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PO_1002081673493519197631817 | 10020816734935191976318173358634625742028258602411531506432682019539207797762349002159266647127366185212169595934140249320490272522250068820512629929938462 | 2025-04-16T15:43:58 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.305419 | [
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PO_1002997702531285949059456 | 10029977025312859490594567251406737075605257270381760224964357705846096500296843823590691611133473617362655956848193256438632083341024897476764774863955407 | 2025-04-16T19:49:36 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.079117 | [
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],
[
0.62705138,
1.46815226,
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],
[
2.7974408,
1.87657021,
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],
[
1.893162,
-0.0888294,
-1.48772423
],
[
0.50587169,
2.8597373,
-0.48670629
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
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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_dih_beta180_1408"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4929/MD_4146448391294699174454929.json | null | {"dihedrals": [167.0, 180.0, 53.0], "hash": "414644839129469917445492978891054884326478789999899426499490449854711227390478389319402011672475304189779827804967349813568057063604921192079100551732852", "id": "MD_4146448391294699174454929"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4561282098477738486167820 | 4561282098477738486167820958167351223027251960957948404452290854295867515183253852737272571010679518257481966363533566719791972175102769811390816696937690 | 2025-04-16T17:31:19 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.308619 | [
[
0.00146637,
0.00235932,
0.00060401
],
[
-1.31344601,
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0.60303547
],
[
0.00078502,
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[
-0.00313223,
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0.00165073
],
[
0.01604163,
0.04264485,
-0.09612221
],
[
1.86630491,
1.98886... | [] | null | null | null | null | null | null | 2.752134 | 0.271588 | null | CO_4221525581102072749253474 | 4221525581102072749253474106895165227756759668068059126647786536337174960618299828952756949195821407729012192080390450151541470325606330839413296058241474 | 10426414111393871419994026253761019181934689970803625857836949033199903807387624629986426212507709595284205510535974860347563139062895132800023621221432073 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
1.57477545,
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],
[
0.62705138,
1.46815226,
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],
[
2.64093751,
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[
1.51149067,
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],
[
0.76470091,
2.70600539,
-0.04051809
],
[
-0.51163241,
0.720663... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
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7,
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1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_1710"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4907/MD_3233860435872195856654907.json | null | {"dihedrals": [191.0, 180.0, 65.0], "hash": "323386043587219585665490790484244859765038718165412924003238373909601178089737931560349821870368212834206338622283645639282550400735169417826010870653211", "id": "MD_3233860435872195856654907"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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