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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8978/MD_4946438558885088122808978.json | null | {"changed": 0, "computed-or-predicted": "computed", "computed_energy-U0-uncompensated": -11510.666106547405, "gen-idx": 3052, "known": "novel stereo-isomer", "relative-atomic-energy": -0.010181164348864513, "rmsd": 0.06506517032545782, "hash": "494643855888508812280897824438806206208375782611543909092539349977816831167... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1014330180481385167688810 | 10143301804813851676888105519595536249037571309480271127862118938508206165369240920044691891543949069932089942934707216131293903813527184305560405777506751 | 2025-04-16T18:54:19 | DS_xzaglubh0trq_0 | 1 | ORCA | DFT | -11,342.320313 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3527097971417806596751029 | 3527097971417806596751029491286831049333140232092334559803300991228888747487478294235535944209275795913305854379381779719874634949080197212320118752362440 | 3483840421479937275266627415309320916780636830277666564080204539058656831793709361034018019459177202213156155622065094767385862369166407985011512868809292 | [
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-1
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[
0.6526756286621094,
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... | [
false,
false,
false
] | C6H6N2O | C6H6N2O | A6B6C2D | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.4,
0.13333333333333333,
0.06666666666666667
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6,
7,
7,
6,
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8,
1,
1,
6,
1,
1,
1
] | 15 | 4 | 0 | [
0,
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"5_gap_relenergy_4.0_-0.2_generated_2452"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7301/MD_1118068865087689837097301.json | null | {"computed-or-predicted": "predicted", "equals": -1, "homo-lumo-gap": 5.000648021697998, "known": "novel isomer", "relative-atomic-energy": -0.055323637227729705, "hash": "1118068865087689837097301860585807480695315707451905629830310826271987569581779848043912473606957138566366491104755454358160563914596572273664144724... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1014307483350729168610660 | 10143074833507291686106601406184284613576825749583390604551006073204638683866735388884713515045844255407449427224575496879971943463373042681512847207136139 | 2025-04-16T15:09:30 | DS_xzaglubh0trq_0 | 1 | ORCA | DFT | -11,510.779297 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9844785358157708220022070 | 9844785358157708220022070893954177682597227792417455470608856959091291570173323288934306786620677111179880714586502258956231641437945409928804539158277592 | 3887857293414531694416236347415814200197168822843274623868007304231438431961871309698455332871157112199334184602114597474177836316743681427775150543245877 | [
[
0,
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0
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[
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0
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[
0,
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0
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[
1.153846263885498,
0,
0
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[
0.15384632349014282,
0.3999999761581421,
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],
[
0.4538465142250061,
0.09999990463256836,
1.200000286102295
],
[
-1.1961536407470703,
0.3999999761581421,
-0.4500000476837158
],
[
-0.9461535811424255,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
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] | [
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"4_comp_relenergy_c7o2h10_-0.1_generated_2621"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6660/MD_1335042531469189562416660.json | null | {"computed-or-predicted": "predicted", "equals": -1, "known": "novel isomer", "relative-atomic-energy": -0.009745645280190729, "hash": "1335042531469189562416660353594921899456412178740435871411666774529087902455219798130355564364562705591113597835160147451825769484286435642867087213001273", "id": "MD_13350425314691895... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1014387887118725880391917 | 10143878871187258803919175196645710207323103633357813718075526779946803296819651760539709193788677897291246740427675759216623459785810411851658496563040254 | 2025-04-16T16:07:38 | DS_xzaglubh0trq_0 | 1 | ORCA | DFT | -11,511.322266 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6151273139859527924832171 | 6151273139859527924832171993432323294792446449250855414869453568160428073358335378428870734735229661708544512785440805950574480862067816855380179481636706 | 5730934606898215837970481037018440235964950099589777825872247175388671707047146579275297673809516765021376242583616816329181394170562047309689728639909097 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
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0
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] | [
[
0.8528425097465515,
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],
[
-0.29715728759765625,
1,
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],
[
-1.5471575260162354,
0.25,
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[
0.1528427004814148,
-1.299999713897705,
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],
[
-1.0971572399139404,
-1.0500001907348633,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
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6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
8,
1,
1,
1,
8,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"4_comp_relenergy_c7o2h10_-0.1_generated_1924"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2604/MD_1002794407753632873742604.json | null | {"computed-or-predicted": "predicted", "equals": -1, "known": "novel isomer", "relative-atomic-energy": -0.038322947911751726, "hash": "10027944077536328737426041951862197206664745876323815876207053538722409232187383501174193478544337360743136362630146402961206265157145540236596251178676110", "id": "MD_1002794407753632... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1014437380393334850128786 | 1014437380393334850128786957126145770782633008308592211570393230243913281520295579292026282820881906716473456489355991604045741828421109881826671313099232 | 2025-04-16T15:46:01 | DS_xzaglubh0trq_0 | 1 | ORCA | DFT | -11,511.749351 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9205660640974058307075005 | 9205660640974058307075005675820554477489547691315526613544159633855161082202593870901626109026322384971567519915000172564394494097845919413964937409177797 | 2916190890560779745140062053712878427217288797005299253870884716103771333382108201658295590532724319780301573798718867454050682675225879538153444805748276 | [
[
0,
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0
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[
0,
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0
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[
0,
0,
0
]
] | [
[
1.27676,
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0.022525
],
[
0.432278,
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],
[
0.520513,
1.298581,
0.357724
],
[
1.044587,
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0.989112
],
[
0.199253,
-1.856929,
-0.107533
],
[
2.321084,
0.220391,
-0.20354
],
[
0.50316... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
1,
1,
8,
1,
6,
1,
6,
1,
1,
1,
1,
1,
8,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"4_comp_relenergy_c7o2h10_-0.1_relaxed_1150"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0359/MD_8623741865803642696750359.json | null | {"changed": 0, "computed-or-predicted": "computed", "computed_energy-U0-uncompensated": -11511.62788547621, "gen-idx": 1465, "known": "novel stereo-isomer", "relative-atomic-energy": -0.06080110797006455, "rmsd": 0.239816000869153, "hash": "8623741865803642696750359910233675144520944868650436224172090900144266176684058... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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