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PO_1029568227111362862209781 | 10295682271113628622097817875669030251172378932614958056056190162849866807518783647760703610633259841825675336936045426166329811057855913686598006949350735 | 2025-04-16T20:39:54 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.511071 | [
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PO_1078774193830541439495640 | 10787741938305414394956407810241496583334655407914855230910583336775926537481285513041990781835684250369226143993685778772560991655279182390994010556116741 | 2025-04-16T16:26:20 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.667533 | [
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3.12691088,
-1.28603872
],
[
-0.04130548,
1.8018701,
-1.55153536
],
[
0.31889469,
4.06394393,
-2.38450313
],
[
0.2428355,
3.43854805,
-0.21313569
],
[
-0.26601203,
1.50122991,
-2.91011785
],
[
-0.0749261,
0.7990199... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
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6,
6,
1,
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6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_190"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4797/MD_1326539531141186619424797.json | null | {"dihedrals": [281.7, 175.73, 66.6], "hash": "13265395311411866194247979183922845744597974707427008880775708886066722773408854496915213078338562054421328016276455402219016455992649038467258116322062282", "id": "MD_1326539531141186619424797"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5426983474824970214836578 | 5426983474824970214836578647487015723030545732506744156032078336426422682066226305257800037408445207287336061504014551937336133158811004306323348225660529 | 2025-04-16T20:04:47 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.451467 | [
[
2.08779922,
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-0.28352395
],
[
-0.4159077,
1.94797879,
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],
[
-2.06160748,
1.31514231,
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[
0.03461606,
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0.50540587
],
[
0.75316414,
-1.24971432,
1.55126755
],
[
-1.23835477,
-0.646... | [] | null | null | null | null | null | null | 4.916105 | 2.021924 | null | CO_7662001957076878417328323 | 7662001957076878417328323649053063929936945437212089090218751514357719671916661691047870336356510952390055330542507059768185294675913931402137693143835321 | 4976516457568243213749650858962680923811584685248339651442605139425493149667064997677391215985444471048756530278474345074946267034288712902149019842035736 | [
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50,
0,
0
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[
0,
50,
0
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[
0,
0,
50
]
] | [
[
-0.43847078,
3.09021316,
-1.74119343
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[
-0.16834556,
1.99194611,
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[
0.42792436,
3.1468777,
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[
-1.02163293,
4.02961863,
-1.5932134
],
[
0.74035436,
0.996225,
-1.33324162
],
[
-0.61391684,
1.89855301... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
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1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_46"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8171/MD_8925933295100493142028171.json | null | {"dihedrals": [244.11, 85.02, 82.86], "hash": "892593329510049314202817118788524275175952026691928896903549589185584325033220012235241467116662689930637673593418740729023124154227494896870328032757191", "id": "MD_8925933295100493142028171"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5427799854929305791811417 | 5427799854929305791811417105688051744150095379124056108146541141306484893123045016111561354236944771444098499188149238247556149171670961924512670484211424 | 2025-04-16T19:02:27 | DS_epqxcavda3kt_0 | 1 | ORCA | DFT-ωB97X | -17,659.336776 | [
[
-0.53280682,
1.03824996,
1.42066582
],
[
1.05009724,
0.69653465,
-0.06416193
],
[
1.24817047,
0.94836508,
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],
[
-0.52210859,
-1.30319089,
-0.48719056
],
[
-0.16382555,
1.42448005,
-0.9813538
],
[
-0.88957597,
2.7543... | [] | null | null | null | null | null | null | 4.748482 | 2.278056 | null | CO_8970003341003452366971581 | 8970003341003452366971581264680196729300510691069923176621044247961089493402678990155735779017497264668803995957790584206410896702350380349205841002289486 | 12760088799857314015757054824866838412038639136375339060545061543289788893220366016141290973466146137134467452701417055221748828407914829801496163678200585 | [
[
50,
0,
0
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[
0,
50,
0
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[
0,
0,
50
]
] | [
[
-0.11747636,
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[
-0.09488116,
1.60133155,
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[
0.89394191,
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[
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3.5488619,
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[
1.01902157,
1.14268652,
-2.26232422
],
[
-0.94549344,
0.6271... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
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6,
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1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_600K_302"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8752/MD_8419587451386348567818752.json | null | {"dihedrals": [165.7, 193.49, 149.89], "hash": "8419587451386348567818752860923156531000102643235186083904733384979619882487107422634290245461584229021983880929028937073724718478761029886106856681696564", "id": "MD_8419587451386348567818752"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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