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PO_1002514903197823479641386 | 10025149031978234796413869031455411028077992205539648689277185720029692388590250405366504963602109772843532861934033065254831694274606769645293556427174640 | 2025-04-16T16:44:56 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.00624 | [
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]
] | [
[
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-1.40202797
],
[
-0.34782781,
1.83098098,
-1.37035637
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[
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4.22831262,
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],
[
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2.95525348,
-1.47900557
],
[
1.06032147,
2.09653445,
-1.07563232
],
[
-0.66854899,
0.622... | [
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_1200K_227"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4027/MD_1150230875629110053154027.json | null | {"dihedrals": [150.26, 231.02, 219.26], "hash": "1150230875629110053154027067448186280439622710156110705294888827391521353240743770666710827127684901199397052356989532934773629686405623936326505408388231", "id": "MD_1150230875629110053154027"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4633708166822521010239932 | 4633708166822521010239932373170865465555016093528960957974271053468536452586916096249424672086179616388292432108009960289458213857105761710100575898492745 | 2025-04-16T20:29:58 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,656.396705 | [
[
4.14628034,
0.11939433,
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],
[
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],
[
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[
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[
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[
2.25121508,
-3.15748... | [] | null | null | null | null | null | null | 9.229998 | 3.421036 | null | CO_1320819773980125789177245 | 13208197739801257891772452246603679057894716751602751339227659134314480582572532578928039442371999224322235455109939391353701823799314174996577894355011181 | 11105964811095971309665601413346967118636132280008420695397086090755161666091441533743554740061282935024624279667015794672619092063022842698519291607194330 | [
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50,
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0
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[
0,
50,
0
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[
0,
0,
50
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[
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[
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[
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[
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[
-2.87358909,
3.42479638,
0.37246116
],
[
-2.75910749,
1.6628427... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
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6,
1,
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6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_1200K_1191"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6589/MD_3801327239273132694756589.json | null | {"dihedrals": [183.26, 264.97, 263.0], "hash": "3801327239273132694756589044516825377143374106534729885995486331129382849843279355077361718490892154052345638604912134841746663998830111921508561325389192", "id": "MD_3801327239273132694756589"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1020367444399334931361788 | 10203674443993349313617882013937040437561130143440740429800299908212309833771337689266268407563882857480811788649607755917957182790351129406987699742018586 | 2025-04-16T18:44:03 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,658.24497 | [
[
5.05223457,
5.74805967,
-3.50853264
],
[
-1.23628794,
2.73952301,
1.24998232
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[
7.25119676,
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[
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-3.78550806,
1.33594938
],
[
-1.36083303,
-1.00119104,
1.52810138
],
[
-0.73888471,
-1.67... | [] | null | null | null | null | null | null | 8.418733 | 2.919672 | null | CO_8318026602118235410805858 | 8318026602118235410805858709057227835985908419556556669592492212908621100999858788743728163218364740038812384474297635883066223389026945512688593879581868 | 1919368860470293699863673581733808921116757645278880742137833088662338697452098858908571813145645862872976845923768666495352916491611810652385734690237735 | [
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50,
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[
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50,
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[
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50
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] | [
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[
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[
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[
-1.37509394,
2.65437094,
-2.10963371
],
[
-2.27928823,
0.46471... | [
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,
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6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_1200K_1765"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2407/MD_7199350905110094800412407.json | null | {"dihedrals": [77.25, 106.51, 236.12], "hash": "7199350905110094800412407931046910643969420525966000931219133027166523699993391757210706454270937855752431352560421883572817954809504013237676993792192809", "id": "MD_7199350905110094800412407"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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