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PO_1079561876833333344606046 | 10795618768333333446060463065986335096287658215895954748646833712084742818811064228485027475332132649888014072653898638574591382464391187050023857799015300 | 2025-04-16T18:01:36 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,656.754353 | [
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PO_1034848432786140384813539 | 10348484327861403848135394611575436486660304374613717351309122929143124454958531811403023637611176523395688014448583053381923971203805343523228803294213974 | 2025-04-16T21:09:01 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.484575 | [
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],
[
-3.27765057,
2.06348446,
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],
[
-4.83837676,
2.24008129,
1.78101534
],
[
-5.42931579,
1.37329683,
-0.06975738
],
[
-2.19535122,
2.57124183,
0.49096969
],
[
-3.20798378,
1.8764... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
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6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_1200K_1230"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8808/MD_2257527622773098648908808.json | null | {"dihedrals": [120.32, 292.04, 318.3], "hash": "2257527622773098648908808510178813715150676168280134050380541595206958023447369355757294991111478718597735916558541287790168211714490263475282278591887615", "id": "MD_2257527622773098648908808"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1098970147824511614187645 | 1098970147824511614187645296540377734842399326455803866566351474489085590401678365252318598933754435204787061400581904628846253349981707159433172810481277 | 2025-04-16T16:44:56 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.720332 | [
[
1.63973507,
2.34548975,
4.68822572
],
[
-2.1294622,
4.28249425,
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],
[
-0.68645656,
0.93980002,
0.90914201
],
[
-0.04615829,
-2.45646275,
-2.0676736
],
[
0.58599662,
-5.07548736,
0.54488523
],
[
0.49626742,
-1.646679... | [] | null | null | null | null | null | null | 5.492678 | 2.389444 | null | CO_3505286412563480365134791 | 3505286412563480365134791248132598287111428567419343521918145672547809202943543676382740469621195873863411352450644590753601932197692587486140726932368967 | 6482970521133087851931291849676323340755746409803341344985207951111883080014390803583541067612281128551358467178990786735923101071461168601333542068838785 | [
[
50,
0,
0
],
[
0,
50,
0
],
[
0,
0,
50
]
] | [
[
-0.2039057,
1.27263266,
-3.03043711
],
[
-0.04451488,
1.76323347,
-1.70847195
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[
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2.15130545,
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],
[
0.14503692,
0.31125203,
-2.79203341
],
[
-0.36688635,
3.28260323,
-1.53030779
],
[
0.16133065,
0.9620... | [
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,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_1200K_64"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1836/MD_9426921715065869554941836.json | null | {"dihedrals": [82.9, 147.11, 138.82], "hash": "9426921715065869554941836690641107467066988013609547407766171208464507789915209746856785857310428853391977988212987080784970416022277481251236280594654999", "id": "MD_9426921715065869554941836"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1098473574711825899602886 | 10984735747118258996028866494075903807498559143910254558668900481926246961727365257373773327719808943529048209147915972835642739520956968305316159097279236 | 2025-04-17T18:06:06 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.474451 | [
[
1.71514742,
-3.27104698,
0.58643312
],
[
-3.00883375,
-2.75841374,
-0.91311779
],
[
0.00605181,
-1.53480514,
-2.29356987
],
[
-0.79812789,
0.96978178,
-0.84653331
],
[
0.4480243,
-0.88070173,
-5.02637351
],
[
-1.0083662,
1.403... | [] | null | null | null | null | null | null | 6.993367 | 2.909331 | null | CO_9790247465047255818779081 | 9790247465047255818779081060864593887758109566346801030644339314369641746569082816588620428075752013176532606460929253601605906316534229042609021250767012 | 10699077691488099407936817148188762206920487713151346123392734058617653331212585176824105923927431635050333496664194517858355334152787612096058889787661386 | [
[
50,
0,
0
],
[
0,
50,
0
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[
0,
0,
50
]
] | [
[
-2.22269335,
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[
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1.63292574,
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[
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[
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],
[
-0.57075623,
1.56581503,
1.20583773
],
[
-1.19798724,
0.294... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
] | [
6,
6,
6,
1,
6,
8,
7,
7,
1,
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6,
1,
1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_1200K_1897"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7726/MD_1189164857088367868617726.json | null | {"dihedrals": [178.0, 287.58, 347.55], "hash": "11891648570883678686177260130310127886480655748387670497718612154237326202609453887623175772799909298832794282285341339647574029342667868662430776135974792", "id": "MD_1189164857088367868617726"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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