property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4900687666841552737668113 | 4900687666841552737668113219208895041385007375010384321846968568952703824893960481616529811067173592813150214457310224038914115902743470233885558810608866 | 2025-04-16T18:56:50 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.043866 | [
[
-1.69499918166506,
-4.09534408884531,
0.270595682741185
],
[
-0.61616692429259,
-0.156201507644922,
0.652225823085625
],
[
0.601490209828677,
0.347073119271124,
-0.0627922051548937
],
[
-0.44899985465463,
-1.30558294548921,
0.674404195379427
],
[
... | [] | null | null | null | null | null | null | 4.440505 | 1.695483 | null | CO_9016792174491119049622676 | 901679217449111904962267635854620540026179076573006006342912128052334205589351562659880018314925987395276542590271434780011676502032511587552007572247241 | 5201567659667294321946941564785469948106573741461069149496499014525957289355414769397597743179230607821198482920271081584207786959947984303287936743789966 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.51117083,
-0.97159748,
0.7388814
],
[
0.24916738,
-0.35259035,
0.25491857
],
[
-0.93480762,
-0.00432889,
0.14435076
],
[
-2.37125077,
0.2793203,
-0.20480747
],
[
-2.83346418,
-0.96693745,
-1.06418675
],
[
-2.56683658,
1.6177... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900138031967792078742452 | 4900138031967792078742452525357086252920535568671773687420751658191653690327073256117012690806265172451177243488276933388311386116441648830128210772237062 | 2025-04-16T17:33:30 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.765998 | [
[
-3.52782117604167,
1.64021320665251,
3.04704696206673
],
[
2.41342611309138,
0.00628326160263185,
-2.04331186935882
],
[
3.24024693442306,
-0.959592650289483,
0.641135188135284
],
[
-0.709405593164275,
0.371747852912901,
-0.342922840603109
],
[
0... | [] | null | null | null | null | null | null | 4.941692 | 1.721927 | null | CO_5805817090375166133257494 | 5805817090375166133257494976991322801981471546917155104345064785266266201121463023385356916572263492877412796957416721586283810507855840126841135651793647 | 3917837841844386289694463877693385505190160890152544380762119078758612469539377873070320634650176293040810418981838713126502290366706536750916618858401739 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.80895768,
-0.7005353,
1.25003224
],
[
1.50399698,
-0.0457683,
0.1959008
],
[
1.5098395,
1.47021716,
-0.05077198
],
[
2.91948105,
1.60415127,
-0.83485188
],
[
2.89907953,
0.78788238,
-2.15191374
],
[
2.64396832,
-0.6543976,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900549449803888357718854 | 4900549449803888357718854141714449896246801583322151228369832880819385706661271292810528135548303839284475039766627598412649686245467818323738077245635821 | 2025-04-16T16:26:23 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.238451 | [
[
0.410720612371351,
2.8769420467204,
0.593130879631327
],
[
-1.63915254905538,
0.526663500248204,
0.57149204464588
],
[
-0.549768331311239,
-2.38409111473607,
1.01409280623389
],
[
1.78916947722621,
2.11632810335727,
-2.76086536264901
],
[
1.65420... | [] | null | null | null | null | null | null | 5.311869 | 1.940011 | null | CO_6681714547559704063044180 | 6681714547559704063044180536359069473472815250608234035357444908616887944627256332549833378621368997417761843776097494709379429239222294273464365763753160 | 8421086283948131914357367104979268639487550655869903001699782274795454649039140323464846892341397285694661105194995669941388087368764642151697979723236395 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.09103969,
0.12340002,
-0.06912703
],
[
1.47797393,
-0.00933525,
-0.00705034
],
[
2.37149361,
1.37255959,
-0.08426524
],
[
3.01284396,
0.74283906,
-1.26995282
],
[
4.15221974,
-0.06570783,
-1.05893946
],
[
3.34996237,
-1.246... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900289168786675461442294 | 4900289168786675461442294595985031006893481197704101364922917321912849452086278195360801689204821687829207123453158705252086881732414377132641930973124770 | 2025-04-16T19:49:36 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.194568 | [
[
-5.36008737061703,
-0.818153622211664,
1.41865569587162
],
[
3.66537206114559,
2.42579231897504,
-0.665351848800008
],
[
-1.06562565977748,
0.77744703519533,
1.6201132570902
],
[
-0.133650657613192,
-1.19846026555502,
0.513451782684903
],
[
-1.87... | [] | null | null | null | null | null | null | 5.604685 | 2.07039 | null | CO_6701578471182023965929405 | 670157847118202396592940518267328464800475572910613071771311012542765302326582716008430763187180253047314274941373636975283351575474777342558630968926654 | 1234184413533673609746499219576637833613702792311807523375589783722568877486769327821982638992275585940094229133454215157755832257673456527329433659569729 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.08025402,
-0.69345576,
0.21845249
],
[
1.29007938,
-0.13198068,
-0.12086822
],
[
2.55730522,
-0.93672967,
-0.56593979
],
[
3.40410466,
0.34724198,
-0.84743979
],
[
4.95880337,
0.12037658,
-0.8622945
],
[
2.59581754,
0.915273... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900046560180473669631780 | 4900046560180473669631780942880669040258694504091554571692340377610632565148272080553394008777190975283900364723512364745265553607003005232759194969915748 | 2025-04-16T20:03:40 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.028651 | [
[
-0.194680879474349,
0.198536495032619,
0.508938716687442
],
[
0.341731365676263,
1.02166571305574,
-5.86763534887812
],
[
1.41894757685676,
-0.89128916403944,
2.90542880392371
],
[
-0.171651291758676,
-1.55184964449067,
-0.275330951638829
],
[
2.... | [] | null | null | null | null | null | null | 5.965713 | 1.966674 | null | CO_1818099840709733503407798 | 1818099840709733503407798280212115578487747254603444746991812638311693125206503568263970468491053677902851980054354898963708273969327887580248124971931404 | 713842349178703454338668662427499870488129361868825147356725135290455358915156682491270479314431569412062859188843697021561787824607738170945376937799464 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.03858506,
0.14577422,
0.17789343
],
[
1.30599592,
-0.57673297,
-0.00461504
],
[
2.09007293,
-0.86575929,
1.00556702
],
[
3.3780609,
-1.09709664,
0.48520128
],
[
3.43170912,
-2.53159315,
-0.27250825
],
[
2.58204678,
-2.457643... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900147350281176111453615 | 4900147350281176111453615369335848852153238938534813585793460634674834627322287953520037439977541667803206816827318969886154977679385846141559744894048872 | 2025-04-16T20:48:59 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.707022 | [
[
0.26447665631729,
3.69366025643867,
-4.645549328148
],
[
-0.980459647621728,
0.749590713014034,
0.867202370980933
],
[
0.944398657207726,
-0.536747109633921,
0.527258435882181
],
[
-2.12848961956046,
0.0327123820438803,
1.45784808040454
],
[
1.80... | [] | null | null | null | null | null | null | 5.940892 | 1.989448 | null | CO_4702911134321141788143527 | 4702911134321141788143527646285363425682473956372823397524555589837841646352316807762546079360086675286228630092403514191588220775903157110406981497335845 | 9763627504168705002187053407810448268282836975435809973376334250102244515303522183767975817514179451868294090657299815202491890982636919784905411421814149 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.98001176,
0.53192685,
0.94476304
],
[
-0.12183833,
-0.13136136,
0.26803307
],
[
-1.2510691,
-0.33082532,
-0.16140109
],
[
-2.58793557,
-0.45174222,
-0.70146879
],
[
-3.19836194,
-1.91437809,
-0.70860934
],
[
-2.60564098,
0.4... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900312470265213323133887 | 4900312470265213323133887139748680651969568542632077932171892600326064623608540308320208408329420557671627471230777556839211548365506123240437307990642558 | 2025-04-16T16:50:04 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.504238 | [
[
0.774072325040525,
1.44832279502405,
-0.12111265897009
],
[
-1.06922840774991,
1.53700364794546,
-0.327012980654214
],
[
1.73140957752935,
0.935896491124973,
-0.661373948878432
],
[
-0.811430208452157,
0.0249000243938495,
-0.73233317999852
],
[
0... | [] | null | null | null | null | null | null | 3.362864 | 1.485427 | null | CO_1134104694790738665198031 | 11341046947907386651980313854222513660438158816744279053218019916946174881070553667824587758862829001482381376664469579032316624693588137602486761371164695 | 4391064299170361089683496848846046099823065142638277044493064948847172309666266427027121359841072576719762114798922776787679416678871771354238550696356416 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.15621734,
-1.78665239,
-0.91489698
],
[
2.20493485,
-0.62031403,
0.02816296
],
[
2.72332856,
-0.66187647,
1.47963582
],
[
2.62237645,
0.85882597,
1.70707035
],
[
3.23800165,
1.54664687,
0.51039173
],
[
2.52442509,
0.82801502... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900195960307713739370510 | 4900195960307713739370510254311305996109388444435528055590947918698359744251015752094889723481448959028710327488567540426022641974502735321168722389228040 | 2025-04-16T15:23:03 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.156349 | [
[
1.18860590599533,
-2.07312157949189,
-0.777029010721046
],
[
-3.1736502433961,
2.47799684796761,
-1.89785736468096
],
[
0.835116614207988,
-1.16676342175971,
1.16663976089441
],
[
1.61651023682726,
-2.33606721911794,
2.66165537288052
],
[
-2.3626... | [] | null | null | null | null | null | null | 4.640958 | 2.347829 | null | CO_6221932087304903257590581 | 6221932087304903257590581331435284279773396978763559625857593829804080189386432852678531733992478837124561523581756970149583544637896872283992411877498183 | 10947561815515725446284410291366024979829218553131066642452203696198522959740740867621734059303311743822130444575660366798214298582165882254430015636536601 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.30304671,
-0.15881312,
0.65625184
],
[
-0.5960453,
0.73740586,
0.244841
],
[
-2.1370596,
0.62470246,
0.36039272
],
[
-2.11508238,
2.13643091,
0.2358588
],
[
-2.00449586,
2.295584,
-1.14296821
],
[
-0.80834703,
1.36190265,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900633608449564485815935 | 490063360844956448581593590021852859021429369909300915237847148944048557157645869445134234472045885643697795030182349024779745197768359512282007899231651 | 2025-04-16T16:07:26 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.707851 | [
[
0.475168286469255,
0.648482621814987,
0.54688761129935
],
[
-0.388136624744575,
-2.27037223169102,
-0.459366863361468
],
[
-0.200829217785923,
0.917483712868797,
2.77660523751593
],
[
0.0299892579230775,
-1.5783917565272,
-1.12897649931865
],
[
-... | [] | null | null | null | null | null | null | 2.931151 | 1.345756 | null | CO_1082463106004466623826892 | 10824631060044666238268927256532398766704771120993011044258727715801296493206772151947671277581325366808767660343597009718104613811602314363375053587979166 | 13349383914991971433234358140397204450472589790023346379023173477014293913149588278721942950143900010048214109732295059845113479874254417073752256112720029 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.05022946,
0.09617071,
0.04087445
],
[
1.46854555,
0.10334898,
0.06172566
],
[
2.30829743,
-1.25939187,
0.35437547
],
[
3.29377217,
-0.07449688,
0.00184612
],
[
4.65750751,
0.51240931,
-0.33537759
],
[
4.12124717,
2.08420276... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900979458968354998013842 | 4900979458968354998013842313311082151465966830656979190368899127233870872445183419809039245425560629185696992562306637979595055662141816118436131882311539 | 2025-04-16T15:43:59 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.509181 | [
[
-1.27927041878703,
-1.08183764401553,
5.4659953085484
],
[
-1.82647907118919,
-2.03391639298756,
1.18691719226413
],
[
-0.478504170399328,
-0.768175449687097,
1.0080274680826
],
[
1.67323358108756,
-1.44690925526246,
0.929813028093199
],
[
-2.625... | [] | null | null | null | null | null | null | 5.716993 | 2.120428 | null | CO_6859650325873404566878908 | 6859650325873404566878908452352123585123016009955346056983102852282137021435487548534835615201753583822453135280610648026363419639686589406833368191560362 | 1089112523603349320664533583878201158180253549579420190387174726117700511879150260855061326450001135672577701645318442152634290268387150384898558360850532 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.66842363,
0.30428778,
0.82030598
],
[
-0.64489845,
0.75801439,
0.85943392
],
[
-1.67624448,
-0.26438456,
0.28400853
],
[
-2.75737751,
0.34610862,
1.26001978
],
[
-3.1567602,
1.57841403,
0.80983135
],
[
-2.2251508,
2.58651033... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900399080587955390519434 | 4900399080587955390519434159461834055575857448343588057045551376743633941230956822280693158962904862698267422375412769860816852957007300345119835117768806 | 2025-04-16T17:08:25 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.928539 | [
[
0.993328189562661,
1.36685412992217,
0.991579626702455
],
[
0.0678798602703242,
-1.03079636522816,
-0.361404554996271
],
[
-2.19743511629002,
1.07891358848214,
-0.217563185554625
],
[
-4.42669391987923,
-0.460032546635365,
0.699257771712701
],
[
... | [] | null | null | null | null | null | null | 4.505132 | 1.953376 | null | CO_6763133459598406124191615 | 6763133459598406124191615943809528819785206813967113610131404772812155361745459855463792724601805711364987924973895653116232747523324262930422523254593198 | 7842994863259311527404276626928836508054274935754678996030305029509514978689914188491351465113961295298244346939206238959095024887388832233937230837956147 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.70870544,
1.12114247,
-0.24805684
],
[
1.67895873,
0.12354594,
0.06244871
],
[
0.58265731,
-0.37072317,
-0.86486721
],
[
0.43191034,
-1.27581495,
0.35566056
],
[
0.5273216,
0.05298298,
1.21460363
],
[
1.07066238,
0.00021814,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900051278222225848657460 | 4900051278222225848657460587252046231999852693740753091418664952248361053833328348908203615925565681438822506497078279476137338165691273883866175061016632 | 2025-04-16T15:43:17 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.128836 | [
[
1.32194892904049,
0.921585889595371,
-2.99290900115181
],
[
-2.07738247618609,
-0.204998035507621,
-0.968205219389688
],
[
-0.549793994120638,
-0.103708982710277,
1.46487489358687
],
[
0.169141385727376,
0.369793755896505,
0.126335356667667
],
[
... | [] | null | null | null | null | null | null | 3.399173 | 1.381228 | null | CO_7530866296315084605717795 | 7530866296315084605717795623805451065502933574162269549521383475770415336944405546440139099358567237289816375765957731514870940906759712140078050075467256 | 4533948085596796678982685346927811439101871012014338447590361882260931430731467134469562226140950172801047185018977031359576536967006086588156823933413245 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.176033,
2.09670886,
-0.00361603
],
[
0.21497519,
1.86200838,
0.5917296
],
[
0.39111382,
1.97540805,
1.99002829
],
[
1.50756074,
1.03041286,
1.8271692
],
[
2.61601522,
1.89376316,
1.2482853
],
[
1.60272878,
2.00336106,
0... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900212733300531827070853 | 4900212733300531827070853116231234939807851204862012607453166652980609967665345257374277905380595044742117666493290384733392879885405532104902920808335513 | 2025-04-16T15:44:29 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.718612 | [
[
-0.657664985180369,
-0.279556895114904,
-0.65817308113638
],
[
-0.328481147846971,
0.973158095996128,
-2.01171699664382
],
[
1.57930333374959,
-0.780881105333654,
1.4229949486665
],
[
0.408535345566187,
-2.24480341767535,
0.481311646805715
],
[
-... | [] | null | null | null | null | null | null | 2.98795 | 1.468064 | null | CO_2371375950224081090406546 | 237137595022408109040654667570172599933551009458506500769872795282229917373018118258860422531483067787005513361769147505680514294996707642016637446948889 | 1623021306874350395415478628358138692123070603278770675718676470062541792366869918967318260739854241544983102002279056701296260801185370812708348536183641 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0950209,
-0.08270658,
-0.02223248
],
[
1.59162514,
0.14777723,
0.21463533
],
[
1.89545708,
1.70535829,
-0.05637048
],
[
2.95065016,
1.3445897,
-1.10931731
],
[
3.95026073,
0.13905007,
-0.62470549
],
[
4.30529997,
-0.05956865... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900046433217194774868194 | 4900046433217194774868194128992334916833276601398407314552847091563174034867183611585252541124368861886655913074799849340587859325733708870948729867579752 | 2025-04-16T22:04:30 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.620068 | [
[
-0.796884187714363,
0.110944614868693,
-0.88652320012576
],
[
0.992454840255536,
0.542960339824943,
0.555702255563608
],
[
-1.17601845834502,
0.317018815447109,
0.290569220568168
],
[
0.218112876022741,
-2.84404779988933,
0.492470005804203
],
[
0... | [] | null | null | null | null | null | null | 2.8946 | 1.362721 | null | CO_1901809533412529372398622 | 1901809533412529372398622766193249932333388355333486359472684231023253733347719142319875887328207808324419981196249385916613042064225801241891239558263950 | 10238417416819289997083243354819048265005431106067944994817158231512636936861469398686559193569512205039217910979110851644077822300408807079264932834559962 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.83232761,
-2.47842645,
0.08162092
],
[
3.01693655,
-1.22968571,
0.20685939
],
[
2.54556113,
-0.63008238,
-0.99865526
],
[
1.57415447,
0.26184886,
-0.13229435
],
[
0.05134345,
0.2281986,
-0.45848832
],
[
2.38946298,
1.5189909... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900308830524659653902963 | 4900308830524659653902963031591816375463287338272675798199471044305402180911773952085697042192163664499694089178113703765907179512991403316206970870024946 | 2025-04-16T15:44:13 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,501.96221 | [
[
0.034830632699147,
-0.792758226032643,
0.525267687465656
],
[
1.61247937941502,
0.471745874246764,
0.590843160987828
],
[
-0.898463158865162,
0.295453720206131,
2.33092672771782
],
[
3.208924265018,
0.52151648586261,
-1.79564111031841
],
[
-1.696... | [] | null | null | null | null | null | null | 3.992619 | 1.750225 | null | CO_7158468030917327164481834 | 7158468030917327164481834858719684188955388810253869553222245747223101962408657240642164687483432892441424097872224957808006249450493668848646032351347311 | 7893638950873174148234798971689872042549503860884601120795096657318277606340823196682168786376792359010999725739114097516087536363577034756487756549198081 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.11150068,
-0.67740357,
-0.25274976
],
[
1.26679317,
-0.09234824,
-0.08269774
],
[
1.73292978,
1.14738179,
-0.92279532
],
[
3.06536101,
0.76108678,
-0.34162073
],
[
4.31399897,
0.52841203,
-1.2860882
],
[
3.47929158,
-0.6406... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900128897102424963954101 | 4900128897102424963954101824119733615764322489679757420740808541912951187566093328318788783493097522091414924245145295522597277299685031482347998181511558 | 2025-04-16T21:30:02 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.356741 | [
[
1.26710517942634,
0.962929358536944,
0.0710254780688303
],
[
-1.94714464464561,
-0.715614743164584,
2.99916699993697
],
[
-0.212217189866284,
0.742501174664557,
-0.53365972378616
],
[
0.186909451354365,
4.80619750678924,
0.0375196926304586
],
[
2... | [] | null | null | null | null | null | null | 4.809977 | 1.82975 | null | CO_1789605290596708039547100 | 1789605290596708039547100975487790387091777599341573549538207224262005578816865608632902899444224880673341876358627316815845189047868135502203994116266586 | 12638415276954811086387268107335018986119631620872348471182603584674057618808684496833683092125475847453873406601460443040257888522563342019188731782701492 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.03697259,
-0.13564967,
-0.10317564
],
[
1.55155058,
0.05632359,
-0.04517886
],
[
2.23385014,
1.3398538,
0.47049912
],
[
3.34870392,
0.32472378,
1.04970043
],
[
4.04718614,
-0.5208884,
0.03700844
],
[
3.46692431,
-0.38585335... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4900803877504267007662018 | 4900803877504267007662018296034685829497682631445840875964661459516743673170151753018806975460366450633586898979355703035930255285637137202796901985744900 | 2025-04-16T16:23:41 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,505.006884 | [
[
0.821884417587612,
-2.03371431244756,
-0.709154876173327
],
[
-0.414610215896759,
0.96295563971782,
0.275545518414353
],
[
-0.971151072972582,
1.40470694659443,
0.0168004119474085
],
[
0.244866656619666,
-1.75581571989672,
0.638145800526884
],
[
... | [] | null | null | null | null | null | null | 2.944325 | 1.445951 | null | CO_1335136770405256059166122 | 13351367704052560591661226947567943175637762607917032035861053893586163106210028563384017732878832639377390179011815774456903147580864369768998413699452970 | 1024450398852666340774586555736079955249653328620022854844790476657684491723013083869392935092775380154592928171994980238274831945949107574076243654959276 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.17962007,
-1.79578058,
-0.08238435
],
[
-2.00140339,
-0.94965238,
0.57946864
],
[
-1.68375539,
0.39989737,
-0.14790143
],
[
-0.91886287,
-0.2664211,
-1.24977835
],
[
-0.50450731,
-1.17724141,
0.12144079
],
[
0.07196043,
-2.... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898400522156428161297635 | 4898400522156428161297635699017719100126752493138252218591270286097086439254366415459881120969957124054936348247132005030438611519023135862445245114623252 | 2025-04-16T15:40:09 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.186892 | [
[
-0.864502816832313,
-1.9738862977983,
-0.859174065581743
],
[
-0.348087718242907,
1.58820458441459,
-0.795202785182304
],
[
0.276225484998167,
0.878823377986192,
-1.69594371411527
],
[
0.327592480427899,
-0.253603442336753,
-0.36955790971793
],
[
... | [] | null | null | null | null | null | null | 2.947694 | 1.398371 | null | CO_1110212825017386295452701 | 11102128250173862954527014881490646378223591538817476916515447436500422452294696135035204621640408601885435751764183093569977299371177262220173025629687066 | 615564765959101325043012963090642313662012295366365245761564510854238761070833295342323095989844309999045674048898061092805238729874191380586412969690758 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8799964,
0.90078566,
0.21401485
],
[
-0.25596787,
0.9851173,
1.0537502
],
[
-1.75832807,
0.74893393,
0.53905333
],
[
-1.99692192,
1.6498515,
1.8240346
],
[
-0.7062628,
2.43968531,
1.47680671
],
[
-2.96190829,
2.25215155,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898794524898417975188527 | 4898794524898417975188527834378980184528390318047140999336804652887770083050926846582068522036903872442321037260268885395268796489716328005587397081340523 | 2025-04-16T19:56:48 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.358202 | [
[
-0.850621316422121,
-1.31152027498036,
0.0691556676087985
],
[
0.642672525764674,
0.0225629905575365,
1.84743290802522
],
[
-0.710101495780502,
-2.02926912802568,
-1.81014502010615
],
[
-1.00255270311456,
-0.0451628025423262,
0.828719166818486
],
[
... | [] | null | null | null | null | null | null | 2.810481 | 1.514123 | null | CO_6766691810351973457093311 | 6766691810351973457093311244891332675072788116479879534210836493396419576320983304653672211803465550869824149111626480135105480358851749112832431949368210 | 3997920166016284388205714726394099082077338583968254912110872377127424577480632682260940034465808364352708078749447685037076569170001620814133231451794759 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.46029304,
-0.64112968,
-0.37576171
],
[
1.06259186,
0.21488074,
0.67011915
],
[
1.12900458,
-0.33648162,
2.29424442
],
[
2.58621591,
0.18133419,
2.32811309
],
[
3.59172106,
-0.63670554,
2.96101987
],
[
2.48858594,
1.71934007... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898257878640943879414266 | 4898257878640943879414266290982456718222559116958745595209852184959877675926718561317503877315134050660167275435394660977414789030202264425579209388477410 | 2025-04-16T21:51:46 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.704999 | [
[
0.596196352502781,
0.259495383043476,
-0.183621736726843
],
[
-0.0172788460269492,
-0.227190582272602,
0.903417574506908
],
[
4.83060152213793,
-0.104569561339646,
-0.459873700720166
],
[
-1.06631574389185,
0.982019683830864,
1.88720401037418
],
[
... | [] | null | null | null | null | null | null | 4.853569 | 1.461207 | null | CO_1014776421123030150081667 | 10147764211230301500816676177926695107222337900313347232020021937763247477155532560446443240715118520308442849730183205596197274475077348687955150666956089 | 7707049265292351825506885472699815039257100051249987312468384141972542214892752586436219929496694394671971749675519227483845487777079436645080892983211680 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.49732103,
2.43697471,
1.52379695
],
[
1.81903437,
0.97329274,
1.60567366
],
[
1.53543698,
0.11304627,
2.89347074
],
[
2.11643211,
-1.22247719,
2.10429025
],
[
0.95987154,
-1.44088953,
1.22302951
],
[
1.48897458,
-0.2455067,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898170887340723308821817 | 4898170887340723308821817817286171352938731173462462160739275135459239945535962738230473788835471540610520546636705210022163947666877479085373095373965660 | 2025-04-16T15:44:31 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.938108 | [
[
2.78514934248664,
-1.56125795057133,
-1.30777612284572
],
[
-0.737042620460702,
2.95278051584076,
1.37788112184367
],
[
0.80658786302122,
-1.0920511480611,
-0.8124369155947
],
[
-0.568053310685194,
0.451964304662064,
-0.0676622945561104
],
[
-0.6... | [] | null | null | null | null | null | null | 3.450342 | 1.413063 | null | CO_1206128040715729997702429 | 12061280407157299977024299618788556237676462667887574231853492995613663467959982415959691479222987242358039270832539489786533344200225357176138251746214553 | 3233333818142228537798993869350050248642308652768233221907616896598316522759175761709303243434085079346526679186951871998519431616040960584536104769997304 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.13539149,
2.3135627,
0.05165273
],
[
0.1850906,
1.79579571,
0.64965115
],
[
0.40269982,
1.96918245,
2.08908674
],
[
1.57248061,
1.02135827,
1.85862389
],
[
2.66344087,
1.92163533,
1.13922953
],
[
1.67931719,
1.86450357,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898635830486221006340988 | 489863583048622100634098808475174851985452283426201611860717730776248472303121421135051383136548665582799547318429805478451678087766549849507549249393547 | 2025-04-16T15:45:08 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.787295 | [
[
0.235871993757443,
1.19620654602809,
-0.87814393475657
],
[
-1.34487845059315,
-0.139298709315612,
1.21235741251463
],
[
-0.554547977983516,
-1.79794704810289,
1.21797170658011
],
[
-1.89652695473691,
-2.08830060562239,
-0.686069225491167
],
[
-0... | [] | null | null | null | null | null | null | 3.908883 | 1.783044 | null | CO_4641221082062151345467800 | 4641221082062151345467800168069022928843617808456922808232349037892930336919445851963787801599963966002953960511521644325356350529211855975721149672569114 | 1604107941973251187070912628230360774362848822280134851806987843714414996583998252474573715960516823580543384004815851876770265500757384688353464130713039 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.75684057,
-0.62632023,
1.35076963
],
[
1.55924593,
-0.10314643,
0.1190949
],
[
1.54634876,
1.48978133,
-0.12081395
],
[
2.96205768,
1.65373062,
-0.71058219
],
[
2.89485244,
0.85489399,
-2.03532828
],
[
2.56955629,
-0.5917481... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898074529447011817812749 | 4898074529447011817812749978449917079315837005998293059157005867023859035916021067654270602465331980915854599423798678133483317476279271535564740066861062 | 2025-04-16T20:31:48 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.433728 | [
[
-0.0109353130391536,
-0.793601599335636,
1.61638252510699
],
[
-0.0675180118554387,
-0.763830878892745,
-0.0205879466520346
],
[
-0.143077801801269,
1.47132732292314,
-0.431124198225781
],
[
-0.40910347424815,
-0.545508616168892,
-0.534347914450624
],
... | [] | null | null | null | null | null | null | 4.925901 | 1.871326 | null | CO_5111400909686742514069326 | 5111400909686742514069326000565685520579325316381640999070388637529361914942632345122110890700569755934086931895569817965164050630895388985263864856215431 | 3398944329188311944750461516013683424345282813528511915594650211632347301846383801789204303125943488361346474046394868349146399757097667658615469787753448 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.09293712,
-0.1868926,
0.18799421
],
[
1.51275219,
0.06112655,
-0.1080864
],
[
2.12107532,
1.41399555,
-0.26963342
],
[
3.10517586,
0.89481987,
-1.32200912
],
[
4.08774232,
-0.01061536,
-0.82951457
],
[
3.31031225,
-1.2338707... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898549926747312794829171 | 4898549926747312794829171957262598502501776080711068305889541486536949208159776912567443149540931690093136690638508407138413234624477032463595472390074500 | 2025-04-17T17:56:16 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.88751 | [
[
-1.24347593676058,
0.547628267562216,
0.257622126923865
],
[
2.56432957039906,
-2.25056052917828,
-0.0824722147223479
],
[
0.372916801582172,
-3.0041980586981,
1.61161490509663
],
[
-2.46810743946769,
1.5481716046727,
-1.6997977317447
],
[
0.0375... | [] | null | null | null | null | null | null | 4.260326 | 2.303198 | null | CO_1132832770983515157842770 | 1132832770983515157842770886174346846988209976298732760047381017118060279659394653617108868519282009336453747546720031442730756966204800743711611877606149 | 10231216162697125816857994665009919093534998550732527221720472176974841003620846067344066174686390632569631402096838547142811645962952044543611598952598411 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.31918079,
0.26566405,
0.29071905
],
[
-0.66261575,
1.0276758,
1.13241138
],
[
-1.6013778,
-0.00246417,
1.88247656
],
[
-2.82880979,
0.63802091,
1.43340686
],
[
-2.61250932,
2.14571984,
1.75828107
],
[
-2.02293506,
2.68589576... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898497220184149707550199 | 4898497220184149707550199370001747154077590751248979674546412360527404224575320988234622723517764039573360431375606267296295115834932690703432843963374732 | 2025-04-16T16:41:55 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.934717 | [
[
-1.23986477502611,
1.97645024003959,
1.65090188331686
],
[
1.33027295141521,
-1.58026642102456,
-1.87527407122965
],
[
-0.038090167479831,
2.97042344986062,
3.82667890233349
],
[
-1.7683024987305,
0.792514834090706,
-1.95353881640132
],
[
1.11318... | [] | null | null | null | null | null | null | 5.580383 | 2.165974 | null | CO_2238232046404823120644137 | 2238232046404823120644137977339042505401427077116902392467034382297843530952895346110913751254201637398650967168072705512442917670278442738297914123912467 | 7561702553690815934401110083054362283718086993481755957153732392071966923721835348809487862274403267326631553789056457839517680116005772554476096737614507 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.12820711,
-0.17126024,
-0.36828394
],
[
1.52510677,
0.05560867,
0.07220163
],
[
2.3468815,
-1.01397221,
0.83379753
],
[
3.67072884,
-0.12278733,
1.23858176
],
[
3.07501181,
1.30275601,
1.36338289
],
[
2.11615225,
1.35801981,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898372150516938186442270 | 4898372150516938186442270271756184435105321365660462542687569125037150022341468359686108740079452737508553613200484798217365099409582902293406189493511999 | 2025-04-16T15:45:08 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.828939 | [
[
0.0671034597429559,
1.75764704787656,
-3.43748271783751
],
[
3.6163503446062,
0.243022192594745,
1.01947390207559
],
[
0.397770013516981,
1.60532682164483,
-1.34111639496508
],
[
-1.28602877895709,
0.961606125630264,
1.89898210517095
],
[
-0.5681... | [] | null | null | null | null | null | null | 3.861362 | 1.818496 | null | CO_6879334045622556683329175 | 6879334045622556683329175763700121969973352466354182311540298217845894611008854998511077419083025445206284809274789045435441759782520869132207876965682582 | 5278585857838870285869089278461202645821908987048006637636982868135290646187691105400971318140319355324051079737804644994726752653189424435622745490285771 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.20506326,
-0.56884115,
-0.44064951
],
[
1.53838025,
-0.15133616,
0.01672327
],
[
2.2094685,
-0.72874484,
1.34414659
],
[
3.77416782,
-0.89912501,
1.1925559
],
[
4.45011824,
0.32428972,
0.82522712
],
[
3.98903715,
0.66198324,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898823530199918872613753 | 489882353019991887261375395481932794041367838635422389811339961506350138576837367600843569519850051389607612053768808692825568190220054546031532392911421 | 2025-04-16T21:17:22 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.868642 | [
[
-0.740842638253221,
0.251434240616814,
-0.28350834408578
],
[
0.270274806446346,
-1.55557130114962,
1.58567605852725
],
[
1.04005481943771,
0.139553244081858,
1.53654619672838
],
[
-0.739403513469245,
0.55917494350876,
-1.36704609712047
],
[
-0.1... | [] | null | null | null | null | null | null | 3.669265 | 1.556684 | null | CO_1088694622455480774269862 | 10886946224554807742698628488864106186616790637842891047169581864558227353188698467640047419850152570938403021524769339707086835323299447185884404057353605 | 12034012027209251704432917803304332343548633991895366286230729842098767149153954278892040507407644176773952453349589421068236070226660367218035726212470833 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1620903,
0.07134786,
0.26198765
],
[
-0.81183526,
0.77084713,
1.04586242
],
[
-1.63065353,
1.75609701,
0.20826303
],
[
-2.60081267,
2.26727095,
1.28656997
],
[
-1.9155417,
3.12537631,
2.20452355
],
[
-1.47023253,
1.99131437,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898677465487401417083009 | 4898677465487401417083009748007538455717355219372689626380576220542790582768468990504562006810941584941290343346506413154090124532981961288715571250699558 | 2025-04-16T16:49:30 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.765159 | [
[
1.45104368967531,
0.985985670615254,
-1.25176763908595
],
[
-1.12593434582267,
-1.1101035377181,
1.62743342506149
],
[
0.190703659961474,
1.25553286026096,
-0.132241085565069
],
[
-2.74299732476691,
0.38255415724455,
1.96590357819003
],
[
0.15013... | [] | null | null | null | null | null | null | 3.396345 | 1.796627 | null | CO_9009652865717015488156288 | 900965286571701548815628881572657886802059959002306079682469857940041397835889816982982917438395823861403238531365084589108615281574618364203201004659614 | 9231288618458583016973691630330377317518603117054792422030681308198721549299251458690015108798798769349566312426047594709778168471082775410668645852801047 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.02298857,
-0.17921746,
-0.45367789
],
[
1.52688934,
-0.09682232,
-0.24186717
],
[
2.25549817,
-1.3917952,
0.34628643
],
[
3.55301436,
-0.68793756,
0.93232695
],
[
4.51750643,
-0.25353228,
0.0318881
],
[
3.66157712,
0.965857... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898167728609974595727685 | 4898167728609974595727685569609568391059099282376122081860057115754276817479368286195708393814120128952365603802901809495425619330886622556219771029497443 | 2025-04-16T20:58:52 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.739408 | [
[
1.10840442652661,
0.726822002443578,
3.32881076236378
],
[
-0.374851391344425,
-1.87853837038201,
-0.673126450198099
],
[
2.53624993289969,
-1.45392666873043,
-0.405795664195472
],
[
-1.66373263048325,
-0.520623184775981,
-1.03671566966751
],
[
0... | [] | null | null | null | null | null | null | 3.89708 | 1.622356 | null | CO_4364446828269137172406400 | 4364446828269137172406400809608401066219074942700657923294649223704700580110971756255006941064127503227758256352997586407608188793085291099678627234294795 | 11411418897752878162359401621511063121492051155756747162992618506871433605518817226160039889155359365427938542564069732722501293592429361803052190978976416 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.02039784,
-0.35572541,
-0.12334706
],
[
1.46843151,
0.15960198,
0.02471452
],
[
1.88702539,
0.60678392,
1.42778605
],
[
3.43824498,
0.38655275,
1.31113751
],
[
3.98944421,
0.59677043,
-0.10068281
],
[
3.1425864,
1.22637412,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898633126302530928293099 | 4898633126302530928293099799535985647155360626448127059085324652541219969803054153730123633607565522389223364747117614906489403246308652785115820025779030 | 2025-04-16T17:11:15 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,505.097907 | [
[
0.117257752157545,
1.26092852788836,
0.935093931580498
],
[
0.70826652748211,
0.86033099647961,
-3.2421149745123
],
[
-0.193828475935671,
-1.67071235052787,
0.520898225849413
],
[
-0.785505463186042,
-0.389776838384751,
1.07295333877651
],
[
0.27... | [] | null | null | null | null | null | null | 5.21134 | 1.638325 | null | CO_2776460619781070565113229 | 2776460619781070565113229921363855872433188896803723032527057880705196172190498503244193256707518742617134493030175612029782471077129010214604686101173569 | 12937387438439578378440885182138732373976038472754566375006157699930559314251027547546241326018960903474480747442264613494277804567187964846444398138250399 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.08061723,
-1.81389277,
0.3907717
],
[
-1.90676868,
-0.87049427,
0.67182498
],
[
-1.71335464,
0.47719617,
-0.2917507
],
[
-0.89190542,
-0.35416273,
-1.36410988
],
[
-0.42552329,
-1.09113559,
-0.07922341
],
[
0.23934874,
-2.5... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898261060174005479305281 | 4898261060174005479305281090146632479716977766716513119844889549956646276314027182967517535566136130368761545861501404537596912775019496646571833140385141 | 2025-04-16T21:30:02 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.902766 | [
[
-2.31845953566728,
0.374623363753827,
0.563108549465908
],
[
0.868311095127387,
0.0886632009512689,
2.68382851859667
],
[
-0.333488135438139,
-1.8188642837919,
0.750489099525236
],
[
-1.6349073683391,
0.684594699449515,
-0.713443106387155
],
[
0.... | [] | null | null | null | null | null | null | 2.822191 | 1.484263 | null | CO_6937296460084817695026766 | 6937296460084817695026766197890559782066948436169652350808720602062517981695229082784462516231895852984038402708992415379917208752497434324339518494437992 | 11903127090378329832641372453116192303831137434814717981640379810312116858799163054139755370103244709137138568775778096081915355861993874100916915516882536 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.67879217,
-0.04020101,
0.54892804
],
[
-0.69788009,
0.523612,
0.61105267
],
[
-1.28542662,
-0.03281804,
1.96069794
],
[
-2.57523431,
-0.42338836,
1.18801651
],
[
-3.74679916,
0.63533464,
0.91166465
],
[
-2.95659548,
1.219564... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898149650604553479929987 | 4898149650604553479929987072831431523764020635573653471373442686851178038451582537239339218893435990749100141927293743025838528103991381045443908017963795 | 2025-04-16T21:23:51 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.798553 | [
[
0.00189293484320496,
-0.205558916398979,
0.126312750785751
],
[
-1.10110711925879,
-0.806821118004815,
1.26705181335502
],
[
-2.2929477677579,
-1.7808383467187,
-1.32998318172311
],
[
1.40934983759258,
0.777431030748924,
0.868006239680659
],
[
0.... | [] | null | null | null | null | null | null | 3.193407 | 1.492724 | null | CO_1168035372216617789456064 | 11680353722166177894560649971579232747834944140272666464035757584857720231297109723304372158221099014102455476691604163396567405188646083255575249545944101 | 1937602352683779782181121311372930153156385279776047149500276790975924437588633084758723198673470196774049641075097611758095866614920083790816459789385796 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.08861383,
2.1276891,
4.73968074
],
[
-4.29211172,
1.93378381,
3.3180105
],
[
-5.23152657,
0.84508701,
2.8571521
],
[
-4.41785789,
0.55061332,
1.56001749
],
[
-4.44310288,
1.69984097,
0.50055272
],
[
-3.70459434,
2.74874451,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898192382364135535362597 | 4898192382364135535362597544446877853004285986747656376392239252448300710883919047895398248290376309533890722922325638817689420327607213877814297969992782 | 2025-04-16T17:43:54 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.75673 | [
[
-1.94421891047428,
-2.35148597002192,
-0.336087002266537
],
[
-0.62299431383228,
0.252258546280345,
0.926771299474005
],
[
0.39729543243054,
-1.14887738208856,
-1.28013651796784
],
[
2.22714034519749,
-2.77819394830434,
-1.0185991371911
],
[
-1.0... | [] | null | null | null | null | null | null | 3.70352 | 1.876827 | null | CO_5488727885843266023032644 | 5488727885843266023032644505085060045719985019522976694026042839326178882110431425536133283541124271759582207288173075334569954815025613521284759789084061 | 1844743184178690528279348153444005250369507494239228983964833421950068963875798128169367840474735699637586776741792425062354420619464410376970838851200124 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.63609799,
0.22150513,
-0.09278637
],
[
0.17327241,
0.00252892,
-0.05912195
],
[
-1.03936675,
-0.10496713,
0.11933457
],
[
-2.49657872,
-0.44037379,
0.28828661
],
[
-3.03746082,
0.62092929,
0.90563345
],
[
-3.38299265,
-0.813... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898947660332359128222004 | 4898947660332359128222004538725112410124413158037028830085419619179343086726141809511545304038205994518788162638153092720348317343543975212468545932438675 | 2025-04-16T15:09:29 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.378851 | [
[
-1.03071545672771,
-4.85157258102783,
-2.16258539045354
],
[
0.521214761252695,
1.38936961431168,
-0.402526014003033
],
[
2.16790347707186,
-1.24641978556078,
0.698345354591364
],
[
-1.50346419071417,
0.231337478116582,
-0.801409455216477
],
[
-0... | [] | null | null | null | null | null | null | 5.410814 | 1.825082 | null | CO_3363665182856688285271532 | 3363665182856688285271532570238504962149071863152507158425861154435838765173204114369909133147037748392192860335369283173607734174587148259286494769088220 | 8296637389063430415151220535309559933082186373944273483776854058318010257583859962092151194784723895582207667368438736999786590821262766498987267873833383 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.286081,
0.42427714,
0.38098937
],
[
-0.05187689,
-0.25294142,
0.12834224
],
[
-1.2326107,
-0.37646328,
-0.18610496
],
[
-2.64724469,
-0.33315706,
-0.18283469
],
[
-3.09055708,
-0.10765428,
1.21334899
],
[
-2.82215666,
0.9075... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898220645387711312349292 | 4898220645387711312349292634452464592024408816942224442583188787966281262662834489101234876303849649762400156627985407758790527165937588702141542476475572 | 2025-04-16T15:44:09 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.729097 | [
[
-2.61341948757253,
0.348468304664752,
1.42196613610432
],
[
-1.24387835139144,
-0.882130676863468,
-0.539825968168854
],
[
0.226004495803091,
1.20570788881258,
2.24688051342499
],
[
1.05542283833273,
-0.139303441043846,
-2.19041247234389
],
[
1.9... | [] | null | null | null | null | null | null | 3.943408 | 1.89375 | null | CO_1310974212967158249033250 | 13109742129671582490332508246826072490073173850325806608323158736612919353287814400066820284202104314131463817993649984369259458131499246538944714177335112 | 2855231534223842040962341581008670984157658961025237253184692454967232938419971628834775570237479663992648231767822089212057199302227971066042782938473468 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.81455736,
-0.55681192,
1.28024641
],
[
1.57721402,
-0.08428528,
0.13868036
],
[
1.56162926,
1.40269879,
-0.07581815
],
[
2.87417829,
1.63381721,
-0.71468965
],
[
2.85917768,
0.77729172,
-2.10076568
],
[
2.61799185,
-0.604604... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898200601461676179270351 | 4898200601461676179270351011530583842203175746792061213001103387862781400325385751598262541184083801642530564504991007675925025577214025654976686593645859 | 2025-04-16T20:07:31 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.466469 | [
[
-0.553454938590788,
1.40809228929608,
1.09550191278127
],
[
-1.26816391984684,
0.820644675938288,
-0.216892396314416
],
[
-0.450565254491273,
-2.93573387350401,
1.27503553273775
],
[
0.974711626916011,
0.190886890350279,
0.422161275235806
],
[
-0... | [] | null | null | null | null | null | null | 3.232222 | 1.385472 | null | CO_1089217620083737645837067 | 10892176200837376458370672572565501262363886669928962635952302883910584265691544178531222179003422338029395677695864931577633082845958800624824687862230965 | 7356119613834565315363403811111502065576190278296122442183900582116866840231143118997403009218672711520196108322136115689646487134850653247665273960799221 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.11350635,
-0.18616829,
0.20188172
],
[
-0.72823087,
0.70509214,
1.04101783
],
[
-1.61492288,
1.85078346,
0.22216136
],
[
-2.69572767,
2.29859677,
1.26703693
],
[
-2.00001487,
3.28645063,
2.28411031
],
[
-1.55904854,
2.036878... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898817415743876338148694 | 4898817415743876338148694928348628776499477698292365735276187643106646661391279145948700621538369733927843629269101896118413672758292273980093111830854785 | 2025-04-16T20:10:41 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.272379 | [
[
0.391365948300793,
1.47713259059984,
1.8746464910836
],
[
-0.120897104810524,
-0.245653294054669,
3.39313183277147
],
[
-0.815625789732579,
-1.38608306552999,
0.9772806120846
],
[
-0.426330534025542,
0.609487054117535,
-3.09389030540102
],
[
-0.0... | [] | null | null | null | null | null | null | 3.579476 | 2.083857 | null | CO_4571909117394386219593002 | 4571909117394386219593002526372667103381337216698417007227709716894058241292043720617850852179908616229268424494482470772866115685627071473890333813590540 | 3090942752959230718834756941199139596798076184698946792314587527470328392948158551846841037552109901942618130372984135129759321098500141278074341137358748 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.91039336,
-1.61185553,
1.43424288
],
[
-1.79004153,
-0.4784119,
1.18237408
],
[
-1.95872971,
0.49632931,
-0.0891141
],
[
-1.66435492,
-0.84281443,
-0.81185852
],
[
-0.6751845,
-1.1460295,
0.31637694
],
[
-0.1354933,
-2.3939... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898825512389309405507114 | 4898825512389309405507114549496494599735360575548902613806522732282456546112856395712949599527668735562209998250334230328931738424108083960352170425669213 | 2025-04-16T21:17:28 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.323873 | [
[
-1.69701287921518,
-2.34390842126644,
2.50217958693516
],
[
2.29427114552022,
-0.657398549408356,
0.174666441037498
],
[
-0.854646038898327,
-0.331901416410136,
-1.01689254387891
],
[
2.98099135943163,
0.224993584784815,
0.368399353939768
],
[
0.... | [] | null | null | null | null | null | null | 3.825528 | 2.069175 | null | CO_1328972786358871243189220 | 1328972786358871243189220165461788136423475679192256531424221125884298169115996467791155624149020259421148261676052126119703753545570200862529778655620874 | 326232824657373693689411546748029880686790594333487837175870624990769943991970414940083633620351243807309411782765071784589630914849723114391432139887849 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.32958265,
-0.50878061,
-0.92509248
],
[
1.56030216,
-0.09051459,
-0.23428712
],
[
2.49855562,
0.87503289,
-1.01549639
],
[
3.45919405,
1.06814656,
0.12679459
],
[
2.70478953,
0.93440189,
1.45405558
],
[
1.40930157,
0.6405744... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898967820354897352935730 | 4898967820354897352935730618292749979035895020343939741878872227374773544839207894405387318894042672211328968179290689589398932064114270731362125960672544 | 2025-04-16T17:52:48 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.517799 | [
[
-2.54536867411416,
-2.47829856643626,
-1.95874997288598
],
[
0.889237085368645,
0.346240438217516,
0.126001373815042
],
[
0.800895015833734,
3.14686065055582,
1.36594111359554
],
[
0.915518405794937,
1.08269093827279,
-1.14868667127623
],
[
-2.61... | [] | null | null | null | null | null | null | 4.056793 | 1.830982 | null | CO_2975313823205139894808783 | 2975313823205139894808783740533184488783680807366228520822342846678425664298933349446566229140865505567556662096485503300897646653555431739326567805143390 | 10073210196039108150391281173387249001603780464620106919129329147471033671878163818561398456333951185135828808883777403452973595388485405267599088115510860 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.06034884,
-0.35344821,
0.30020895
],
[
1.41212964,
0.0656563,
-0.10879126
],
[
2.04756897,
0.37755502,
-1.47891974
],
[
3.42367432,
-0.09432069,
-0.81824097
],
[
4.18969786,
1.05316789,
0.05988833
],
[
3.03628213,
0.95753929... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898387755101255675521755 | 4898387755101255675521755801857278794995032682936556025588184292727931028194992683658774834319688498812447159132816328515279212883834713928319857193040812 | 2025-04-16T18:45:26 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.831121 | [
[
1.29920539482816,
-0.576612504790721,
2.20415214648838
],
[
-0.450727446082751,
-1.81715154921483,
-0.725097110080181
],
[
0.655182660576738,
-0.503408003582355,
0.00732896667898882
],
[
-0.705013177880487,
-0.492109320156689,
-0.568895455835553
],
[... | [] | null | null | null | null | null | null | 2.881483 | 1.577932 | null | CO_4331677264856879135427026 | 4331677264856879135427026192875140722501842001731980054579459770019559102276272636169221725728552007458038170790830903351285289969615161692683535569797829 | 1737522333969317936828328321754090853298871745666421656388901755940357691519306041494413399400100197701940541217195604458844242010475760306859428285264673 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.25526581,
-0.34825496,
0.3141623
],
[
-0.69940049,
0.61694114,
0.74082252
],
[
-0.43125402,
1.82023317,
1.64722525
],
[
-1.88144501,
2.10382182,
1.24061435
],
[
-2.12277448,
3.48721581,
0.58030757
],
[
-1.31068731,
2.9020364... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898021471812545157907040 | 4898021471812545157907040735356344294971905772326509893472878259002082090311983624391512465960717850207248185751722049641537419250313732623620512169791165 | 2025-04-16T17:49:42 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.587256 | [
[
0.369407890734796,
3.92067049812858,
-4.53643007272874
],
[
0.0582234412951211,
1.60886534875958,
1.86590959741896
],
[
-2.27245791040875,
-1.47156145134088,
-0.469312127827595
],
[
-0.593016531447046,
-0.533980472059317,
-0.00224827519614903
],
[
... | [] | null | null | null | null | null | null | 6.007272 | 1.985501 | null | CO_2957881938839450472137390 | 2957881938839450472137390099181854359791367120235020179634539010690221822436471543860416736216810052148166762128001414377649989073533284154549701439192095 | 7420499959724825295201356143934935937719196731036874572195266162270745123064336523214903708247938396034607806091942376518410425605068769765682392924925310 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.66296835,
0.43513975,
0.87841756
],
[
-0.70139309,
0.6869795,
0.79936511
],
[
-1.65954379,
-0.39463293,
0.412783
],
[
-2.70963321,
0.29032614,
1.39811657
],
[
-3.30533165,
1.50452655,
0.90273601
],
[
-2.25550107,
2.50382689,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898291300492174623845975 | 4898291300492174623845975998351647530906422824052588816297865810456053521455704554439392886376746331217739548279597788270638224359569562598158726585991794 | 2025-04-16T21:37:17 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.873283 | [
[
0.761655566070982,
1.64368067008344,
0.715565821334168
],
[
1.24957106623691,
0.604174753618803,
-0.877327136551648
],
[
0.115198322448481,
-0.46924325253941,
1.71916855869933
],
[
0.156462907663837,
-1.25509540568629,
-1.24272501713799
],
[
-3.7... | [] | null | null | null | null | null | null | 4.792906 | 1.623333 | null | CO_1226718366885979904322479 | 12267183668859799043224795038440874146217619694320641951994717903788291174462178735243404632702190246034340892019554485967103178909521450324806816174093579 | 10944206472848275796957481373121355525594347053339103920025226187597913698601636061200011885526161290757499460806707515501327990616310352174189460304227007 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06571994,
0.10228414,
0.29837776
],
[
1.41459211,
0.02394597,
0.04766077
],
[
2.01327571,
0.77561395,
-1.19203138
],
[
3.28828661,
-0.07217476,
-1.13395318
],
[
2.85496608,
-1.5955118,
-1.43292639
],
[
2.1666858,
-1.4007943... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898991804892087091036542 | 4898991804892087091036542254138885399539652224391640503340897909309183537060651439273578112380573906753025640515020911388265775040552663090336839624674732 | 2025-04-16T20:58:52 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.345621 | [
[
-0.347034035802682,
-2.48345666531857,
0.571713109364303
],
[
-0.745200359422447,
-2.44672231647218,
0.312819233410086
],
[
-0.930715457526928,
0.337186275399053,
1.12550103680459
],
[
-0.479294101843057,
-0.424892231744894,
-0.805785888094653
],
[
... | [] | null | null | null | null | null | null | 5.749269 | 2.011434 | null | CO_1291473450007699922773310 | 12914734500076999227733102009321747296278791257620555961076874573084000872950806758923752887526945167361937958063443933069707502219014113417761448264019163 | 529677117008501214012273383208386290215268134438823573550153648270206798168459906831614100878400588818604660218919108160048767210963219242253509672268873 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.08053553,
-0.2113573,
0.00837654
],
[
1.41103421,
0.03871952,
-0.09008841
],
[
2.04701313,
-0.43944933,
-1.46503324
],
[
3.45661529,
-0.37132708,
-1.25842864
],
[
3.71238029,
-0.21851655,
0.08817343
],
[
3.97554249,
1.26226... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898757732326162331390589 | 4898757732326162331390589327130441054329780551262869568232258271681708793112972272027172962243001297900256371336811440762088864153884575235177037279856077 | 2025-04-16T16:45:25 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.557156 | [
[
-1.46487896166947,
2.242660056389,
0.851311746214126
],
[
2.47474706389063,
0.275556263217282,
-0.220255104017746
],
[
-0.618057372059293,
-0.161218536216207,
0.769852675656728
],
[
0.305331255081888,
2.86251865481851,
0.426915095674648
],
[
0.72... | [] | null | null | null | null | null | null | 3.658889 | 1.75474 | null | CO_1075380895429446466747442 | 10753808954294464667474426157478197334007955753354353362670080354364830759316611241870631303452662081843313604477403566158287846621965288167733385947197876 | 12805391778369441113693473261051405068036169141305571244884719665389178434510672370064059228276355802892120583470581398584789660029727100047315154399075805 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.39918706,
0.06158756,
0.01088789
],
[
-0.05446767,
-0.06753432,
-0.01148597
],
[
-1.24242471,
-0.01538322,
-0.09765182
],
[
-2.65438286,
0.04220611,
-0.04666026
],
[
-2.94175987,
1.45935484,
-0.51090553
],
[
-3.29112015,
-0.... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898029242100854513663804 | 4898029242100854513663804152813467599139560201940609842540082517794826539784043637086339633184876805282666664259543521368106558328544025370932596211299116 | 2025-04-16T20:04:53 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.443425 | [
[
-0.340451007964324,
1.5054840655611,
-1.33327441299254
],
[
1.67718839893712,
-2.47402046636919,
0.41640896066175
],
[
2.29409043348416,
-0.414889058727237,
-0.909196876535034
],
[
1.14533981220753,
1.51048462095317,
-1.25717640717561
],
[
-5.434... | [] | null | null | null | null | null | null | 5.55654 | 1.942128 | null | CO_6904968564139828656248457 | 690496856413982865624845759441255908538646722819054720803007647541277441243279873978469441622813917740548379250397595860816836794199054699478142654753198 | 9577009356848972420122289701783354934208830081624281012361837340543794525383428810561660818081881590245328092597550211130551274037101650648121808565823585 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.78842964,
-1.58124877,
1.5501552
],
[
-1.70646557,
-0.51538841,
1.20354457
],
[
-2.01857343,
0.33911863,
0.01991658
],
[
-0.71485889,
1.17567671,
-0.18487003
],
[
0.35129617,
-0.00973949,
-0.04160628
],
[
1.47349819,
0.0902... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898063173644506741848810 | 489806317364450674184881004014706310530774560835047227501114814405686902744534000614063689818649196884586579676036130553859415993258786609667290442729273 | 2025-04-16T20:21:55 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.80209 | [
[
-1.58111264659091,
-2.31568641176459,
0.913085632701364
],
[
2.16518755758539,
-2.043324454854,
1.41882944671247
],
[
-2.36245167407121,
-1.40937080536371,
2.64459623641034
],
[
-0.993249925161268,
-0.0208758833330822,
-0.592164127398053
],
[
0.0... | [] | null | null | null | null | null | null | 5.45219 | 2.06254 | null | CO_8593446752836538698814271 | 8593446752836538698814271399749753673314347573286807322172243748990423919740860108531241643624854684635606018037508965751592165327050109444544876742388076 | 7351221462180375344525837914365933187545184738128728733309537379067017997962611629114141986111757610155520230131983916283423667794766314327175490348645199 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.53693029,
-0.34015988,
1.73392153
],
[
3.34332226,
-0.18305585,
0.85222277
],
[
2.27050762,
-1.16692514,
0.72687468
],
[
1.42251501,
-0.0448246,
0.07621403
],
[
-0.09118044,
-0.03913049,
-0.09308825
],
[
2.14276339,
0.101833... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898259835813665853109006 | 4898259835813665853109006053047736708398173637767258055213824572906413820922046460861158901263865013092988605130342961449058193151188039518512614360934350 | 2025-04-16T19:04:33 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.094139 | [
[
0.462583828178158,
0.141208462467331,
0.862271744994098
],
[
0.238868223934561,
-4.86225813081387,
2.13433847516565
],
[
1.04209380090471,
1.73521934381189,
-2.39427692006732
],
[
-0.629064573704169,
-0.254777825312635,
0.080787497867567
],
[
-0.... | [] | null | null | null | null | null | null | 5.31545 | 1.805867 | null | CO_1190059807363321207491838 | 11900598073633212074918388403791349808567385978816090340568286188631896321559259781252404742919884884975951202855093763536375668119278370904147301830061495 | 8858264551860636995828965999483646797344235504522952956643193724750053672694567625674208486035630088402731359575144305822375832273322974969449373546622890 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.05245261,
0.02331804,
0.07755687
],
[
1.38494247,
0.5009545,
-0.0852845
],
[
2.20316009,
0.11439489,
1.2257655
],
[
3.22061012,
0.61308509,
0.10898804
],
[
2.52950068,
-0.28760115,
-0.95895762
],
[
2.5588477,
0.40127048,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898248379082374601862753 | 489824837908237460186275377052949869383450635056910812332540520110759489458583668730975212210576908055648261782934934921915216181143676910678740566010227 | 2025-04-17T17:45:49 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.217695 | [
[
1.30587481983768,
0.656945965719646,
0.617381560431056
],
[
-0.650278572048415,
-0.0665456147438646,
0.136278690198995
],
[
-0.522988502167906,
-1.01670664576769,
0.298928555810613
],
[
1.79525195900269,
-0.25074778993584,
-0.0136769316738385
],
[
... | [] | null | null | null | null | null | null | 2.688921 | 1.450066 | null | CO_1338334550721229239788597 | 13383345507212292397885971657160939254672164488827750831081864823101208246919160317127402486345612722712429092418764718909291500719640937382177461837112574 | 11615695503863849598928229635425838997920051116619306261474003575794073103662727529716491786481911017399902198420773509713965186252626619013400589991885923 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06803461,
0.34846086,
0.0533278
],
[
1.42954274,
0.16845853,
0.04702386
],
[
1.86663808,
-1.25996145,
0.14225594
],
[
3.08730099,
-0.49400217,
0.05808237
],
[
2.53886964,
0.51468501,
1.11525589
],
[
2.95047344,
2.00083446,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898276044558191917849175 | 4898276044558191917849175429230665703533193022975932015834561374239296276269780848383950764940342064957919750237489907754830399057755919434163983558616852 | 2025-04-16T16:10:20 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.252581 | [
[
0.171729566349477,
0.353135892943439,
4.14390186931496
],
[
-1.17686409753985,
-1.94423103761268,
0.381000970064679
],
[
-3.62995499956286,
-1.53566390156163,
-1.15725223235631
],
[
0.265899579356923,
0.559183343010487,
1.57796160750603
],
[
0.18... | [] | null | null | null | null | null | null | 4.162465 | 1.89334 | null | CO_7716859563599031692640613 | 7716859563599031692640613610064207883038929779437830809440553188322385496310466560763640695449110577496202693432578670134019956388612575581470889462217752 | 12369045278976420128509544942027097307465025821187412291773497653844625640736603482338851078917697439145334084808463758874248237169621306004540471013314012 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2232485,
-0.6608868,
-0.45744995
],
[
1.12411342,
0.16768267,
0.66356806
],
[
1.26518317,
-0.3933928,
2.23735162
],
[
2.61021485,
0.2310404,
2.32863516
],
[
3.63368494,
-0.49625384,
3.02674777
],
[
2.52097468,
1.8059369,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898244354176128298712603 | 4898244354176128298712603317000258825915662724323957571130791683118125430888558584888125572331681260267052953336639262920780144616438833925836614032357606 | 2025-04-16T17:26:05 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.102259 | [
[
-1.38956621142825,
1.37711767370483,
-2.15050124123666
],
[
0.38482216228202,
1.15647980826532,
0.243979150891664
],
[
-1.58387056097567,
-0.104974316001771,
0.0345085462273529
],
[
0.498956323361519,
-1.02299574232425,
-0.367163149616534
],
[
1.... | [] | null | null | null | null | null | null | 6.966603 | 1.97964 | null | CO_2234442410380020829429222 | 2234442410380020829429222103461637591243787248482829342794702553764293703771551906436121652469805599893562785494962341543147881485040220561385735296042573 | 5324040461604737020822559867912037370311546472704113523708306684658969516542434121083584508373439176558654604459132525921600103038947982253366366908993360 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00982232,
-0.06688287,
0.0333271
],
[
1.3885506,
0.30208856,
0.00605154
],
[
2.2806718,
0.19732698,
1.21358855
],
[
3.12884872,
0.60754932,
0.12895392
],
[
2.41336604,
-0.29297932,
-0.92560521
],
[
2.40569678,
0.48241069,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898567778414677202217190 | 4898567778414677202217190387578655829244596965080705759574376189279496557387489308930904741266844542535533266316962381710765989030373037602865475214927407 | 2025-04-16T20:09:34 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.735771 | [
[
2.63449398161802,
-1.64099237990921,
-3.51647612278344
],
[
-0.229869646174117,
0.0622213698064489,
0.78728139815534
],
[
0.406926372629994,
-0.662308716209337,
0.544029626898633
],
[
0.165349537480445,
-0.81061453109448,
-0.505134011278237
],
[
... | [] | null | null | null | null | null | null | 4.690311 | 1.652577 | null | CO_8405186569855193406241636 | 8405186569855193406241636548599683991962102454660933965361456404616150249265511689872766337765099688354612165410534792228631178745451747605403728156294683 | 1202659465910847267827191017112931705672821892842406036724023352732861935825313249218735803700724112805664464122629216999009189931295496617163855650194169 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0591391,
-0.07117541,
0.03065219
],
[
1.45854368,
0.09187577,
-0.00026066
],
[
2.07067207,
-0.71610432,
1.03058171
],
[
3.42083023,
-0.23225155,
1.19045746
],
[
3.28254958,
1.21635534,
1.05275611
],
[
2.24239962,
1.36362023... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898236078193550391890704 | 4898236078193550391890704150395087916158639051049644855791410496476767935964624633545964214898132459006141118068872597029338712761124033050207022859591717 | 2025-04-16T21:43:25 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.894928 | [
[
-1.57249352789974,
-0.0891580157351728,
1.03565192021301
],
[
-1.85001446717804,
-2.21245108745662,
0.268908563931404
],
[
1.91007284580099,
2.04438076901917,
-1.03785333671133
],
[
-0.889405424584142,
-0.198976053573982,
0.00906076696301935
],
[
... | [] | null | null | null | null | null | null | 2.984126 | 1.62459 | null | CO_1327021292145754577435915 | 13270212921457545774359152245489926038422485419441964077054617808121077905086855463908996891071474352603767082500276323685879249321316184786614008862830785 | 8988335912400642167786793515799000355316585335557121142955877108165806966576506122851134440914222460390399461330446924376253493201147109670040347704708041 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.41873789,
-1.19674321,
-0.46770902
],
[
-1.76977947,
-0.11933006,
0.4259611
],
[
-2.53168797,
-0.323065,
1.82515867
],
[
-2.56848078,
1.23373429,
2.13544472
],
[
-3.25108085,
1.83968308,
0.83383526
],
[
-2.36518016,
1.11972... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898345429022581025588652 | 4898345429022581025588652984535832846424912355502066621996800705058418239488032157576504826029370761442216895855098473478460588569127343114483875767905712 | 2025-04-16T15:09:27 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.414908 | [
[
-0.891883701199734,
0.284346433908335,
-0.205633248526539
],
[
0.894048720623025,
0.877243100453101,
-1.15149585225208
],
[
-1.65846395027138,
0.518204019869346,
0.1335484085491
],
[
0.851589671824356,
-0.544457377400223,
-1.01280813625342
],
[
-... | [] | null | null | null | null | null | null | 3.54314 | 1.552141 | null | CO_1146439238558878155866910 | 11464392385588781558669100395617966108724165104446389193915201570045499867503111820705553763677749160480302792392723461720146224876559581196797246157566676 | 13112835834998969526135130031667050248520848192183773885089814181041475529414902747353771525268644980147157661512620167429548638808414405663194727455250744 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.17328542,
0.25541762,
-0.10156015
],
[
-0.70288919,
1.36837431,
0.64966518
],
[
0.39586143,
2.56034237,
0.80660151
],
[
-0.34190076,
3.39990671,
1.88269716
],
[
-1.19358963,
2.46451071,
2.70472149
],
[
-0.99011818,
1.061775... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898713224838545328419651 | 4898713224838545328419651396530103637913380374783357969461768755947512161047389585650691249459588228769626701910701544645344228234314032555339726817669087 | 2025-04-16T15:14:03 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.958418 | [
[
1.2161007494638,
-0.807638611546836,
-2.99392845133194
],
[
-0.896460525745834,
-1.7224725013409,
-0.293726064160555
],
[
-1.21166917197844,
-0.994050636214486,
-0.021866024356379
],
[
-0.147363589273715,
0.406292673727427,
0.53700955304469
],
[
... | [] | null | null | null | null | null | null | 3.330884 | 1.482338 | null | CO_1295011171690674135427605 | 12950111716906741354276055712656772236451627059824133758531065864181400621801967162078794011527487590071535171401489305519054105624483287792004782883067344 | 9776354860668571561596043671910154249117051133194069873704237494983773078352698455566450223742392919603849908296637781632255468387154556335484272062344174 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.84663849,
-1.52281154,
1.55543252
],
[
-1.7844997,
-0.46522461,
1.16282721
],
[
-1.93401948,
0.42331053,
-0.09712191
],
[
-1.56376838,
-0.85342059,
-1.00758883
],
[
-0.69418515,
-1.16310807,
0.24540672
],
[
-0.20941887,
-2.... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898346380737081982839965 | 4898346380737081982839965764371126558513556127536920978217707234681719994650544621565185185633108640178204514565462847572511717722586699328105758100301055 | 2025-04-16T21:27:46 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.60975 | [
[
0.805930140168363,
-0.838838491618058,
-0.618963454232202
],
[
0.773575326106146,
0.0316043515570808,
0.941839824677524
],
[
-1.75636260735877,
-0.753397355717664,
0.238601338870976
],
[
-0.120673417005329,
1.01814448305003,
-1.11338363275731
],
[
... | [] | null | null | null | null | null | null | 2.722903 | 1.440352 | null | CO_1071748781203394371445169 | 10717487812033943714451692182323300087402102941986936675245669524733737678986472871636818536255414806888196499994549277646816459532219486674147156145027975 | 8273679835785863033304801473360471283967177055417126039565442778049879432647748044997204510015581281109551938233493944616907335742398586333970271690681333 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.58859066,
0.1672166,
0.47137802
],
[
0.20711496,
-0.01483982,
-0.05346143
],
[
-0.99022806,
-0.04248342,
-0.26628227
],
[
-2.48953112,
-0.15133898,
-0.42539828
],
[
-3.00323261,
1.19697457,
-1.04347729
],
[
-3.2953438,
-0.33... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898388788366802426047631 | 4898388788366802426047631980789956953677583903591387991554072553599937230296442823024125195360372592613811230969072376247560106252249761714911832175782565 | 2025-04-16T21:43:25 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.393819 | [
[
-1.14069410647019,
-1.13078267115356,
0.601757108105719
],
[
-0.21153838428709,
1.61085344581578,
2.57518086118426
],
[
0.042602864440335,
0.0124392966306044,
-0.704149150965438
],
[
-0.322610697988751,
0.433613920506539,
-0.721537330435627
],
[
... | [] | null | null | null | null | null | null | 3.044857 | 1.455314 | null | CO_9171942496974219634442542 | 9171942496974219634442542654146591316602642886340526787056729588849736124236253105935246977049780552188353954899194675994721115625703082877511125271648273 | 4130216840682251362266922981554673781478646174341704137081832518158721854039826233941003108077115333359300149968967579972437436475996286689406965548238250 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.07234335,
-1.75748715,
0.18991442
],
[
1.62683497,
-0.40505693,
-0.19716881
],
[
0.21339175,
0.13638952,
-0.48924328
],
[
0.08924812,
0.95742902,
0.81974267
],
[
1.57472081,
0.92007402,
0.96446742
],
[
1.89997199,
1.07603811... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898454390243527393797630 | 4898454390243527393797630388662200296426338948973283544713040808620060441146555732667656216428885718873413529918725249086095662235954012818562449361987211 | 2025-04-16T16:48:30 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.302307 | [
[
-0.802789325673071,
0.998268760170466,
2.89858055836986
],
[
0.923853058618916,
0.605036980047892,
0.331005430315272
],
[
-0.527015975511842,
0.480412063992824,
-3.53632800018732
],
[
-0.168251330832556,
-0.76746162251434,
1.27653953207562
],
[
-... | [] | null | null | null | null | null | null | 3.607514 | 1.637958 | null | CO_5705023376194514658698739 | 57050233761945146586987393961705092300092845109226816611378650034525102743973679499536581101403012807546327329918710488644282783642438275614596024010097 | 2833938535842260839380483679556159016109862476131004425857456657227923636346561652719158740364546955588612547998391074980179578978721220554161499159482371 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0673939,
-0.36827878,
-0.26117218
],
[
1.57680789,
-0.20232126,
0.02434643
],
[
2.15218376,
-0.80321699,
1.37710352
],
[
3.55758984,
-0.82856601,
1.28603391
],
[
4.29486581,
0.09377378,
0.48363305
],
[
3.81013888,
0.11235175... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898363651096885207919003 | 4898363651096885207919003754907452926669509229938827439825605609667419184269996298128518322826361033058816304506409147597698115998015877935998919704619004 | 2025-04-16T17:49:49 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.212752 | [
[
2.24774763662651,
-2.89731999545077,
-1.94191950169054
],
[
-0.762343522619592,
0.200974650467378,
0.65175194399801
],
[
0.331442873199863,
-0.782811990046268,
-0.304647220589292
],
[
-0.885680165279201,
0.971487700541617,
-1.32071127618268
],
[
... | [] | null | null | null | null | null | null | 4.149444 | 1.458907 | null | CO_5879674535844569129815895 | 5879674535844569129815895139854371555556381591453381395332512254869648064402837765239692919913399501896968785786611509993001139885089355906282915089748396 | 7206172201726362979419315072815112687903821215252599097965003507620616624845536494293522399178309216095976760487104362587868372182333564769904100784804970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.13292267,
2.34265239,
0.04323453
],
[
0.23611295,
1.82892534,
0.54435171
],
[
0.31255074,
1.93350289,
2.0125395
],
[
1.5167879,
1.08919875,
1.88684871
],
[
2.49212362,
2.02727197,
1.25796962
],
[
1.70374369,
1.91041248,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898249141870202374536076 | 4898249141870202374536076048740610935110310776803943527789787806127056308139408572851393983829525238337988459461307737008710435187937366075510227232758272 | 2025-04-17T17:45:49 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.919659 | [
[
-1.3877944028373,
1.25564472315594,
0.224856517639663
],
[
0.950680604727047,
-1.49069866727158,
0.23982147658752
],
[
-2.99663510053075,
-2.51210471825971,
0.044358458095461
],
[
0.0413619769199855,
-0.0928668203217815,
-1.1489916044998
],
[
-1.... | [] | null | null | null | null | null | null | 3.910557 | 1.587898 | null | CO_4740244210241776414729488 | 474024421024177641472948858298052046044644110275707967489662812853008959754580376273871244780043965600280391962350099740975809356141994396856643493499448 | 2289089639985173897756950968664907344761130985934979049011792156841312264617678672622589999265691986892745130185931844139981954382491448954078333399069744 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.09243358,
-1.48404048,
1.42560159
],
[
-1.82692137,
-0.56831382,
1.24109896
],
[
-1.89867069,
0.48806837,
0.0271591
],
[
-1.63465965,
-0.82096852,
-0.92689513
],
[
-0.61866504,
-1.22543164,
0.26187473
],
[
-0.02885785,
-2.4... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898144303459723880729096 | 4898144303459723880729096947927274544550685064866734691661559599983784286951736306339708971691221935402661320211016116127823774014344598226563574257184594 | 2025-04-16T15:40:54 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.311397 | [
[
0.252126435904874,
-0.145395083100187,
-0.108914534332514
],
[
-0.316829383664715,
-1.57218425019803,
2.09051771943155
],
[
-1.45595278753815,
-1.54437173792563,
-1.96232578685562
],
[
1.52138929509364,
2.39779193619086,
1.50515876423356
],
[
0.0... | [] | null | null | null | null | null | null | 3.349221 | 1.491408 | null | CO_1048561042434071460536459 | 10485610424340714605364597995478577627157063817069323240146360960638669295244559239700727486575159764254451801469852106065396852684065832386261326122330679 | 10055395064286869316947237467670146791273037444823293160594126775791310461809655452945882160723891933538355136976289496857166280351465239607726547997308995 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.85550143,
2.16464311,
-0.53688266
],
[
1.85665351,
0.95668469,
0.3106244
],
[
2.15671097,
1.00674834,
1.87762497
],
[
2.37185412,
-0.56022773,
1.76438897
],
[
3.29135205,
-1.06312758,
2.7268369
],
[
1.0603535,
-1.18905911,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898750663729781139937980 | 4898750663729781139937980835629331948054648961145440905968288313175966433068804130458239333819865545264740758539589516547967920731729036046120370057238157 | 2025-04-16T20:41:30 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.408843 | [
[
2.76103723897908,
-0.78903592076561,
0.53010298256401
],
[
-0.435185564222643,
1.57428513723516,
2.66521657090713
],
[
-1.40128185857605,
-1.23525970742914,
-0.154321327240562
],
[
-2.10442828220046,
-0.570005292217173,
0.536050311850221
],
[
0.9... | [] | null | null | null | null | null | null | 3.309528 | 1.677402 | null | CO_1029714938765493421463072 | 10297149387654934214630725550860483924905726710684302361557416027343384838781323419083580022029615810670901377450705637307420443657898091053967196969426590 | 12396627423935094771604367487117996049818150617462223927040222005845695293874521438209821651652745872132058828953158368466450996243031989044820359459446908 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.07840373,
0.22117651,
-0.60885726
],
[
1.31712278,
0.50879582,
0.21946995
],
[
1.36137076,
1.74993233,
1.06753581
],
[
2.63378729,
1.54183562,
1.68935363
],
[
3.54089157,
1.46638004,
0.54626938
],
[
2.74911371,
0.33911954,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898846098568982008791892 | 4898846098568982008791892125933638686063397417375171773268333059947325815418072107342036326009275707440215611705364731188473155562107818772278354493721609 | 2025-04-16T21:13:40 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.033492 | [
[
-2.17082198396796,
1.1545288144904,
-0.268798121063839
],
[
-1.21139921137497,
-0.930881315186114,
-1.53139612875143
],
[
1.54464178270019,
-0.35773753205096,
-0.387969045467613
],
[
-0.213439235903913,
1.3375127834383,
1.62848021619667
],
[
-1.8... | [] | null | null | null | null | null | null | 4.25975 | 1.629284 | null | CO_1201219027536896233448909 | 12012190275368962334489096774682417575177580585317576974430722431110390347754074202478874798064567289367842052337793872819037327565547729118576046991513922 | 7031348242386541429290681883660000615010861238577605569627568270241823588434085085060932202804890474974854329056572505833707986916495167945383648698021486 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.70335313,
-0.22612106,
0.14303509
],
[
-0.23606165,
0.53355355,
1.00577104
],
[
-1.69909162,
0.00285554,
1.54667963
],
[
-1.81403386,
1.46666521,
1.91210112
],
[
-3.0232212,
2.17252378,
1.33267232
],
[
-2.38215375,
1.9185525... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898948866756286226915356 | 4898948866756286226915356866975127177623436639249800027255695271387796104549394723213406861937696610493464516713718897334856963655132832242655522270359129 | 2025-04-16T21:38:17 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.76089 | [
[
-0.58653175991696,
1.81284292512082,
1.01586476001878
],
[
-1.90411483601056,
0.0518961514085734,
-0.873312550333038
],
[
0.174678901723393,
-0.0157969739363463,
2.4024046947423
],
[
1.80626059063998,
0.492477151867485,
0.754346571725797
],
[
0.7... | [] | null | null | null | null | null | null | 2.471571 | 1.468963 | null | CO_5113851968530643638958935 | 5113851968530643638958935829989587866439724809441965495486779399600015039485172932018739884643756423827452584088734542763327871361172014898375325807632853 | 3780071258328928096513317242228194131707419938634611554007863284728192623453481350525789110581822377408748754246141806306455383714722076615483305522833563 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.05988926,
0.11121651,
-0.03537068
],
[
1.43606067,
0.12454505,
-0.07518033
],
[
2.37269997,
0.58994824,
1.03020358
],
[
3.36199572,
0.50574353,
-0.15318617
],
[
2.23176436,
1.00653561,
-1.07227374
],
[
2.51570697,
0.4053619... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898976449659314327648926 | 4898976449659314327648926332946409023917542445422677546115903596327175079055276214280740365094012385425994363018687488120986521913719505414701338256502957 | 2025-04-16T17:17:08 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.046606 | [
[
1.65103338238619,
1.56700877308608,
2.38805260021896
],
[
-0.43884840816603,
-0.742645368545704,
-0.919846264864054
],
[
0.289388675528376,
0.46314194515433,
-0.673288299885309
],
[
-1.17716099760003,
-2.17532937332875,
0.917535616748319
],
[
0.8... | [] | null | null | null | null | null | null | 5.819377 | 1.920406 | null | CO_1252120808283256693606444 | 12521208082832566936064445702747886712636246744108909272641434919359210272449551129759985908011932915568758457999611622651329213888864557507180521157808450 | 7631772598775092584040689150123890037626607972597507045994303381828723630273392506411370898895299416689337097748248721161832592073869392057853687004125693 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.82093793,
1.75539976,
2.60695958
],
[
3.03837686,
0.93551397,
1.70858908
],
[
3.37615519,
-0.48172881,
1.48124432
],
[
2.61143536,
-0.31131926,
0.20066725
],
[
2.63989237,
1.17328871,
0.23326702
],
[
1.59127358,
1.1022285,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898906584684609715447725 | 4898906584684609715447725513390019089149669796495912908800063684367279367546672958461164332599662524953562207232079407155519853041175102467812976938885513 | 2025-04-16T17:17:12 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.471035 | [
[
1.6835212073554,
0.205334663203118,
0.465534421679173
],
[
0.582768734822379,
0.29674600453319,
0.0208223487031738
],
[
0.722686205672513,
4.427323272816,
-0.196513160166227
],
[
-0.74346882931357,
-1.83041244067766,
0.0946594939243921
],
[
0.420... | [] | null | null | null | null | null | null | 4.490221 | 1.735866 | null | CO_1001697227016501006871533 | 10016972270165010068715338268730636700521107439859448369515483819931703944251962988134076128346520781353736845967880140003235540123394428172382995919054220 | 7065573549191707461999445363737522495830150129727474951015817058219426759316840388838584290045164558023168456373273286813383501767545108517483134362138042 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6781061,
0.22885392,
0.15660356
],
[
-0.60518574,
0.42196522,
0.65245869
],
[
-1.91792621,
-0.1162049,
-0.00297998
],
[
-2.5059168,
0.9919676,
1.01411831
],
[
-1.27872471,
1.81679322,
0.85524832
],
[
-1.11042015,
2.53101604,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898889506703605776058029 | 489888950670360577605802980265861798735505612744453674402352610337265927947650252561513922125612760574393009224786432862613891031567259295674814082764446 | 2025-04-16T17:24:20 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.430733 | [
[
-2.52293262051928,
-1.02780111454081,
0.463672936687402
],
[
1.09560983828499,
-0.678743056530704,
-1.84879419540837
],
[
1.78880319664678,
0.89256659644818,
-1.05819413977155
],
[
-0.361596249158638,
-0.739346599342231,
0.383621033438992
],
[
-0... | [] | null | null | null | null | null | null | 2.763432 | 1.373348 | null | CO_1863111341809909881719342 | 1863111341809909881719342292217109428278834269346011662912822434398276075317339635911508783777831778978075590793963516280400177074454542568884354252625664 | 7191526303284130656110717718818504240443922073127372354455886746882950663461569490167412986110612189795744600218163163049329614982450445794976358475763075 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.40746608,
3.12660329,
0.22763954
],
[
1.92919027,
1.72853811,
0.10256107
],
[
2.99525577,
1.32509613,
1.0782706
],
[
3.67765688,
0.23562369,
0.37995737
],
[
2.80214679,
-0.05977998,
-0.71474207
],
[
2.50244145,
1.2893688,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898204180949986582721336 | 4898204180949986582721336274455689475014203230320337442631248167293741431286685730429187853257816586350734393783764054486207317877327331755149358682209700 | 2025-04-16T17:32:29 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.054899 | [
[
1.77068370050574,
-3.06984855191526,
1.42254758016573
],
[
-0.10965004529225,
-1.47682229191583,
-1.18087153897012
],
[
-0.195894482817324,
0.196633082592891,
-0.192405807673878
],
[
-3.46705556246573,
1.60931462327299,
-0.360361780356928
],
[
0.... | [] | null | null | null | null | null | null | 3.989371 | 1.928391 | null | CO_1089359920081471485973837 | 10893599200814714859738372114549577509345022998028394726075829788403329568301587109298653412650148432507620712342262417194285210759273970896640163680923249 | 9977127756351123310839283843799966392956985587882283504342328282210861183389655294262419898401462438459252202096509512180385035008104262217501261511904217 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.16759787,
0.37424395,
-0.03734218
],
[
1.38070707,
0.16418027,
0.00194967
],
[
1.88331179,
-1.29466826,
0.08720291
],
[
3.12523853,
-0.47712627,
0.11063629
],
[
2.46001567,
0.48921003,
1.08479061
],
[
3.11896128,
1.84285583... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898643260816918235188836 | 4898643260816918235188836767322378788283433849789771470730151366631202972321277589821156888388975996544721924826845489387191352402356561196214551015613771 | 2025-04-16T17:31:22 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.612378 | [
[
-0.96686153019644,
0.165257288100271,
-0.884992988767371
],
[
-2.37874555002681,
-1.29144881890874,
2.34499719599804
],
[
5.83970643749754,
0.765827775379477,
-2.51716088943423
],
[
-1.90069972089499,
1.36877576126042,
2.34251302306508
],
[
1.981... | [] | null | null | null | null | null | null | 6.405058 | 1.747447 | null | CO_8929979397788044556787769 | 8929979397788044556787769661384921478901696874141658867466445116329860204741879045829195478686120395191366398034277165185481439239144436276595391946356770 | 2312510547569018149052636751043306789908241866601022959026248792855941036751849556819809850176498564087055765594344564764491473087322441304047267289632580 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.07453341,
0.14630351,
-0.785455
],
[
-0.30408187,
0.06578054,
-0.26424625
],
[
-1.38887595,
-0.16060248,
0.3662972
],
[
-2.74980106,
-0.01107412,
0.58444344
],
[
-3.12717509,
0.18142996,
2.14308357
],
[
-3.1946609,
1.3241340... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898063582810422120363360 | 489806358281042212036336077306299630936149578336115522113820583756361415014290159655792897781909296968835455928774814008053815131388356657805713281985794 | 2025-04-16T16:55:24 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.334316 | [
[
1.88048475773321,
-0.133154659195281,
2.57355058103238
],
[
1.59262836749581,
-0.54098057434873,
0.317047830080066
],
[
-1.03790336424139,
-0.69665350916938,
1.33027679304438
],
[
0.993736462990194,
0.339547336439485,
0.651490082694637
],
[
-1.08... | [] | null | null | null | null | null | null | 3.561835 | 1.474868 | null | CO_2968909030938700062061266 | 2968909030938700062061266622528397788185759081579341218048213647767637456892751485728224067554985418579305962238660945369300177935615506735081853491478803 | 62564900687099944597647134858194668305381870958297056291323195460183624303343408310254568440373141727177986010833576062740456986455870166478736475091930 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.16401838,
-0.11498677,
0.22288114
],
[
1.33185301,
-0.0254192,
0.02469756
],
[
2.21650865,
1.2869538,
-0.06154686
],
[
3.28662062,
0.34592007,
-0.52173538
],
[
2.29421473,
-0.5168528,
-1.28791992
],
[
2.75484483,
-1.8140859... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898428573855001486728804 | 489842857385500148672880477839795715575642941216496697746542627289648256768311748796295468723126348932457054471603272201412689523248532069894884489968036 | 2025-04-16T16:47:36 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.360739 | [
[
0.162009194942872,
1.01674963296192,
-1.54437599646086
],
[
-1.28300161438914,
2.94265437160653,
-0.158774691711177
],
[
-0.0285566083799033,
-1.53067056912996,
-1.86873940259281
],
[
0.976053565212094,
0.696337096367541,
-0.37707938159759
],
[
0... | [] | null | null | null | null | null | null | 3.214112 | 1.498061 | null | CO_1740572348377374596197858 | 1740572348377374596197858210147454654372690673452299682030834175894574879182706318715362845432581787423319894324986455067710651464025424236769959409370079 | 7898354856648546542106794528266354111065257633932113952489161829446491880065849592708888089677506979816284335225790902198724793825005525646641153875422311 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.02997505,
0.24313592,
-0.35475893
],
[
1.40012337,
-0.06851577,
0.00836488
],
[
2.07012459,
0.75103164,
1.24064205
],
[
3.36486325,
0.43307017,
0.4582167
],
[
3.22190322,
-0.92883879,
-0.38048147
],
[
4.38020519,
-1.6568862... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898457080773014696395615 | 489845708077301469639561566318351255711750610410474657840979154325642644581211942037456873002630977764032609616806131051984799260950673773446614467940924 | 2025-04-16T18:54:58 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.637168 | [
[
-0.529995993807876,
1.62670209285346,
-1.24545492463248
],
[
1.0663958593449,
-0.386374814594366,
-3.0979568195907
],
[
-0.211993030020633,
-0.189411128433242,
1.87811205417077
],
[
1.00476363063634,
0.392681597546447,
0.154668455367899
],
[
1.18... | [] | null | null | null | null | null | null | 3.299064 | 1.598712 | null | CO_5568795068303567699453877 | 5568795068303567699453877790121922412655446226655565259669807355311337942228897459765351210186386269807812664082314818142680773264785482613906534075875500 | 4434031475535142458967157425240805849365665276194389196867016642905221100615167236930522154859214981423322896310921500066349053228087386177971848111774879 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0173402,
0.19032645,
0.38623899
],
[
1.33272417,
-0.1633598,
-0.05968101
],
[
1.67032957,
-1.50767546,
-0.89672171
],
[
3.05404811,
-1.00247786,
-1.18702594
],
[
3.59333762,
-0.28525449,
0.15850038
],
[
3.97511071,
1.025573... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898442582742310199340944 | 489844258274231019934094424061465752399809744246606986168526964916562397538017626765144259982937782842659958805044322019386364406758815131422223663205475 | 2025-04-16T19:49:36 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.907738 | [
[
1.46028071599651,
1.51040552493024,
0.624451605051112
],
[
0.515861046893347,
-0.415916007596134,
-0.669501208604357
],
[
0.621470519528124,
2.3135260956613,
2.3216987647655
],
[
0.766777993670584,
0.369687152037185,
-1.59023466344587
],
[
3.6182... | [] | null | null | null | null | null | null | 4.240183 | 1.829953 | null | CO_5418588705027943766515085 | 5418588705027943766515085031300749608115009602984235845167230988922282713552752328706029530565868498605172424674623692301156498803572808473083655761175047 | 8943123855470785581720492202940484078065403838184474263323319271259361581562837564635722026362471035715064628175193178946481138657984233816443301981467086 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.08030993,
0.1190847,
0.02183252
],
[
1.48986705,
-0.07415003,
0.1110717
],
[
2.1184262,
0.19800139,
-1.33662557
],
[
3.35751595,
0.92960772,
-0.5313129
],
[
4.29903347,
-0.15308667,
0.07770291
],
[
3.40885868,
-0.37246281,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898125701145096125559280 | 4898125701145096125559280341466287046050788301013069798060218050362921882645613686289159349454273616189565215785921769779138181654398647140796490258681779 | 2025-04-16T21:17:22 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.4874 | [
[
2.05451472285372,
-2.06181770220629,
-1.77703294891104
],
[
0.608185292687352,
1.60964593077739,
-1.4673797912447
],
[
1.57452606560657,
-0.337910976229332,
-0.479952156317374
],
[
-1.68771186211623,
-3.40145795975288,
1.81081832694532
],
[
3.902... | [] | null | null | null | null | null | null | 4.206822 | 1.980665 | null | CO_1017917673271242353927067 | 10179176732712423539270673637940685218597796347756170232083605943918835711196364751489484642571233398697781156978724111686286771914986141387671536002828349 | 11325643172498832856002070736916903794149261202013570795003340443215868582296250882313790682810833327090188970770909031373323062857114480875439104104468658 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.92205684,
-1.45986188,
1.53079304
],
[
-1.73210022,
-0.6320651,
1.23323493
],
[
-1.9956155,
0.3611593,
0.02709716
],
[
-0.64241526,
1.24388121,
-0.04842239
],
[
0.2141305,
-0.04218324,
0.04691644
],
[
1.47519937,
-0.0160183... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898322131146892815066006 | 4898322131146892815066006353665843481819660597963408741184803637492129383228432931895899013565115811138027191701237664892820765839352949587917712728211910 | 2025-04-16T17:52:48 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.866347 | [
[
-1.84875350761127,
-1.1413097328353,
0.235580592475451
],
[
0.576123365573375,
-0.143599335619315,
-0.693162358958234
],
[
-2.82990566105982,
-0.767511522227005,
0.731793743468491
],
[
1.2075587770195,
-1.6401944108823,
0.211181680206017
],
[
-0.... | [] | null | null | null | null | null | null | 4.42131 | 1.927589 | null | CO_1243548958539410855892784 | 12435489585394108558927841744350497341499583790315718651949202928189432606075210860425675564614261060104743987610116349899370218791087772874508849430073517 | 10930867928186079463430654077347799742516010329385995357076655800501767230993379321072863295469874482445096443099987617742269650354414413818192438655256080 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.41408028,
0.5215091,
0.8053001
],
[
-0.78523951,
1.00910378,
0.18613712
],
[
-0.6041154,
1.62996544,
-1.24657269
],
[
-1.96939944,
2.32288769,
-0.85189835
],
[
-2.92188652,
2.65751195,
-1.97774684
],
[
-3.40523259,
1.3182208... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898283245331852338014211 | 4898283245331852338014211728054816483458209434320957713133885575399042699625135363450209380977452518890147552948247384327073172964205069712361386823597959 | 2025-04-16T20:58:52 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.245988 | [
[
2.43261225728445,
-0.208268567419022,
0.222633551288975
],
[
-0.196903076710284,
0.00987794587351081,
0.598170315867017
],
[
-0.633142688878142,
-0.0276775428432542,
-0.586863271135895
],
[
-0.479969029161181,
0.488953557883422,
-0.213168918633075
],
... | [] | null | null | null | null | null | null | 2.775087 | 1.490333 | null | CO_1092502475268669270820878 | 10925024752686692708208788031575454066455849481968951307966092583124929381308058399399079879570868546388033773254723056349721846070249191833793305718785109 | 7115949553650994538212691623296864717519595753940832399208507089983468495412984360013076708883913117328217394288918738357577815292888954673263275057779037 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.19757543,
2.24684914,
-0.05375042
],
[
0.15834956,
1.82571853,
0.55037405
],
[
0.36196283,
2.02073292,
1.99828549
],
[
1.49112436,
1.10015924,
1.87208335
],
[
2.6188804,
1.84184915,
1.20176052
],
[
1.62211056,
1.87079556,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903067484338320848532290 | 490306748433832084853229061813718597950302162912345667985152012521485793640740843106543960616654699589862171946572794020999258053928001218882995383083008 | 2025-04-16T16:31:58 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,501.915674 | [
[
1.50710717556195,
0.199396756986429,
-1.54841777957732
],
[
1.12658732596969,
0.207615969140589,
2.45735729258578
],
[
1.0364323277526,
1.59144835452085,
-1.77937997508103
],
[
-2.65483447162833,
0.369615988347695,
2.48024067333781
],
[
2.0533919... | [] | null | null | null | null | null | null | 4.850937 | 2.223046 | null | CO_5123042426132551728865946 | 5123042426132551728865946868842896204397661046735459776163493345654086039076337516127206112311366554640227671772585497448383137193896510114944607557068405 | 6016344801645715752042798479904595730281940446578097027655913718533137280601524629999330920316928042048567633008537824535792020989333032403094826346827543 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.03040669,
0.86675952,
-0.21190209
],
[
1.46520556,
0.35018497,
-0.11056426
],
[
2.44359569,
-0.028248,
-1.18033731
],
[
3.40344697,
-0.3978362,
-0.00236923
],
[
2.61720693,
-1.69746628,
0.53249487
],
[
1.36371333,
-1.0817430... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903199109895465014478920 | 4903199109895465014478920089293976533834172428136665536225690160778585418518224313373208814761443965447472333357041245060756885778558589342031543708352259 | 2025-04-16T17:21:01 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.287877 | [
[
-0.208661095644847,
0.244705202157144,
0.107227020391656
],
[
0.450474360060677,
-0.872900785906058,
0.160141081943535
],
[
-0.3109535195128,
-0.377299249580243,
3.25864715841198
],
[
-0.587516862277282,
-1.22519431547537,
0.625026642292144
],
[
... | [] | null | null | null | null | null | null | 4.983012 | 1.695271 | null | CO_4096246675902558114393035 | 4096246675902558114393035341096585598677862705650563486555002627760141078601595495659967324169960352696728769299983224636096882226104973465730054017631865 | 13171236600780940386118819940799045728497819136200523460923030547031057375978272295228580199628864535829321168713501098934296762497709437512465776939552382 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.40074828,
2.92348599,
1.38637032
],
[
0.42470666,
1.91869606,
1.47076489
],
[
-0.69957351,
1.76923236,
0.37450232
],
[
-0.50239445,
0.18769231,
0.55348486
],
[
-1.14520611,
-0.47902959,
1.85885615
],
[
-0.17044635,
0.1516183... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903798799091328348026127 | 4903798799091328348026127738361045197239360219147773721133188694812462951277088010554439998010051578907904864875023478206232809093023512448441342847882604 | 2025-04-16T18:49:01 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.372191 | [
[
1.24543117580746,
-0.337299148201405,
-0.156678796973421
],
[
0.333893311403516,
1.08755126275108,
-1.59864997312569
],
[
-1.30462744959226,
0.873045239948905,
2.60275687536829
],
[
-1.2531404677989,
1.44311302856176,
-0.0369325483405359
],
[
-1.... | [] | null | null | null | null | null | null | 3.931948 | 1.901749 | null | CO_1038494991241562086301751 | 10384949912415620863017512360289871369040999658691475473396719529430592617246573252264384596263205846192452773605678267244200237372774710557049662976266270 | 9494739417605922743018674143505422481976731560002611201124365507548998454256977447900026480432419373063045749075936032995107468419099643179572179782698100 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.05756618,
-0.76234763,
0.30643585
],
[
1.27604173,
-0.09635104,
-0.02427672
],
[
2.52812857,
-0.87959556,
-0.56841066
],
[
3.41711979,
0.27582476,
-0.80311363
],
[
4.91318752,
0.13444409,
-0.85623574
],
[
2.67425712,
0.8358... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903975058402330419560662 | 4903975058402330419560662557848977001888527452967554519434002442640104622071545244587611442506462446288702756945885940187564677787283951026808429604862565 | 2025-04-17T18:48:22 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.699963 | [
[
2.42335755312027,
2.73617902014238,
-1.48233945054096
],
[
-1.15817977337874,
0.656289906700489,
-0.0539259646078185
],
[
1.11844667448965,
-0.151938271622498,
-0.687311319806456
],
[
2.74742437726167,
0.13847072802875,
-1.11004958855638
],
[
-1.... | [] | null | null | null | null | null | null | 4.851829 | 2.037737 | null | CO_7864445749013192658607617 | 7864445749013192658607617702382031642422689813633888736766542097149783293488093853234365002264009684063933577432045705271492135707665788396757057238237556 | 13380465672316325057938388536778884179072142771278986594646679635274831234713717181647250684994222099290991548778360683781111005205973485698221133723247337 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.56081366,
-0.39093328,
1.70589085
],
[
3.37498848,
-0.23230579,
0.8345712
],
[
2.09392224,
-1.15124321,
0.85960642
],
[
1.38627067,
-0.04460649,
0.08260901
],
[
-0.05345644,
-0.10182637,
-0.11096454
],
[
2.16887347,
0.046591... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903690875617084880888805 | 4903690875617084880888805761257877398734525360206053248168233454611472180821881333921999365558491474762047925901025361552053466203644637260437104224566082 | 2025-04-17T18:26:41 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.686022 | [
[
0.323562977542851,
-3.83272142863735,
-0.45167115553658
],
[
0.120973601655989,
-3.16676847806701,
3.18366756432868
],
[
-0.151118662711884,
1.56324427097991,
1.82416402532983
],
[
-0.658244759586671,
-1.22551425889252,
0.0190847684091422
],
[
0.... | [] | null | null | null | null | null | null | 4.492082 | 2.039153 | null | CO_4471774962068135972678072 | 447177496206813597267807280795332243645659087352871474686466366219300705051584793814517941599231645330174662206337250532358057930947212196111591717889792 | 3177534188146939413777714277316125457936405836246901967040295778989752248627124495632994996713155268651853361543913527794657357511123033727639319358300058 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.13154803,
2.03221986,
2.92193857
],
[
-2.08734423,
1.9807898,
1.97328031
],
[
-0.67269531,
1.20464485,
2.05142384
],
[
-0.70554811,
1.2573493,
0.51383177
],
[
-0.1726848,
0.06716879,
0.00321425
],
[
-0.17434036,
2.58468644,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903205196735433530742792 | 4903205196735433530742792182687873360686964910963430762271135877262919898284443941718124521319435043063730419221115564283466754098558761665626619935260143 | 2025-04-17T18:06:06 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.958225 | [
[
1.27647824411283,
-3.10030890432352,
1.12623755738766
],
[
-1.06191256432534,
-0.72673985149013,
-0.770843573818067
],
[
0.595043032814196,
0.675409704752823,
3.9380375637103
],
[
0.0421949532778376,
0.58551993473575,
-0.533999873226441
],
[
0.49... | [] | null | null | null | null | null | null | 4.249908 | 2.144846 | null | CO_4081201868428380953771638 | 4081201868428380953771638289229275520855064834578400713651287605906085938830369035186717598970738285476017879786547454993173756761017164763012581897946632 | 6404381385356245608735428713936961389674571462477910534707140756101019662108538151489455147737238564092038707437336687173101301457352173968336758281439174 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.77218429,
1.20517209,
-0.2443061
],
[
1.68984312,
0.21884449,
0.11361177
],
[
0.5065873,
-0.3613106,
-0.88147222
],
[
0.44308988,
-1.26873478,
0.38907179
],
[
0.58685254,
0.09017271,
1.1715258
],
[
1.01552411,
-0.09545541,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903220130546863441704241 | 4903220130546863441704241819753821195446312146924941817220883956224323759677008277817522198478381222068407243974926880620107844005837816424419181933188465 | 2025-04-16T17:31:19 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.589528 | [
[
0.544696312254075,
1.05481891973133,
1.2671829028627
],
[
-3.92384931449954,
-1.22888912652714,
-0.526751250513894
],
[
0.207305181907598,
0.5879692154329,
-1.09699302539942
],
[
0.190128491922964,
-0.324595862483063,
0.866144198106077
],
[
-1.42... | [] | null | null | null | null | null | null | 4.145386 | 1.523768 | null | CO_1302192034874832100493832 | 13021920348748321004938327255353683717536556149716215042446902261991877657869767427521436557886436545397000134712660560248375366762359914751199154365743943 | 8776726876751655217668552504476233536508515313225474964020826380744788821410021539929446519068556379491079408680097744852655634568712311758813459451789730 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.78761767,
-0.11084881,
0.31060402
],
[
0.54061181,
-0.43893467,
-0.18270496
],
[
-0.67048659,
-0.64279814,
-0.24392384
],
[
-2.14624889,
-0.48918932,
-0.3692212
],
[
-2.66353281,
0.71660212,
-1.1772506
],
[
-2.50630595,
-0.2... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903327365878802766062947 | 4903327365878802766062947898006927864588885560534287311243193174833152736973942030620256936555527458233880951943796518650050593209538934196882664201188218 | 2025-04-16T18:40:27 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.369428 | [
[
1.34489627295211,
-0.016470923769783,
2.25835470601965
],
[
-0.616273018295636,
-0.184596797546337,
-0.970615013883176
],
[
-0.81999485061307,
-0.0138399388096207,
1.42708061541312
],
[
1.3948858727216,
-0.500933067624629,
-0.046708398138044
],
[
... | [] | null | null | null | null | null | null | 2.911049 | 1.471751 | null | CO_2624679165572530813891617 | 2624679165572530813891617640998546688258840006767835459347470770232261826436597832461717902660612301631404006217522395970636489244085594198452483733354739 | 12816411271360472497346306999425013146427283990978727564677882665635787931308018713530589063891973055081911577642483409230817162734930103289263029857035361 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.05528736,
0.24159682,
-0.11635803
],
[
1.42816434,
0.04068267,
0.20259908
],
[
1.98762997,
-0.02972634,
1.64164067
],
[
3.45149678,
-0.09326086,
1.27031238
],
[
4.10126197,
1.19287819,
1.21352493
],
[
3.27336618,
1.95131065... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903777608360405469516258 | 4903777608360405469516258279683177431514209914874363237665203351358719346327263971624394902742030297330585416107380822698317386885749029649266748884659982 | 2025-04-16T18:08:07 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.70247 | [
[
-0.365908357693167,
-1.36792848426624,
-0.215714087296416
],
[
-0.10303888839058,
-0.169567129600225,
0.596727636840646
],
[
0.0596818743306284,
2.94410061356322,
0.348544598908004
],
[
-0.896577874749214,
-2.02405162454516,
-1.02414414470648
],
[
... | [] | null | null | null | null | null | null | 2.965261 | 1.541933 | null | CO_1251612412144926419251549 | 12516124121449264192515491364945892191392781895122921868034542947627109857907754988004317108887185344002290174000323205318602867420039223054513878084942119 | 4636066533499659678345264884209497182833579803669063140894618787758128407109166938977098809239217386095912353799382783810991403139927607213442277528333740 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.77298519,
0.3906686,
0.77411608
],
[
-0.65355448,
0.68406648,
0.85772212
],
[
-1.72559203,
-0.34643808,
0.35066522
],
[
-2.65909575,
0.30129712,
1.48937179
],
[
-3.2596016,
1.49907045,
0.8923319
],
[
-2.21321997,
2.53585604,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903922255455654701001128 | 4903922255455654701001128684317562750248105074473144459739357812074990509443488146067391012192567577268017593433786341384011266254458773616070095091821067 | 2025-04-16T18:59:47 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,505.091242 | [
[
-0.371862853293191,
0.424683171283667,
-0.198127184473564
],
[
0.78021292517912,
0.114952104657387,
0.3018511744039
],
[
1.27913671329953,
-0.100260100038823,
0.391424245700102
],
[
-1.55174313587958,
-0.756146456700077,
-0.790419640528685
],
[
-... | [] | null | null | null | null | null | null | 2.738415 | 0.95744 | null | CO_1049073014523697287820816 | 10490730145236972878208164955933707332169292031706989612600529167352397270100701014783267622190530861680697881438790004635400149006229285825904316202155 | 12056684038451662155354594620447604827744185391830941278702135204182194202739055262864251563016208435274552956398799437948157938121515778142237046273581896 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.91301982,
-0.29196036,
0.12637444
],
[
0.43908372,
-0.32856846,
0.00959663
],
[
-0.74819537,
-0.5025917,
-0.20035331
],
[
-2.15382457,
-0.34312876,
-0.34487897
],
[
-2.44690522,
0.84220419,
-1.23218177
],
[
-2.75926331,
-0.1... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903037612669182082882462 | 4903037612669182082882462276994383228747980449419513693515205798919131323025535374012952595949690893898900334889845455821841042838109273349777232474488590 | 2025-04-16T21:21:56 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.410387 | [
[
1.37263707597924,
-0.737865969609203,
0.233280393974248
],
[
-0.371693895107878,
0.631451648009973,
2.18573971347651
],
[
1.94246395238841,
-1.77760553445981,
-0.874536975341816
],
[
-1.84600409294707,
1.48446296103266,
-1.52136491575784
],
[
1.6... | [] | null | null | null | null | null | null | 5.037574 | 1.882827 | null | CO_1272869415146253725084824 | 12728694151462537250848241398781728756952789923834174604996003567392306765818040223010349565360126366421066171594719283601572387645798622577820834367803767 | 6009529478238919112717816177894528357394403472841560717357121908206562932815867616492039736205579320565270966123346764451552512811398807646977047985386182 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.21814539,
-0.05146738,
0.05349631
],
[
1.29974305,
0.01908139,
0.06918894
],
[
1.94433178,
1.01444946,
1.09768266
],
[
3.29874282,
0.36836416,
0.54950271
],
[
3.07157377,
-1.16207887,
0.35929713
],
[
3.2634978,
-1.03351882,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903323501096023864298273 | 490332350109602386429827329244461484057245640431745182969330308984409035315952752082036847277661742617574613486803028374446832977984191721485529773329896 | 2025-04-17T18:26:41 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.370347 | [
[
-1.12572015649286,
-1.26290988717796,
0.115714963959272
],
[
1.93289069793175,
-1.52934227561952,
1.51827843427371
],
[
-0.968222295054812,
-0.309041344015806,
1.22081540160481
],
[
-0.234810846578889,
-0.00911973301604158,
0.635027933359273
],
[
... | [] | null | null | null | null | null | null | 3.468471 | 1.554923 | null | CO_5670402293913982635583599 | 5670402293913982635583599557637688684443702990678261024249554686668726395029878623921674261502133232238193993312478768249124217091978444370542020152815946 | 6176433013542285983435846898613267533266151140779550838918864108567816663028029839630503990764808554396025427567372414808637717538886124374598781384351596 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.79049161,
1.46997501,
2.84171683
],
[
3.04119829,
0.93423005,
1.65354883
],
[
3.44855633,
-0.46668673,
1.26512088
],
[
2.54130459,
-0.28594758,
0.1463548
],
[
2.67484382,
1.24793139,
0.3050462
],
[
1.5788212,
1.20373033,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903391385719481902276039 | 4903391385719481902276039174389975532084731538954306212954869974115704111167536990335039965486580167129396214084053832597614584449255957606796816320590271 | 2025-04-16T18:02:06 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.104377 | [
[
-0.148232968368018,
0.280573139570303,
-0.799045945679255
],
[
-0.628665455356863,
0.103026429623658,
1.60998537523507
],
[
-0.358087808626192,
0.10043798432462,
-0.806110471592959
],
[
-0.915308926463592,
-0.352451768786713,
-0.689522446861556
],
[
... | [] | null | null | null | null | null | null | 3.727695 | 1.272582 | null | CO_8413976209393894264998865 | 841397620939389426499886521094186080141433326212687614238768570581113816732537115739841678056540604951698664572218506749989700629311771402374044924293234 | 9000010770322902344829376053583208827395443400856714830736177554830761023477364949657937659953874496370211939909860199806981803872612905315622103057140479 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.90223095,
-1.37423419,
1.06398933
],
[
-2.71582618,
-0.61770477,
1.13788167
],
[
-1.9240483,
-0.49943913,
2.49222939
],
[
-1.35165333,
0.74583737,
1.78051904
],
[
-2.77811214,
0.93334038,
1.08605397
],
[
-2.09194505,
1.2935... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903984930523437349349627 | 4903984930523437349349627883827891616123349301576302611382449285781908641747641915509898130712982379023455498897986697849206303134838644263496210827451562 | 2025-04-16T21:51:46 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.818934 | [
[
1.69734118107934,
-2.54703529015232,
1.04129544138423
],
[
-0.198706743915929,
0.21035511007649,
-0.945367750391724
],
[
-0.604446799366078,
0.0809420570635363,
1.52780656932915
],
[
-0.899646549744647,
-2.0427374133953,
-1.21867342515074
],
[
1.... | [] | null | null | null | null | null | null | 4.651142 | 1.884221 | null | CO_6451775353558302442988847 | 6451775353558302442988847481525656404017970707087708638202214126372405580428377005648821448242759355850787218234496361500380728179126022211026957209814078 | 6910443331613548163319828971265148403243749269435360647651242045052855700874407062306213921838255663629209931745033175823801611602093878559987216738006884 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.73826627,
-0.5749776,
1.30723034
],
[
1.56723614,
-0.11587141,
0.18442976
],
[
1.56666863,
1.41739267,
-0.00639837
],
[
2.83503494,
1.64802758,
-0.77941197
],
[
2.93106765,
0.74171265,
-2.05475454
],
[
2.63896736,
-0.6226148... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903412531562205256670837 | 4903412531562205256670837302842255986993537643247941807969141386837245958556854811304366673375381267437277496217641842839749633727190008470184074195096936 | 2025-04-16T16:08:11 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.868843 | [
[
2.41821945047521,
-4.20009435325273,
-2.42141942181891
],
[
-3.67411222489383,
1.80021675690868,
0.953124605772004
],
[
-0.00446262975984852,
-1.37056280351265,
-0.87571481319444
],
[
0.891492768759261,
-1.02980943710644,
-1.06789858126496
],
[
1... | [] | null | null | null | null | null | null | 5.417735 | 1.858841 | null | CO_1265611189147108920703544 | 12656111891471089207035446656052796227092166337053815468836964681669442936337412962902402665467465022194016245358647796853438227849881932115318187915417554 | 1702393615766960200679907941478918843613060178278946092341853047207526539589249161854415745927579308073739398688295996976440794816280616243620640643352243 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.13069209,
0.4776334,
-0.01904368
],
[
1.44493253,
0.08077995,
0.01347973
],
[
1.89774784,
-1.28498968,
0.11060847
],
[
3.12957179,
-0.44028738,
0.05281489
],
[
2.44464208,
0.43689182,
1.1380138
],
[
3.08351233,
1.89648852,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903587612565436741517678 | 4903587612565436741517678617081897951669949372903533447004363959534992227648846639807768088958643054814205341305777309674426842418829460121066545862354658 | 2025-04-16T17:13:10 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.291655 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [] | null | null | null | null | null | null | 0 | 0 | null | CO_8166993977107273009975403 | 8166993977107273009975403420620675957648329755485103928576971988722616044675934852402634851267767391980936325890655790985491359056829217799718623923364560 | 10129261949187458107224361638585983478622520545131143034813532997555313674970979365776060954102174270603043616804724176571752206307301409002158549073123257 | [
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
] | [
[
0.2959164898,
0.1337350299,
0.0399347071
],
[
-0.8253213646,
-0.0965356823,
0.8536290403
],
[
-0.9511354105,
0.6852885104,
2.2040126537
],
[
-2.4052707021,
0.9998029519,
1.8342459285
],
[
-3.6083275959,
0.9694116592,
2.6660442479
],
[... | [
true,
true,
true
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903297884928679798909829 | 4903297884928679798909829701346968222777391669526593636468058687012541434210538316637589414253873329018039188370369843376135288412703665051646873666367883 | 2025-04-16T18:59:47 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.165062 | [
[
-2.4156048424138,
-1.12870482131131,
-0.532612232309188
],
[
1.33898334403071,
0.613995475049959,
-0.57339070612763
],
[
-1.21725998499878,
0.676369634520724,
1.75259407529802
],
[
3.67695630051684,
-1.95385559285823,
-4.00374903214692
],
[
-0.17... | [] | null | null | null | null | null | null | 5.776467 | 1.567281 | null | CO_5085386136388197680345084 | 5085386136388197680345084654272230377664931170204440444939074250315478043809448577291686306471772545431799145682299330618486431986427801486970843687389662 | 12167640911896274299249212588708856644563232249324946643287140385407701627564000883006784202905327851199789363527711012178020727790973724456139651898109268 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.09463659,
0.1384889,
0.1405366
],
[
1.33249254,
-0.10381135,
-0.14791964
],
[
2.52639277,
0.56393964,
0.69006279
],
[
3.14418043,
0.35015555,
-0.58449324
],
[
1.92738547,
0.80806652,
-1.36478875
],
[
4.63711382,
0.347266,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903094902555627932157317 | 49030949025556279321573178366902086375748016282106826467825461699791573118031105410361673202706832715053552123672014436380772044385190575918655560768728 | 2025-04-16T17:20:39 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.387489 | [
[
1.48885680380607,
-3.86904467185856,
-0.071021677860156
],
[
-0.0735726834412493,
1.21151901265752,
0.279807894887476
],
[
-1.38507074863859,
-2.7554468791546,
-0.549110879830187
],
[
0.483330550582179,
0.770245212318205,
1.93210061802829
],
[
0.... | [] | null | null | null | null | null | null | 4.146233 | 1.719997 | null | CO_3660317667760013220704329 | 3660317667760013220704329968241624947197749057793277585741819456591558673395385809759970746910193576660970629514834347567666410166778366905803419558779357 | 844681169001923158443431353827842564400991457680589751586363009713320685037581600389930917675626368664410323620183776203918498310521876837823295137521705 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.05664364,
1.04243129,
-0.26535877
],
[
1.46313846,
0.2533622,
-0.08619857
],
[
2.48090343,
-0.05942535,
-1.19614077
],
[
3.35241469,
-0.44093714,
0.00262442
],
[
2.71040947,
-1.6926446,
0.64458051
],
[
1.39144111,
-1.0392401... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903408228040367723052475 | 4903408228040367723052475019613227858984667016815920467999092353082362117714066648696827182852743835270534583773570649038590879869210840865246126175759429 | 2025-04-16T17:38:30 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.295545 | [
[
0.057328115566443,
0.519962384161789,
0.557223711850663
],
[
0.702313008957784,
-0.85420933980122,
-0.737466373737663
],
[
-0.0551541468496432,
-0.698308110330631,
0.947138812688048
],
[
0.115952198974043,
0.0895147830024554,
-1.36750168356663
],
[
... | [] | null | null | null | null | null | null | 2.275646 | 1.143356 | null | CO_2478935233914916083603600 | 2478935233914916083603600672302194682530193684386400867579103461410139353856989154552412151608900633376850282861507806985645909628825236963502748447951469 | 4521884698115859807963266091699218785037480781145774003947048065649419958003647695033930932456185637259759514693068242900495279406266011354490940318697678 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00013035,
0.2190847,
-0.173165
],
[
-1.00814379,
0.56420261,
0.74762994
],
[
-1.28366406,
2.02181757,
1.07002181
],
[
-2.3908561,
1.15391296,
1.85987352
],
[
-1.19823351,
0.12751862,
2.22949821
],
[
-3.77400432,
1.75821055,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903182923083715653723580 | 4903182923083715653723580335948045258742317806355890614807400629547246798085612068113560878473798656225855821959587531023409883408749878050341047492146782 | 2025-04-16T19:03:49 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.455418 | [
[
0.459383229045112,
-2.94784975482036,
-0.265434222673415
],
[
-0.0992927143494507,
-2.09768558804493,
2.33549511807412
],
[
0.273818201647098,
0.295667029592562,
-0.465417526734606
],
[
-0.582665713290637,
0.0101143000934721,
-0.254043918261216
],
[
... | [] | null | null | null | null | null | null | 3.140809 | 1.745743 | null | CO_1185131967543012958721689 | 11851319675430129587216896737369356595828563469034520776681704453199943349405777078738522156763664491782741375556614665210552147339870896284954111282715248 | 4940668873298248725708308133939988630191240709256681732173057342998245620726281189162708475774396225620091914812180345684259041763183132263374057423428246 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.09522651,
-0.11345263,
-0.39134277
],
[
1.57257875,
-0.03185008,
-0.02595396
],
[
2.41386134,
-1.04567963,
0.89122136
],
[
3.62219338,
-0.09240129,
1.21135021
],
[
3.03520611,
1.26038737,
1.41895761
],
[
2.05000487,
1.301049... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903758305036881706561368 | 490375830503688170656136884970255400925093430131775933504472452815119143550752680578136641987888055641672003638352122073754196631751721834045596360965564 | 2025-04-16T18:41:33 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,504.276528 | [
[
-0.16603537019038,
-0.260947396175716,
-0.572588931597591
],
[
2.13469024204879,
0.0651839721212809,
0.28196939739971
],
[
-1.54178047877731,
0.0637854395294209,
-0.867769170036453
],
[
0.987819615259031,
0.915460934765146,
0.717899082238538
],
[
... | [] | null | null | null | null | null | null | 2.816459 | 1.200593 | null | CO_7382996691703482312335451 | 7382996691703482312335451519080966052239796356862552974417663690986431319602131063715054371178722918107390651327020682427572600686726024681949733025203929 | 1187100829104829855560226739089535895046398121727957369005501154516619869592383274786698090926230403946665838910513266196425268192260446071511047774631280 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.14491295,
0.16842968,
1.05159336
],
[
-0.03404529,
-0.15166326,
0.26476772
],
[
-1.08747794,
-0.18046428,
-0.30600624
],
[
-2.52555291,
-0.34003511,
-0.53554334
],
[
-2.85994022,
-1.76105947,
-0.94781969
],
[
-3.18983434,
0.... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903538280069640556234792 | 4903538280069640556234792941316898119253671420407806837522329152083359469894020696717761294604709863918623941927726474442928731596489931961730290506533681 | 2025-04-16T21:12:08 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.563856 | [
[
-1.06502114188816,
-1.11553259822113,
-0.560064664325589
],
[
0.0502366016500867,
0.0522888686982718,
0.253853289036234
],
[
0.0426582860209609,
-0.250719117536258,
-2.64406213961658
],
[
-0.22227576435207,
-1.00265988532345,
0.420887644779048
],
[
... | [] | null | null | null | null | null | null | 3.264696 | 1.639873 | null | CO_3824770335163474238436844 | 3824770335163474238436844988770955987795281394979363445069614197695458566596221556192811398438280108555805132243547121268876637699061659367737654404975359 | 7176825445396197382832691214557666137840485785664227420107441490311552818364464531467151679589740610126714971803970264394397380466586158390522236124940193 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.14879643,
0.22592069,
0.12657925
],
[
-0.5699237,
0.90884346,
1.18176968
],
[
-1.32898031,
0.01738722,
2.20170454
],
[
-2.6313046,
0.59367136,
1.58672365
],
[
-2.67607982,
2.10441856,
1.7094969
],
[
-1.97084738,
2.85061899,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903435977209740232916492 | 4903435977209740232916492999056709225050118207902466426715479126599643796316262654421420936867223443340742511396361462817640600969153751560225921679226059 | 2025-04-16T20:33:59 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.305041 | [
[
0.494283132955035,
-1.61509260211072,
-0.53010951537672
],
[
-0.157556387213619,
-0.97438839672558,
2.1034656919615
],
[
0.0023127490439898,
0.371821679785347,
-2.01245085049007
],
[
1.25530476759459,
0.823850690884534,
0.600977350198986
],
[
-1.... | [] | null | null | null | null | null | null | 3.040063 | 1.618202 | null | CO_7914410085721117545802022 | 7914410085721117545802022144706393465799430743786738221177854623984111189490639167006604743503961043322158333042349801431814614280950491148255912693715211 | 4523493913013393888027721211372130337990904846628686684805353122487016618337029615454010217783567865981404578511647230197643702363545476526426448016929759 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.10135145,
0.95410262,
-0.14260811
],
[
1.46999106,
0.32322215,
-0.1173671
],
[
2.44569846,
-0.07111194,
-1.15650661
],
[
3.28122807,
-0.41328983,
0.06509656
],
[
2.7248246,
-1.66459102,
0.62454311
],
[
1.31617255,
-1.1242978... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903507298491965390928818 | 4903507298491965390928818949749130366352511708535908416867554580593636959057826335019892855840392009489058935812506167784156116117645716764019146894062420 | 2025-04-16T17:54:49 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,502.120848 | [
[
-1.94166904666791,
1.63319714469219,
-1.47659832719598
],
[
-0.494918766987774,
-0.983586133822989,
-0.663449733468077
],
[
2.56907313650618,
-1.23509295272313,
-1.62717513301672
],
[
-2.75127663540941,
-0.115739167296728,
0.742341835673496
],
[
... | [] | null | null | null | null | null | null | 3.282269 | 1.822919 | null | CO_1043843015842019753613023 | 10438430158420197536130236314294812975891900803744730396165094055713103495276678793959541902287796606704628475033570034757505980678027149237740967769357929 | 297457684949057036232744042135789804757435632001229993993591531669778166556795434572088359216739788089510776603320771212960474332724044094952334429952977 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.13309244,
0.81048457,
-0.24474437
],
[
1.51315856,
0.36746406,
0.01434981
],
[
2.3282123,
-0.03495079,
-1.15082627
],
[
3.39840192,
-0.39744141,
0.04360351
],
[
2.64467123,
-1.6930603,
0.57169954
],
[
1.2619499,
-1.05768435,... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4903479461175925365996396 | 4903479461175925365996396119196110653171651803306820092372970350341353602817656142308871525511652405274719669815567248158367086737273718359602324837204284 | 2025-04-16T17:48:35 | DS_ngsaypfb9rnj_0 | 1 | FHI-aims | DFT-PBE-TS | -11,503.354374 | [
[
-3.37365338854988,
-0.428038858251129,
-1.02333374424389
],
[
-0.528764492261193,
-0.202197132003892,
0.566270700117859
],
[
-0.297981133184164,
1.00264342620203,
-0.569392079787056
],
[
-0.715494610247213,
-1.58961613274645,
-0.37498474331321
],
[
... | [] | null | null | null | null | null | null | 3.551333 | 1.451911 | null | CO_4269149801113820408173352 | 4269149801113820408173352668235779070843108590708888270918761942592409118107032884193592514001019923362388878576026349700640395924222562525566599352959497 | 345010494944687174294007310535242308671034395463363929088733880794267163322565249934640168423719298615413090446546027702704452690637032007622728021281198 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.88549947,
1.7531477,
2.67312622
],
[
3.14859237,
0.92572679,
1.64959769
],
[
3.46992418,
-0.50150034,
1.46039774
],
[
2.61296777,
-0.35320401,
0.28136739
],
[
2.6305189,
1.16870096,
0.28976941
],
[
1.52212897,
1.05355128,
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"iso17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |