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PO_5439209721132468571878348 | 5439209721132468571878348633817035070320629290953564283430595786273032091016793437208408116420297677320334880880514053696455106108029606761775779593974767 | 2025-04-16T21:38:17 | DS_i4hwummq4c7j_0 | 1 | ORCA | DFT-ωB97X | -17,660.356425 | [
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PO_5441601428612823177518371 | 5441601428612823177518371657668076329372203573575843893256446097537769837765093283825569652181494587793381408668179653280536356829932541696060335214783265 | 2025-04-16T21:57:13 | DS_i4hwummq4c7j_0 | 1 | ORCA | DFT-ωB97X | -17,660.508105 | [
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[
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[
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[
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[
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],
[
-0.89883089,
0.93009... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
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1
] | 27 | 4 | 0 | [
0,
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0
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"test_300K_851"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0346/MD_1103012537405875503200346.json | null | {"dihedrals": [168.47, 293.0, 310.81], "hash": "11030125374058755032003461917497366401124721696029157760120362599782310567308020227238024065197193962679670397382534263046890821392366507276094337597802125", "id": "MD_1103012537405875503200346"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5596220414538112896580614 | 5596220414538112896580614328881036149654674405980654893190299857069453958410279972337619027737638874369295216091759286352143593528966649548730705108926336 | 2025-04-16T15:45:01 | DS_i4hwummq4c7j_0 | 1 | ORCA | DFT-ωB97X | -17,660.478039 | [
[
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[
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[
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[
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[
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-1.00645... | [] | null | null | null | null | null | null | 4.698609 | 1.528909 | null | CO_2560422518260746749212051 | 2560422518260746749212051819946532628688473448058910405785378452360361174678952490039251119249479412753247386673276380119524205632848359246174841138210067 | 9064319919641771370963734972586206784022190264494063381917526215879210786939935713798356470795926226716237991171143368295793195664584298373776528051626938 | [
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[
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[
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2.01790461,
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[
-1.55066603,
0.828081... | [
true,
true,
true
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"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
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6,
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1,
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1,
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1,
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1
] | 27 | 4 | 0 | [
0,
0,
0
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"test_300K_1358"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8129/MD_1108854288005330862818129.json | null | {"dihedrals": [284.39, 272.54, 325.02], "hash": "11088542880053308628181290622631638412664914181557370057507234065539982559552785631991581155289919838766576607223971690747647622191953025832186828829710161", "id": "MD_1108854288005330862818129"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5597685914892236418624749 | 559768591489223641862474955918628132692266704487058893102845052592964455436958757787841092160471447675137087332594198633995875414829693144280410184931835 | 2025-04-16T18:22:38 | DS_i4hwummq4c7j_0 | 1 | ORCA | DFT-ωB97X | -17,660.499981 | [
[
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1.35733944
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[
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[
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[
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[
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1.59642012
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[
0.10632696,
1.0689... | [] | null | null | null | null | null | null | 3.623763 | 1.422444 | null | CO_6158661602219636704691590 | 6158661602219636704691590293286098260859746304728120359745454839989202217661332514409180771781265885881456763314423973515615914392614722529423180502602801 | 5351159358370295373452965495414708288102931585620054574539899483422095004719618551801210811328041777266222706666881793954141634620372786467282167079269714 | [
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[
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2.21200971,
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[
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1... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
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0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
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1,
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1
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0,
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] | [
"test_300K_1660"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3032/MD_3358009080670692926103032.json | null | {"dihedrals": [160.61, 269.08, 30.82], "hash": "3358009080670692926103032567290386223245811099511575753111526886731767372040114493859509697942950691125584284356911337501462134863909089184879114624491384", "id": "MD_3358009080670692926103032"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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