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PO_5515317741756780255274085 | 5515317741756780255274085798656916646372635202320169999854208008397926971300262430792270747086835611672007172765003448396316611240332217607978212183265801 | 2025-04-16T18:36:30 | DS_199ama4h9t7m_0 | 1 | ORCA | DFT-ωB97X | -17,661.1477 | [
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1.1890223,
1.07172921
],
[
0.79020184,
1.25014992,
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],
[
2.75921786,
1.79306842,
1.09518597
],
[
1.06692883,
0.69513841,
1.94095928
],
[
1.32261697,
1.91064624,
-1.23270013
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
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6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta150_495"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1051/MD_1009400278628066167461051.json | null | {"dihedrals": [91.0, 150.0, 275.0], "hash": "10094002786280661674610517263505405564849291708123732678719970508607506447752765014577747414737587901095708632489349313556585893609476142705228501711394672", "id": "MD_1009400278628066167461051"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1126917423048648643827388 | 11269174230486486438273887095421298110496688613681400352961755784393099112220391121459449373415355724508636678650676947255011565058294961120884962298887010 | 2025-04-16T21:22:40 | DS_199ama4h9t7m_0 | 1 | ORCA | DFT-ωB97X | -17,661.13025 | [
[
-0.00042843,
-0.00065504,
0.00163536
],
[
-1.50863389,
-0.46724852,
-1.17775793
],
[
0.00093933,
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[
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],
[
0.23137736,
0.10804633,
0.43900507
],
[
1.55082894,
2.0492... | [] | null | null | null | null | null | null | 2.84517 | 0.325964 | null | CO_1222237046034572685550945 | 12222370460345726855509454178374306261593787895077186841796109824062836557529243539611449810078853743104156103576434615367502279581191437016670438389975610 | 1785058392454587699083465895592603364474339659656150689816552689607465010838250546762958324771412988555989096743524068891992652191490332604997101803537102 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
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[
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[
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[
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2.00307074
],
[
1.39451552,
1.75134549,
-1.27751951
],
[
-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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6,
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1,
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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_beta150_388"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3873/MD_6390498045961169420363873.json | null | {"dihedrals": [83.0, 150.0, 233.0], "hash": "6390498045961169420363873158612637410809098848940281353667522498711873664829994560628373906374887263484530924841131116713832334144402685146966833962485306", "id": "MD_6390498045961169420363873"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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