Transition1x -- ColabFit
Collection
Datasets from Transition1x in ColabFit format • 3 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_1002411004978121814404643 | 10024110049781218144046430447467388529629623617503058314471151678829389137635185916138644982594075100360203704757838974165594889885443479838349016449777225 | 2025-04-16T18:55:10 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,772.559075 | [
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PO_1002474446566688444770300 | 10024744465666884447703006224434351484577420701062234599642419132267987250957010844145699320291247098229414944963097319971155073621293684260516802986827450 | 2025-04-16T17:31:22 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,774.262935 | [
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[
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0.538915028... | [
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[
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[
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[
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[
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PO_1002598509646053539740834 | 1002598509646053539740834863810819077835812225975224106121560200717589916518421557128434968429274321631742010729755017181131034311898825582750658988022784 | 2025-04-16T19:05:49 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,773.157833 | [
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[
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0.25771557039... | [
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PO_1002520187134741052291657 | 10025201871347410522916574899303221181674383676540063735209881162609031682603002448021352741422892447187830167025183710501378357646463359811226459333524654 | 2025-04-16T20:43:32 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,773.714254 | [
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[
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PO_1002549197950731504097380 | 10025491979507315040973802709374817900845691532943997721102671958914804477923965402291842737460968444930095489961522764039147009705164959241961993338426648 | 2025-04-16T18:30:26 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -10,679.081421 | [
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-0.07983078604... | [] | null | null | null | null | null | null | 0.950112 | 0.452675 | null | CO_3348134611956589024098419 | 3348134611956589024098419172592186109392217954071285458271833413971187966378536540170848295049566656231264133803609529763102841772477975476104060561962265 | 8991454127560961628874197981872088597864978698610020172225047577821694070313801516222690310619884270592367129115813603920569665376716697323843979251173309 | [
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[
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[
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[
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-1.1630514712186009,
-0.229250667... | [
false,
false,
false
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"C",
"H",
"N",
"O"
] | [
0.2,
0.3,
0.3,
0.2
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7,
6,
7,
8,
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8,
7,
1,
1,
1
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] | [
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PO_1002581180112837186502653 | 1002581180112837186502653355939150318386026394103224516862878893081318772496010427220576877459633857738301165684417379756787672526217362546380446984795040 | 2025-04-16T20:20:45 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,770.401664 | [
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[
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0.0423760999... | [] | null | null | null | null | null | null | 2.743119 | 1.089497 | null | CO_7143719967293929948014945 | 7143719967293929948014945321645140119957342624201739412280569502047239994731673550153050620214847447700986457373140790491578186847896840526745458974164345 | 6219752402272849537312343657694560124437472763643039888327542782241915536811181979001949069094151097041048032032985774397485776011031121301413028053991738 | [
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[
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0.467695444023... | [
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false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
"H",
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0.2727272727272727,
0.45454545454545453,
0.09090909090909091,
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1
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PO_1002585151434328468414314 | 10025851514343284684143141544600289167966967808643358265094500602109083843728115005925491071786445382786154496547665112727452321075663831144889932822475316 | 2025-04-16T16:46:17 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,772.698748 | [
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[
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... | [] | null | null | null | null | null | null | 0.136758 | 0.039822 | null | CO_6029777052177191628674678 | 602977705217719162867467802581672849704010879257468520947038258433810543730437626113141480113378221524317202137067432431596782302140135953976762726966962 | 7839034631488168997426206645405634423656289859446489698362056972305369251635898475040805390489005464238494689669414647824583178094203278638895523569619316 | [
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[
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-0.4600211620685... | [
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false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
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0.2727272727272727,
0.45454545454545453,
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1
] | 11 | 4 | 0 | [
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002568992342071540076389 | 10025689923420715400763890577408727219935518547318230695733063227795012000721539936884780136201534015471417617098483958044220196553932807779993945130093146 | 2025-04-16T18:44:52 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,769.78668 | [
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[
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0.032356971... | [] | null | null | null | null | null | null | 2.262973 | 0.778653 | null | CO_1124272960329853960064051 | 11242729603298539600640512391092061822837902118064987006952068407234698359150546596848107997413180890658160715918927132175815646376665930707213434081436806 | 1004637649213180328547393297789086591986289812428590802593204982475411608843588478293818679728563332465778769773848736530713059799563493056202058152206936 | [
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[
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0.023147202567024402,
0.3957506608191... | [
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false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
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0.2727272727272727,
0.45454545454545453,
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6,
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1
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002579561829674828245067 | 10025795618296748282450671396827086935947118869305777133892726196918943029227763928552389693001290601240566328491236820436247283415442345727620686800862325 | 2025-04-16T16:03:53 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,770.219957 | [
[
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[
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[
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[
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0.028909148789508104,
0.00522... | [] | null | null | null | null | null | null | 0.169655 | 0.078108 | null | CO_8054868923977469996508087 | 8054868923977469996508087760688005570533738461687464971222954689153020460643003291715395975573943963371819005688459271313061077570724977564130115327872409 | 4634110063296020834594375721266064630700679092856985467837426589743914152076351800616327226846762919914875862406336385713809271793936461713954722776600913 | [
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[
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[
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],
[
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0.5465649487484662
... | [
false,
false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
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0.45454545454545453,
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8,
1,
1,
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1,
1
] | 11 | 4 | 0 | [
0,
0,
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] | [
"rxn4500_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002528609920272012359138 | 10025286099202720123591388869139809414817479557707694938452625514497200026926172521430985871672760229958768370720328255339128857348112598819918768468796199 | 2025-04-16T16:29:35 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,770.423415 | [
[
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[
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[
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0.26375... | [] | null | null | null | null | null | null | 0.929344 | 0.509515 | null | CO_2766007232872567101371419 | 2766007232872567101371419170795353813964921916333398464648068944481292238353552404249936475152681513256571937188732122304128409429342555158698773548089188 | 9811004072596261020971436241832189859096278827584395908487701521608598834240969857682606557026946831923980192363569544560651096262152568360573236673987298 | [
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[
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[
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[
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0.15563705137386755,
1.08179698056311... | [
false,
false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
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0.45454545454545453,
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8,
6,
8,
1,
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1
] | 11 | 4 | 0 | [
0,
0,
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] | [
"rxn4522_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002520683019122871554517 | 10025206830191228715545171068402588758763692403840975013099858474404414493061670062178454393898461138701571545410124561232508959824968122051282214733842595 | 2025-04-16T15:42:40 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,771.348444 | [
[
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[
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[
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[
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0.01952326456856694,
-0.04650... | [] | null | null | null | null | null | null | 0.183613 | 0.072256 | null | CO_1193823226000502620175782 | 11938232260005026201757822550129042970537626708276361969289619737091791332473945069808101430325408078311884958271011298545504661966896636484239533643956211 | 10139745805286845833015716907842675006862715661962327789137750304297458179808677035396392079241774608626598724318646919000914668422783269150162985363375800 | [
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[
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[
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],
[
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1.7839551103571063,
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false,
false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
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0.45454545454545453,
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8,
6,
7,
1,
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1
] | 11 | 4 | 0 | [
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0,
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] | [
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002512686067685280397255 | 10025126860676852803972552703600244387095388500521732666711684652449689837062801268750580410581265156425711844704227617413882711790756287771921680738820028 | 2025-04-16T16:06:34 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,772.66781 | [
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[
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[
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-0... | [] | null | null | null | null | null | null | 0.260107 | 0.147911 | null | CO_7045188206879014457667613 | 704518820687901445766761327511440150484835443096624557328016052991052360617653956415556125677513021112115706633164695723407136141496762111326224082974088 | 2173646142538965777050221425457515997326854299307831591397294979752380551870285729508968403791324274551851669554438890052632503640368202409444100469262312 | [
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[
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[
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0.79101992... | [
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false,
false
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0,
0,
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] | [
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PO_1002518534887644957047873 | 10025185348876449570478737816751197231045951813167629476014333917301227806106033868929994869754332622912517567093360134547807762712323103453008188145241209 | 2025-04-16T21:22:14 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,769.792902 | [
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[
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[
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0.15... | [] | null | null | null | null | null | null | 0.41552 | 0.20258 | null | CO_1109778252977052640825204 | 11097782529770526408252041784748288707819184267101087274448900507391008623218417212633080771687193754146725694781265540997574290015987858354460145447576743 | 6081553218925680155185392617838565080128758447758487405338164346837332211155738478278176971604780600770205602223594465297210448763688213407884171452169185 | [
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[
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[
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[
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[
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[
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PO_1002665548129105409896291 | 10026655481291054098962919707615359791306788860269818663325081842028041542138073452713453579364599986275298639935143032845464856612614606237363650327760921 | 2025-04-16T15:45:03 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,773.204386 | [
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[
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[
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0.11444851551... | [
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PO_1002607149371509590233534 | 10026071493715095902335347441335564947058061246158473083311548836734291665777751389725282095520842452024333232814879242357286277221715742880141523517751952 | 2025-04-16T16:01:25 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,770.115925 | [
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[
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[
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[
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1.18500456... | [
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false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
"H",
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0.45454545454545453,
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PO_1002678660140812221945294 | 10026786601408122219452949024663624623693292079901722953178023515279958948526157514086338356166945356754067324768206356895662814040504129355408222764725994 | 2025-04-16T20:16:22 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,770.705033 | [
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[
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... | [] | null | null | null | null | null | null | 0.725665 | 0.249022 | null | CO_3266592913562463613057634 | 3266592913562463613057634891825594101513035562779663071378223175649512886155457160187264337858445476593644416774133623889191357459807696231607331104693208 | 10767725390104931855332170059449026677736356410052502618646124260155345802683325744027807206665294330912725680695671199535841894191454893492557253342519741 | [
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[
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0.06828594636... | [
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false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002630868843787390006737 | 1002630868843787390006737149971911920150378147890218111068907966131437353829512319804996771471676948741000352212476372296703860181290584827148595388277209 | 2025-04-16T16:33:27 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,770.095872 | [
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[
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0.027417374002964356,... | [] | null | null | null | null | null | null | 0.082303 | 0.026638 | null | CO_5724643365583164840380287 | 5724643365583164840380287621679250020413376789636490752957963080612738109179492779425211467990588441234490446588072851635636108754456713712257178731049261 | 8610438452554606411218511292881881417281855470074877511238590070717603359909279504508766147221133515684392231785256144100653260744687520703682795600005525 | [
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[
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[
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1.2950184047523... | [
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false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
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] | 11 | 4 | 0 | [
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] | [
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002731253412910830234067 | 10027312534129108302340671607540163013508258486974600225028237395626303908772918988400089560465745356500147860400904846226454457183481315597858365653846595 | 2025-04-16T15:23:12 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,773.143855 | [
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[
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[
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0.05281734502569475,
-0.1... | [] | null | null | null | null | null | null | 0.597975 | 0.310734 | null | CO_8745184228560965304228107 | 8745184228560965304228107312554308478573250923853329626061155349136376842901370579324959841868894765185041611615969131095238292217937384237037696149118358 | 8899293674177412495685043504340378615117827999749717770906111261393516041225787423426234792029230083337291623663581663867705711573329346667224329677355523 | [
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[
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],
[
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false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
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] | [
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8,
1,
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1
] | 11 | 4 | 0 | [
0,
0,
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] | [
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002763056447034730378144 | 10027630564470347303781442714931817427375554099589962143419464265858061680528170464360383796560283539758573138255258274442571073623124299611466811288364277 | 2025-04-16T20:52:57 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,770.357655 | [
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[
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[
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[
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... | [] | null | null | null | null | null | null | 0.24367 | 0.104677 | null | CO_8677851153862581307728851 | 8677851153862581307728851836508806396406137145557286650301440750596560775925157502555778403834183881268023092544983691539485610909974142985572966559609548 | 11745501927108437151937636202974800807013068199862511499744221459003992539300837078638279735539115976759031824426801464302844707248786522678164786842343640 | [
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[
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],
[
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-0.2409146344463... | [
false,
false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
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] | [
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6,
7,
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6,
8,
1,
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1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"rxn4123_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002778827712697958831601 | 1002778827712697958831601789377090978712214548543961349548798936888364005337726555530211364723897062772804169523121906201043268360325914060027176866158545 | 2025-04-16T16:52:26 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,771.344664 | [
[
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[
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[
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-0.493047861808... | [] | null | null | null | null | null | null | 4.247593 | 1.207623 | null | CO_1334168518774328199088210 | 13341685187743281990882104700062501831947756858066366000696922853448152767111538155613680449017679396034461717248485126879306290785524294763276844313419852 | 2408025061657618740491234296968701609388842763741313824288653580117064288558829513085772894014622140665728012166687830301090801920372594317103260785182647 | [
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[
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[
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[
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0.21462393605... | [
false,
false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
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] | [
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8,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"rxn1154_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002770391342207373326011 | 10027703913422073733260110092451183415069166687571614754348461557987024742145028338043543664413613868220923628082744415044387273054984434141107893003340718 | 2025-04-16T20:22:27 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,770.920076 | [
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[
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[
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[
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0.666242... | [] | null | null | null | null | null | null | 2.800694 | 0.858205 | null | CO_3167749196445984903416227 | 3167749196445984903416227328133025990378348806068196475369575845772885467808593554652914967737479089320782617193021833707625091183205152921581736130721100 | 8271416524655893529245514395272162918254149241655864939045216074297414680871024067258354600768856498572789169069021110732114632288384237511279848634049247 | [
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[
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[
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[
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... | [
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false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
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8,
6,
7,
1,
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1,
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1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"rxn9082_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002768806867382223268215 | 10027688068673822232682157266274189117924388332612946913938455764511108866701962833734841821459551563816222546373600736721448994785643362861339964996090390 | 2025-04-16T20:28:56 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -10,679.826903 | [
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[
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[
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-... | [] | null | null | null | null | null | null | 0.304491 | 0.192319 | null | CO_1314371034827770976937589 | 13143710348277709769375893667954805731885550346621002651889381259443229848813702892027124408611843398151332766291591769605041011331246286270171496593437981 | 12201176143737459032075504272268346136957190604931017145508414401580444074192763243681883975624721738444336284242043435829697715937875984743281600014054692 | [
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[
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false,
false
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7,
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7,
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1,
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1
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] | [
"rxn8550_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002743388640560264773859 | 10027433886405602647738594341757795729943025799573293546427573089753317096006233356175501580765231958538162700128087730938419750577954433849556097602979776 | 2025-04-16T17:32:26 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -10,679.915928 | [
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0.5887389736... | [] | null | null | null | null | null | null | 1.981066 | 0.851575 | null | CO_4031649533570948195840091 | 4031649533570948195840091612053047266912781689738726969715557025853603858034730281564466288845560684928339704032359310487909548830853110631664585045711689 | 8016715354746791870160328443251076785822893027022434780102050017856929651898174373782872846121289084598596892655829500671806518737377778381706355340722349 | [
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[
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[
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[
0.870277746715804,
-1.239359948501905,
-0.197311300599691... | [
false,
false,
false
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"C",
"H",
"N",
"O"
] | [
0.2,
0.3,
0.3,
0.2
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6,
7,
8,
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8,
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1,
1,
1
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0,
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] | [
"rxn8550_<HDF5 group \"/test\" (8 members)>"
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PO_1002704149588781270453974 | 1002704149588781270453974095097539680359835757681855355763889665951512885268563223454369331847650925067193944798943178914592036382383972864838623411933477 | 2025-04-16T21:13:01 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,773.204955 | [
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[
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[
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0.18278989925... | [
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false
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0.2727272727272727,
0.45454545454545453,
0.09090909090909091,
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PO_1002702030720096815740796 | 10027020307200968157407967885719005209069661794620929610641218584228884901099624212732200233438167309080932857554476044327691391408396775270869522194844480 | 2025-04-16T21:52:07 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,772.220721 | [
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[
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[
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0.020839424819... | [] | null | null | null | null | null | null | 2.157055 | 0.919014 | null | CO_1046663433509286717578079 | 10466634335092867175780794364043213294311491992877879629857159391405756961316917331716564587133949436343915266229575475176401867613542760672217839882725264 | 4509474892376169020250341405555472718246118065620566802680258309666680977857152783241732781219029096194855721927330363343964514267932098822697868010110383 | [
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[
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false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
"H",
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0.2727272727272727,
0.45454545454545453,
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1
] | 11 | 4 | 0 | [
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] | [
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] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002759096103233733045164 | 10027590961032337330451647363994949794442845830640798135474695757976128896459079779587288069494197342019722160319817339319220095542224050305225236958362924 | 2025-04-16T21:29:37 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,770.920993 | [
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[
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[
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0.0010405938675... | [] | null | null | null | null | null | null | 0.009084 | 0.005661 | null | CO_1057989809232877896084053 | 10579898092328778960840538140269713755987745808877269006755400102536500505768273657355976423407426317750181901338281745588188541760089783009214648501346891 | 7755322111264312496480334252593425266632268969998485019798310179771748145183587830284971191653378192925698966208826300197563052132520398797661351142980451 | [
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[
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[
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],
[
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false,
false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
"H",
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] | [
0.2727272727272727,
0.45454545454545453,
0.09090909090909091,
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7,
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8,
1,
1,
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1,
1
] | 11 | 4 | 0 | [
0,
0,
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] | [
"rxn1277_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002739208521691961536055 | 10027392085216919615360556757603021422642725751984275312795468194947584123600206341281478902091824739722956572506957864629125403281805849221017429920222770 | 2025-04-17T17:56:16 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,773.268938 | [
[
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[
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[
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],
[
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-0.001140934415503566... | [] | null | null | null | null | null | null | 0.089334 | 0.03492 | null | CO_7795884068108896603897451 | 7795884068108896603897451438946723183806163228134090153577489153566217516563519433031575970897141594463871623001467801056410880561823977624766282000877256 | 8954355130971232664916616965911902239728324393404090607392883029395831552472570858758088592910723793048506372755003268783456132385460518940936272560972887 | [
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[
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[
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],
[
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0.009508484834189743,
0.13790958775... | [
false,
false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
"H",
"N",
"O"
] | [
0.2727272727272727,
0.45454545454545453,
0.09090909090909091,
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6,
8,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
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] | [
"rxn0098_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002745926735425675619761 | 10027459267354256756197619137780251690787584404646756148474856746594553666736293058786368156510253570889758604357249128699748438767858747275736554554695373 | 2025-04-16T18:14:52 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,771.472844 | [
[
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[
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[
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[
0.0045923435008263635,
-0.0031687165286... | [] | null | null | null | null | null | null | 0.031407 | 0.015653 | null | CO_1161699399303831561000029 | 1161699399303831561000029962065556900449246162950686174267784067230495137653509334419394480725531735980244471277824195714983515434491952348020311500734280 | 13070036665002264971002441869524067565756977778020834012343638511424054063097723310021567901237960568266090156527929534844298235300933236408875642437825183 | [
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[
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[
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[
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1.8381310649110936,
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false,
false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
"H",
"N",
"O"
] | [
0.2727272727272727,
0.45454545454545453,
0.09090909090909091,
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8,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"rxn3107_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002798520877868964647737 | 10027985208778689646477372028062064332310245702406777810525379938798348908590286751070987542012950465392855571114132969181835929973184268384796175385621772 | 2025-04-16T15:18:29 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -10,682.9623 | [
[
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[
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[
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[
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... | [] | null | null | null | null | null | null | 0.174272 | 0.11995 | null | CO_3881669000288965503247473 | 3881669000288965503247473798424965460492610032796240103323284512316872003527197593689718725514809855117980223693191732729136893316764797454396435890272123 | 13277248281360044355381810359344402033022787073249058535542624414298692073610444754173088301698035588162320300393749936307205985016839365197451865506278141 | [
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[
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[
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[
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-0.0561... | [
false,
false,
false
] | C2H3N3O2 | C2H3N3O2 | A3B3C2D2 | [
"C",
"H",
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"O"
] | [
0.2,
0.3,
0.3,
0.2
] | [
7,
6,
7,
8,
6,
8,
7,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"rxn8549_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002772024266447540953750 | 10027720242664475409537500222846774243775216030308300706469908357120889808800877505825642322672906184072121888240210453438520839934598564783160968451711035 | 2025-04-16T16:48:31 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,772.660353 | [
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[
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[
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[
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0.0018165437581925171... | [] | null | null | null | null | null | null | 0.087215 | 0.023337 | null | CO_3243911121215617334030132 | 3243911121215617334030132626975586261235726787684466926772955506716139891787301529895816615040293078217837679240958772285873002371559954764429390979747457 | 3417098351805316776054904751871507840912358678143573120365631785013880280716207299267786493517458921176695458534271848252074227571350824126850446419133264 | [
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[
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[
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[
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1.5603062879464518,
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false,
false,
false
] | C3H5NO2 | C3H5NO2 | A5B3C2D | [
"C",
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0.45454545454545453,
0.09090909090909091,
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8,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"rxn9303_<HDF5 group \"/test\" (8 members)>"
] | null | data/MD/4048/MD_1326505941519380428594048.json | null | null | null | {"basis-set": "6-31G(d)", "hash": "13265059415193804285940486986601840844167690830119652120650823267020981355326059468241401111637652389167693306665581583981856242021428872146855715896629420", "id": "MD_1326505941519380428594048"} |
PO_1002701732721162393268927 | 10027017327211623932689273996279953498596242738236927219519596991538164320685393070333313817060561800557847334299677755653735120239963015486105321533510444 | 2025-04-16T17:42:42 | DS_zzfaosyakwom_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,772.354538 | [
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End of preview. Expand
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Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. Transition1x-test. ColabFit, 2023. https://doi.org/10.60732/f26a9f60
Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. Transition1x-test. ColabFit, 2023. https://doi.org/10.60732/f26a9f60This 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_zzfaosyakwom_0
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Dataset Name
Transition1x-test
Description
The test split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculations of forces and energies of molecular configurations on and around reaction pathways at the ωB97x/6-31 G(d) level of theory. The configurations contained in this dataset allow a better representation of features in transition state regions when compared to other benchmark datasets -- in particular QM9 and ANI1x.
Dataset authors
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther
Publication
https://doi.org/10.1038/s41597-022-01870-w
Original data link
https://doi.org/10.6084/m9.figshare.19614657.v4
License
MIT
Number of unique molecular configurations
190261
Number of atoms
2106595
Elements included
C, H, N, 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:
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Size of downloaded dataset files:
146 MB
Size of the auto-converted Parquet files:
146 MB
Number of rows:
190,262