911973461428367188641212616 | 8654738519062840772723501099454702445313492332325696827387350115826504282062008278812903776028571990001146897754556811381827216947063186624968638666558644 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.33091857,
-0.05564015,
-1.04333394
],
[
-0.64366798,
-0.04375904,
0.23961788
],
[
0.3074178,
0.3482002,
1.28633631
],
[
1.3593433,
0.89763767,
1.08809776
],
[
0.03371334,
-0.15826844,
2.79801115
],
[
0.72266608,
0.61691469,... | [
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_300K_MD_456"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5146273745282143455581722 | 5146273745282143455581722650909900727357041765465649354921928619537390056961238358848074737573931981590115946121304004356950443470947538806282746577940243 | 2025-04-16T21:27:46 | DS_gt0oa9fngod7_0 | 1 | ORCA 5.0 | DFT-PBE-D3 | -9,391.213088 | [
[
1.10332017,
0.5727468,
-0.93959642
],
[
-1.87935624,
-0.42186439,
1.02152169
],
[
-1.02323687,
0.50696172,
0.18279538
],
[
-3.70979811,
0.05118035,
1.99701346
],
[
3.45282319,
-0.25248085,
1.79121907
],
[
0.83910352,
-1.597720... | [] | null | null | null | null | null | null | 4.213465 | 1.930407 | null | CO_3037184995557991765359446 | 3037184995557991765359446021191327097915212680360630377906162301790335891851815720033025000969046743777029905857915567353236420083945576758449756400257673 | 6768930965693808105161300623152616755731217048850505986711192470653628551605526915535360256658322365601217181696132868030275342421004693435381283119608078 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.14777196,
0.57088814,
-0.35948044
],
[
-0.1052759,
0.88338606,
0.16540385
],
[
-0.95299654,
-0.11386885,
0.61459485
],
[
-0.68104675,
-1.39899027,
0.44467989
],
[
-2.3668772,
0.23551365,
1.16577891
],
[
1.6247877,
-0.5584071... | [
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_300K_MD_533"
] | 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 300K MD. ColabFit, 2023. https://doi.org/10.60732/9ed20baf
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 300K MD. ColabFit, 2023. https://doi.org/10.60732/9ed20bafThis 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_gt0oa9fngod7_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 300K MD
Description
Test set of decorrelated geometries sampled from 300 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
- 7
Size of downloaded dataset files:
758 kB
Size of the auto-converted Parquet files:
758 kB
Number of rows:
651