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 |
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PO_1000801263553484064770443 | 10008012635534840647704433529021361786338194098236532565371526645181325678260440528795896233244601637631353971478959052381818166677624438992379757498074785 | 2025-04-16T15:43:48 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -4,209.722089 | [
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PO_1000874393318991553458343 | 10008743933189915534583435842661216185561733952779218152759341935364556200947530609764075305735254497598209302154766016971301287707631462727990886258707294 | 2025-04-16T15:23:10 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -17,617.847715 | [
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PO_1000890749848496030088100 | 10008907498484960300881005625720080294012305300922710732656727714579400743047940163477251227350080559117042616247261098096951705925172127225315728734258277 | 2025-04-16T15:44:21 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -15,552.900793 | [
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... | [] | null | null | null | null | null | null | 4.890609 | 2.605809 | null | CO_9044677876337866172169905 | 9044677876337866172169905558434518117481001548251654730714034502008393212708740982536219576784181437376144765977654555135484530160869141630148236819907960 | 9663909542568622540732851515667096208212720909377853771574642039601337594948694667693194441648174445380352727805277736760955687324658288401581259275977046 | [
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0,
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/4306/MD_1140247931187765732644306.json | null | {"MD17-index": 74976, "hash": "11402479311877657326443066177495643427660045538573344925751471179832771975403622899601988564911043387592106176395093759340595052691783082052625797394206956", "id": "MD_1140247931187765732644306"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000824951998428330309418 | 10008249519984283303094182560417102231384541947346855939213402074675213157226411258892232565654031280675450443651648553876998047749265491503187617242417283 | 2025-04-16T20:48:21 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -11,266.545331 | [
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... | [] | null | null | null | null | null | null | 3.352161 | 1.799233 | null | CO_1204799701876870506922586 | 12047997018768705069225868413684643503049418645445548427880118598015562418744012916735885299123576970660311955950422773759542279662680307525001176984551213 | 2451186691398757123898701892307017751700789723920506648803644339404016085131327509233944369961141252942268673038122507977558053992600888542005332583964587 | [
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] | C4H4N2O2 | C2H2NO | A2B2CD | [
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] | [
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/5957/MD_8391001904656717755795957.json | null | {"MD17-index": 62753, "hash": "8391001904656717755795957724160589932494090393120677351378590890730428318130677522968790165065969092632043186041029565989107487592770433605600087509084515", "id": "MD_8391001904656717755795957"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000856811467960104863189 | 10008568114679601048631895069557932582514478172911041013037658150419732354366649555895681378427602565508063964724190180428597812836637060425512551934866794 | 2025-04-16T18:28:20 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -7,373.0481 | [
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... | [] | null | null | null | null | null | null | 6.571879 | 2.719232 | null | CO_8896884553560796647246747 | 8896884553560796647246747788042078685687468906311478505711321354846612168724657079415896303967808428110836832864700916355181503945494019664764238207254723 | 4209290791325308640354958374600888504296908282416371424899100445374692313091791145118322715622106813032966075672301798164450732934998378967552752812461738 | [
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[
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PO_1000813887501744236957795 | 10008138875017442369577955301748584948183523048637748655981946612882300882433302424240548082262669634781208869846793660184835686968302914220078249326714199 | 2025-04-16T17:48:04 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -6,306.437915 | [
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[
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0.7049608526160... | [] | null | null | null | null | null | null | 3.357651 | 1.661767 | null | CO_3567731817055766527705666 | 3567731817055766527705666155220349364506122628711061881493079068854819178564647372216520655135049164676671277073609475776509228576334109264040991179671476 | 13132665578842796176330628617190425284292136411727785739945268611720172595920409127238019726556350287430239074885447467532964278703675533179607467627150394 | [
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PO_1000833045336893741241608 | 10008330453368937412416088618602793317950861523955636810700738829013617548861209284069193513882580402787717292974479386029370951732884846947216921276883946 | 2025-04-17T18:26:41 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -6,306.373016 | [
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82.0... | [
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false
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0.5,
0.5
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6,
6,
6,
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1
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0,
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[
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1.77505427403241... | [] | null | null | null | null | null | null | 4.191423 | 1.759773 | null | CO_1222354244380464913854035 | 12223542443804649138540353263645138554199430348004776863650199040390793696851144562797939264674883780185542705254368858157901247785531717883210465585997783 | 10763335962061232196379698206019073504853094644887924117810770611039555422065612434326186021474756912770671556225948038978335214053041946605819212770842378 | [
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[
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[
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[
5.54201656,
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false,
false
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1,
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1
] | 20 | 4 | 0 | [
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0
] | [
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/9334/MD_1032447189636382785199334.json | null | {"MD17-index": 30968, "hash": "1032447189636382785199334622276446120329939611088421571229057429012901857780885062295663191578425649549796413670716557129194958168599310251650486095226218", "id": "MD_1032447189636382785199334"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000828947039229331804379 | 10008289470392293318043793309255860480599975369541472351208571769374727704504604918263206467660043622117526850874753090756843070188783238757927567605373507 | 2025-04-16T21:56:50 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -13,472.344805 | [
[
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[
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[
0.3155340824947253,
-1.4405806729047743,
-0.54360375404516... | [] | null | null | null | null | null | null | 3.845535 | 2.049873 | null | CO_7952371313559452001072737 | 7952371313559452001072737673941500100034231181974781972656262340576345696786947696533997812631808274324042040412952777386624795823255038057882101816057482 | 8900733317423006046398627272001895325741833313856432043791263243493258048464002824178724555882877129083150371708208012020585793078552248837264324223626823 | [
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[
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false,
false
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PO_1000857196776260344679175 | 10008571967762603446791756824863737251948796981588915378721940777676314440408631343173143812943239654653533961651275148107752907721078277615098283403878177 | 2025-04-16T21:57:13 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -6,306.625475 | [
[
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[
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0.5162313763672369,
-1.0501193936... | [] | null | null | null | null | null | null | 2.076151 | 0.935895 | null | CO_7638692526098023319708328 | 7638692526098023319708328236550345770932956372530657063781676111398986909331155606354927578043255582472554812531695052038995530251172225358464955022724159 | 6790815498315571333880394331608691149502562856303059812282713912235454756109435840251749950830049523358105084228415185463716073261393105324692492344750965 | [
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[
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144.977,
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[
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144.2... | [
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false
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0.5,
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6,
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1
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0,
0
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/2974/MD_5031506673403506475092974.json | null | {"MD17-index": 411956, "hash": "5031506673403506475092974691419332037332917862461480228776614172179569381760082665514179235934044426183398439810306140193124433124892637876460363526506152", "id": "MD_5031506673403506475092974"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000833968044921376146512 | 10008339680449213761465127787937572787103209109561235426653413595005019137458472457449345826478187331977866120039781980122938953373418038454194469616802844 | 2025-04-16T17:44:53 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -11,266.56014 | [
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[
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[
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0.03223669953449... | [] | null | null | null | null | null | null | 3.340783 | 1.802585 | null | CO_4383401484255201573888879 | 4383401484255201573888879089233523749766807383002522294605585626489277373226728982788238614322573272685374172603836893815439026420352134792534348508216687 | 8244327534799302226452278558048725406013525712700317033265220529018217110987180039776710205487547245265596920661241996856360288131595899424036375696040006 | [
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[
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[
0.53942988,
1.194303... | [
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false,
false
] | C4H4N2O2 | C2H2NO | A2B2CD | [
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1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
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PO_1000841626403103756797030 | 10008416264031037567970305846625234143807945327887610416852314670145329311132481959834661293171655554554592722772454274431235707219340618648049967168428165 | 2025-04-16T21:40:11 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -4,209.465022 | [
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1.0139245319129775... | [] | null | null | null | null | null | null | 3.645419 | 1.859071 | null | CO_4314327919261586305377505 | 4314327919261586305377505704056986634870489364374450681285009512027913316411447908319345689694723399574846245738887931254428557409884518430631055012702865 | 10308488321786473493289139027277342301618402190695958506182977140665302247493122689607311599670751667936287556299211035612276862767963886697521521459967015 | [
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false,
false
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[
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1.3050583293622857,
0.8521763170999496
... | [] | null | null | null | null | null | null | 6.652881 | 2.454143 | null | CO_1005595108267522571377227 | 10055951082675225713772276732199927494416264400219303425240380347856121492983001888570398118889432693143785652598327378312877435894497395802843319460699409 | 11371873870876090884791968283629890953714626964317206723666889874245973876995754429183556551383361772216889633048185699986787439612812167381355329949337960 | [
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[
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[
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1.77023... | [
false,
false,
false
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] | [
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[
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[
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0.5130193483697724,
-0.0724841343654289... | [] | null | null | null | null | null | null | 2.913908 | 1.505515 | null | CO_5997443724416334455300486 | 5997443724416334455300486716995813295886206068065230460601654322630020984503475133737405091220664651486313908491028511980496692002760868108516172290214163 | 9967555555725636108764087700430084450025517026771775796267515633199501659395766082749648017143699412276719750866310982553564511647826943551174106687861565 | [
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[
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1.99... | [
false,
false,
false
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[
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[
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[
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-1.6876983636496483,
-0.611523717159... | [] | null | null | null | null | null | null | 5.249864 | 1.956555 | null | CO_2521452488464567811046654 | 2521452488464567811046654209076442910680135389082237881206703606490636335151930841582554499424851746060244877037450522135857806874775125053519175998232035 | 2094204299401951251535962763538891766835608936435003786107827156559022443764950272810054513878359069013375516950530358403634818690703738338788722511649363 | [
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[
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[
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[
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false,
false,
false
] | C7H6O3 | C7H6O3 | A7B6C3 | [
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] | [
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8,
1,
1,
1,
1,
1,
1
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0,
0,
0
] | [
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[
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[
3.0670167398856942,
0.08668536662816916,
-1.61374252972467... | [] | null | null | null | null | null | null | 4.039894 | 2.159458 | null | CO_1113784053132246266331434 | 11137840531322462663314348646242689062278042655308822823252310242407905668668888912488703574360152622122812166779140613268873435528299520664724615554978287 | 11916459830642287218236431826266591632445132273508671755416395264666635042347194892452919654080823226170082548302322304020173342281581084254807512440120048 | [
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[
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[
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[
0.8543664,
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false,
false,
false
] | C9H8O4 | C9H8O4 | A9B8C4 | [
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] | [
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1,
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1,
1,
1
] | 21 | 3 | 0 | [
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0,
0
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/1270/MD_2095466481165920189041270.json | null | {"MD17-index": 91594, "hash": "2095466481165920189041270486303140298055503376140219124037117180454741308911565291337201859226806680885399689337953567439448441546757056085409405670640565", "id": "MD_2095466481165920189041270"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
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[
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[
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[
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1.1130512619804809,
1.126036927... | [] | null | null | null | null | null | null | 2.520487 | 1.379914 | null | CO_1146688527232612649528880 | 11466885272326126495288805899431282574498689492387555089130472617893101096252756491540624987141984373261270113795693708160309682990039039789535583541961234 | 10062298627517553997169994543848370438484301245671487376699022058842502697550984129871189259235718530395761356488151039889211237055185857364447054251473720 | [
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[
0.63121561,
1.14202... | [
false,
false,
false
] | C4H4N2O2 | C2H2NO | A2B2CD | [
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1,
1,
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1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
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PO_1000858333265026979626704 | 10008583332650269796267045108702245545510798768121660094527213322094348085070208573162343902145517910657798933581420881767058018900035620717986412258559048 | 2025-04-16T18:16:44 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -15,553.536349 | [
[
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[
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[
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1.8590660017053393,
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[
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0.4148... | [
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false
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] | [
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/3208/MD_3448308877973827777473208.json | null | {"MD17-index": 20366, "hash": "3448308877973827777473208475353634862414661052591911163836867357937520553608586015112279851751928580550214209426541154164869359131981833864618180716423302", "id": "MD_3448308877973827777473208"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000856740504017819984140 | 10008567405040178199841401907677355299536625550909531710904061532519308947433515993827765570628944903989948387856714389607284105209105609281806207590290786 | 2025-04-16T20:40:07 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -11,266.612448 | [
[
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0.20221964416812105
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[
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[
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1.3324162060173044,
0.05352754360625018... | [] | null | null | null | null | null | null | 2.822462 | 1.817097 | null | CO_1274191507742591496966764 | 12741915077425914969667646492772881548133291474182024519706480602053642871174098875290727164020459016247001859670842469832095601100130985574415520877358923 | 11974375509961035190854380585013728040724741256589245461916768677571598240435212776245915149064085442368088723797101765410478125504053759628419146170886221 | [
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[
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[
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[
0.59885352,
1.20934... | [
false,
false,
false
] | C4H4N2O2 | C2H2NO | A2B2CD | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
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6,
7,
6,
7,
6,
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8,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"uracil",
"rmd17_uracil"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/7992/MD_7207525139479100326357992.json | null | {"MD17-index": 133369, "hash": "7207525139479100326357992895623762542268848762505814047661093803401630140395850993105768716410727206848759689041902147030489164496123768757617900815703890", "id": "MD_7207525139479100326357992"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000893096233350809400240 | 10008930962333508094002400024056188638073652075860514465043112231147546646710550192079838332644296130554276352840346956514654627951102429404032103365772531 | 2025-04-16T16:57:01 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -7,255.08384 | [
[
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3.898132326664025
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[
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2.730472166428878
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[
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-0.3224030422... | [] | null | null | null | null | null | null | 4.38492 | 1.924764 | null | CO_1183649744365564149906099 | 1183649744365564149906099570966362206092390809523906978637753339256798032451050726152903258826401171379298147400850891769822047638496106186613015667429683 | 3307485448676245574540247000689289387880899774924858775442637574591274334525970220956954778677260533346760103722527448741439455702292117909780452546606967 | [
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[
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[
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[
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[
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2.09646417
],
[
-1.44387008,
0.6... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"rmd17_malonaldehyde"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/7611/MD_1201492589432763398567611.json | null | {"MD17-index": 859186, "hash": "12014925894327633985676111655426713969864800861465808900062275382618951907831553487050105226688002775429858351444261753584893819191365710827405526137655799", "id": "MD_1201492589432763398567611"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000888228112675896427619 | 10008882281126758964276196349712389482841900274772066449708628428182024842528023726583511110033770601149427732027003753655292640746483802639441862492649897 | 2025-04-16T18:14:38 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -4,209.543391 | [
[
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0.1061004365373446,
1.89806655425396
],
[
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],
[
-0.4719752314537197,
-1.520534890953472,
0.7920754392380658
... | [] | null | null | null | null | null | null | 2.588147 | 1.340766 | null | CO_6439097439666970983729828 | 6439097439666970983729828270031511543751956459182182327391761971796531039970810329108230249456207752406460366451271173266592523772654592218274406638413259 | 7554010817524749121172867764121880389212102318801563959333616632294714626562719721139300082427496017335987326755948588291649448805472091907342993991085785 | [
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[
0,
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0
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] | [
[
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[
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[
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[
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[
1.36445226,
0.20610889,
-0.43698112
],
[
-0.4856067,
1.68473... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"rmd17_ethanol"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/8399/MD_9828666466750250335298399.json | null | {"MD17-index": 469103, "hash": "9828666466750250335298399567228009764677472691368507100296324852068558081958648455434141002245182101481934645486568348281064511431690897871196560191979063", "id": "MD_9828666466750250335298399"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000879141302400441033397 | 10008791413024004410333972811155218399152015300734701346007098699909123857582086212481832946106232294708219933615950308446773091126458888579115352842705343 | 2025-04-16T21:37:22 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -13,998.678975 | [
[
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3.624328074349732,
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],
[
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[
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1.076842927673764
],
[
1.8787229610180123,
-1.6910292280441122,
-1.41086864259722... | [] | null | null | null | null | null | null | 3.915347 | 1.821273 | null | CO_1356821210061587632002265 | 1356821210061587632002265141705528304859401285794050482873575881057325197766839498366640086124644447678169706454561491491376796864546949038458298070407071 | 237108753129991229053407944302776427990837852445541042075610768019141920334852169858212899647115615445762840086821003575447707577010581847271858518826446 | [
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[
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0
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[
0,
0,
0
]
] | [
[
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],
[
2.34690486,
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0.03876013
],
[
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1.14482358
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[
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],
[
4.56062943,
-0.79761105,
-0.87067285
],
[
4.95533383,
-1.7039... | [
false,
false,
false
] | C8H9NO2 | C8H9NO2 | A9B8C2D | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.45,
0.05,
0.1
] | [
6,
6,
8,
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6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"rmd17_paracetamol"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/3003/MD_8685864900571187545953003.json | null | {"MD17-index": 88187, "hash": "8685864900571187545953003423122853969675883870434377654214344398533195629488546537813498723265311186093873576976035852489140058722357582886340601656807856", "id": "MD_8685864900571187545953003"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000843538056587131961672 | 10008435380565871319616720797419360822731588097891532074414665004578550111850040147344650263904404573864148752655452171109271724550856337402561260782967613 | 2025-04-16T15:42:57 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -7,255.188008 | [
[
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],
[
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],
[
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-1.794412316869206
],
[
0.5916593212282931,
-0.2729839160783245,
-0.269686630293... | [] | null | null | null | null | null | null | 4.222308 | 2.058088 | null | CO_7882354239538244724216473 | 7882354239538244724216473417401993869929881191580730051403943167445318163493687042488489424326299717389576670591293213112828222565162851546710260241891303 | 843284173151154902733124264388954933756549964005305353308549713531303685284539552133948421249019481138043368754148223056373911651532912714526268965505050 | [
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[
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0
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[
0,
0,
0
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] | [
[
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[
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0.14224207
],
[
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[
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],
[
-1.41659078,
-0.15285552,
1.35128312
],
[
0.27277236,
0.97231... | [
false,
false,
false
] | C3H4O2 | C3H4O2 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"rmd17_malonaldehyde"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/3103/MD_3651100696110791315783103.json | null | {"MD17-index": 833956, "hash": "3651100696110791315783103930242575147105458761429377430267808436679536971360632738002937850223509858107165097393834258940098037700152296466531733016215313", "id": "MD_3651100696110791315783103"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000805965671962542976907 | 10008059656719625429769079094571436425588519624668075629795253581471533660886070991728630371038281509245536132940144389247892470446862676043488620436748081 | 2025-04-16T15:44:31 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -11,266.83375 | [
[
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],
[
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[
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],
[
-3.058959621884754,
0.4574277229913298,
-0.38461716134414
... | [] | null | null | null | null | null | null | 3.116794 | 1.46552 | null | CO_1307592527653160351515667 | 13075925276531603515156678879080780183377611633298455821551650113914035289964431735752524896931458229795286853359042886438380588039829239157861688278455911 | 10870903858121335299076510944462204503738038772418444369046629082560040411341780685524252714342970018606825781492736527440958484244152288578810463155876624 | [
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[
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[
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] | [
[
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[
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[
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[
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0.08405529
],
[
-0.73377829,
0.5127424,
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],
[
0.46301595,
1.214414... | [
false,
false,
false
] | C4H4N2O2 | C2H2NO | A2B2CD | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"uracil",
"rmd17_uracil"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/0366/MD_9928467404592645625610366.json | null | {"MD17-index": 5461, "hash": "9928467404592645625610366426600911200825922969336185225255554525048196692542930971424663277442899773186845925296947431015992422617865826239017473550495857", "id": "MD_9928467404592645625610366"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000863189245960112329865 | 10008631892459601123298652094461995688226600765340434116629799435319488386675449893215362147516438573866211735633168244443688560282572616140303193387248753 | 2025-04-16T16:54:28 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -15,553.408191 | [
[
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0.4672183817173362,
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[
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[
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1.2082369019836001,
2.534424095906372
],
[
-0.5477799972222653,
1.4220469772251798,
1.269806496925139
... | [] | null | null | null | null | null | null | 3.603913 | 1.968408 | null | CO_1151992875165144363329830 | 11519928751651443633298302230368406221392957880030992304457168269571019898060258998039904896354952767019691135566226042817527022867908976042567535830308275 | 1149066344816658064072677433612782405277035205411688703748094861063244958643436651993147623256707571764180348791670595687276830126457441433454970727342067 | [
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[
0,
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0
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[
0,
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0
]
] | [
[
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[
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[
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[
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0.72284211
],
[
-3.5761608,
0.95855769,
1.15323816
],
[
-4.45815567,
0.0447470... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
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7,
7,
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6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | 0 | [
0,
0,
0
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PO_1000850421640647256262529 | 1000850421640647256262529334741902272061391106076075181345894276118949191313566893382535303340817687320539040791585464630048919556434809864555883684577503 | 2025-04-16T17:21:01 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -10,478.654756 | [
[
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[
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[
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[
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[
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[
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[
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false
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1,
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1
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0,
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] | [
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PO_1000907587975097647630534 | 10009075879750976476305340569334410837146857898090329007488334988652375538264734405185049907824865751968237946507979445514412687529325546724671213292285679 | 2025-04-16T17:54:49 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -17,617.973207 | [
[
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[
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[
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1.4835691610208803,
2.01530773588823... | [] | null | null | null | null | null | null | 4.65796 | 2.068164 | null | CO_4628311897769340029886904 | 4628311897769340029886904502730533012074036426340255156570193743843575597670146104861411129853010972092825530769056407238790193087081974297200370138272333 | 1937522496576887250124091258511494572104715584478792705031949955588634196076984478287530018831267332813550639360371445874097778041901561430929854865908419 | [
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[
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[
0.75518823,
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false,
false
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] | [
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1,
1,
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1,
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1,
1,
1
] | 21 | 3 | 0 | [
0,
0,
0
] | [
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PO_1000914893775556085031629 | 10009148937755560850316292227686473448606819658163672976146202261415501816569009949619056323114784763507599420934971008625973951902049276434394570096314078 | 2025-04-17T17:45:49 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -13,999.270838 | [
[
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[
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[
0.8381345960892607,
2.3246508586180603,
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... | [] | null | null | null | null | null | null | 3.52423 | 1.870646 | null | CO_2107349964064530156930771 | 2107349964064530156930771940103663041655241588141210182189886221357695931614828233085914552294638296840898376139257898510901899732069568947924524857000154 | 12051916468706024322347902191047387982771080972022848611339579917817921825472897253021204263235888231724663296249351481513360346856356239690192500858349846 | [
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[
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[
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[
5.19337079,
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false,
false,
false
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1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/9451/MD_1110920949274815986329451.json | null | {"MD17-index": 77131, "hash": "11109209492748159863294510452620422814630044150007625021757973580251875623561777776321170473536385477876616776939084729479565957332184948447586633531607859", "id": "MD_1110920949274815986329451"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000960230119392550695524 | 10009602301193925506955244602356212657498914069003749194174400476122618508750156432860562204405631493087115623592712558865129544673243067394761054829331756 | 2025-04-16T17:14:02 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -17,617.931331 | [
[
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[
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[
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-0.663765143446... | [] | null | null | null | null | null | null | 3.834698 | 1.997466 | null | CO_5505567243605086986205923 | 5505567243605086986205923923788833999233856452260652457423187599937994482194095583862599122397198153370717073814663476482294930217359847423364279239505071 | 13175947065241376784319413214425268769658440202835536865507765021542687543336242165738793633799438685554293892274299728534237192071805951757341179478183554 | [
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[
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false,
false
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1,
1,
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1,
1,
1
] | 21 | 3 | 0 | [
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0,
0
] | [
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/1614/MD_9595436415534376108011614.json | null | {"MD17-index": 65636, "hash": "9595436415534376108011614712702502625938522820478437509948165884062044593351853896745200113861413857908722871599989168185372446369732571364356918698162504", "id": "MD_9595436415534376108011614"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000905224862192346674944 | 10009052248621923466749443064065344649294144622924205338682178544097562651127425885466129888777767951578050685203403982088756215867131485964027832237962357 | 2025-04-16T17:20:25 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -6,306.462723 | [
[
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[
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[
0.2714722615726658,
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... | [] | null | null | null | null | null | null | 3.198421 | 1.816593 | null | CO_1688008337914489271829397 | 1688008337914489271829397945505493514159866995368337810336810300201145641325039672833444303121579839261501830709898477583958375938252951027553366717875386 | 3689798339121513650891144344813076107239651681940937457720428238684445992721542339412172188837145423519877794781462874771498991340209008237717744320335397 | [
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[
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[
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101.2... | [
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false,
false
] | C6H6 | CH | AB | [
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0.5,
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6,
6,
6,
1,
1,
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1,
1,
1
] | 12 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/9774/MD_1909456610340374790809774.json | null | {"MD17-index": 276055, "hash": "1909456610340374790809774842827603251916006186796759266820957789046302852060777097096111243371788286939291174531393432485758023389069362348803198336505515", "id": "MD_1909456610340374790809774"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000996816242129855678344 | 10009968162421298556783443116148072966002564995143397622893528034985345726213745931893388683464792744932134648601052857693715798468176168735722661468978560 | 2025-04-16T18:14:35 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -11,267.074436 | [
[
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[
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[
0.9491921713142268,
1.3329924931229589,
0.3530349104572479... | [] | null | null | null | null | null | null | 2.262951 | 1.209786 | null | CO_2836628672970631850101576 | 2836628672970631850101576973594784463213437071745229767104151017263902184187592510280170516036555717558824007682460938985029078284948228524382934344886683 | 6957793742462430532360196166689609821194851003376007976970656835692247877296731172317200549575497256287130640688039660785168212078542756308201012244317921 | [
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[
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[
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[
0.57565343,
1.23367646,... | [
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false,
false
] | C4H4N2O2 | C2H2NO | A2B2CD | [
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1,
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1,
1
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0
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[
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1.510403406766... | [] | null | null | null | null | null | null | 3.068689 | 1.891922 | null | CO_6363757566974930703599562 | 6363757566974930703599562162404469826477868075736589934311445898155323351565874256531887793716372418492176787345866252935701742595266815246782767365976288 | 11874743488012683125082797617136283667746166144662776576439348430479069635901515272569567855095346776443185191640124641852835619754104327099080726160371938 | [
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[
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1.7508103... | [
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false,
false
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1
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0,
0,
0
] | [
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[
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[
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1.152954... | [
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false,
false
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1
] | 12 | 4 | 0 | [
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] | [
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[
1.14808405,
1.57704... | [
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false
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] | [
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[
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[
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PO_1000911867269219729608364 | 10009118672692197296083640937767651720235311385124881312298306870982984268225499209306466759512795805581777854685801219353852638951526267888463051970400813 | 2025-04-16T21:26:02 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -13,999.126564 | [
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false
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PO_1000919049847137342829636 | 10009190498471373428296361249897604221990615840718507695493444078186707460949395182153492683960472974602689490912733524593125858691206319012561811859749035 | 2025-04-16T17:44:15 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -7,254.82312 | [
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[
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[
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false
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PO_1000956355375044784972510 | 10009563553750447849725103993197439940354084497147249468854059782257099824129686029677517799417500111931410563239894259548520527290787042789479626164441385 | 2025-04-16T17:54:49 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -13,998.989084 | [
[
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[
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0.4377908697068811... | [] | null | null | null | null | null | null | 4.542118 | 2.216291 | null | CO_1007697175713218769678717 | 10076971757132187696787170066766549085781731636650368678977511356829310182153543676424404355829439662550223381586002542524867765215511749739052844523589431 | 50402752800833724630575275725299854882722745479975126442020656209593401254959170068792336417278890420103683389811171520260321274483906224071026011319996 | [
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[
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false
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1
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[
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[
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[
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0.14192963594355... | [] | null | null | null | null | null | null | 5.205164 | 1.842551 | null | CO_7819495494073632434052754 | 7819495494073632434052754999744597495653666036160397457399460830296775435188432394189608810286364921743379240723950524076665661946806234785170820548787573 | 11394098328585161302756587328312863421723221565361218176014242997051867782000568273826289742063833146873691524776383895164348833739642316398360828237889993 | [
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[
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1.43... | [
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false
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] | [
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] | [
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] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/3612/MD_6317361967307837306093612.json | null | {"MD17-index": 156613, "hash": "6317361967307837306093612595212424712577972430020420231162957761949773667682334668354642625320832823332845585801269493421037049036252529237598960186650168", "id": "MD_6317361967307837306093612"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000967659850849613123703 | 10009676598508496131237030344852821891144855861493979207417621891193103619480203417240018359816766460011873107635344187721439245406234027505735054898431145 | 2025-04-17T17:45:49 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -11,266.614899 | [
[
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[
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[
2.1308855164969294,
0.9801963353231171,
0.048914212859059... | [] | null | null | null | null | null | null | 4.072575 | 1.977948 | null | CO_1883113689179585663680146 | 1883113689179585663680146266770032750513816084624647174263007669688880756660778501583333842443728196930557711939244992992255219835137883322443762199451066 | 6186836780877623054311260229298724460542283415189143689055998470885753687979742569622743288432062217406429216551862568034735070522161931184290693090931319 | [
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[
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[
0.5373414,
1.224019... | [
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false,
false
] | C4H4N2O2 | C2H2NO | A2B2CD | [
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1,
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1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
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"rmd17_uracil"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/1981/MD_4575734523778900019361981.json | null | {"MD17-index": 33486, "hash": "4575734523778900019361981770527125746223859744520498301761890953767773385403661066225778440343047033168017145554878315907405273429630287891752070226579267", "id": "MD_4575734523778900019361981"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000996259479806685138345 | 1000996259479806685138345397539572703802872765532337591502415334634740010726134334680423900203711007373758845466821878188593253305196831251665046188231494 | 2025-04-16T21:31:28 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -13,472.537714 | [
[
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[
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0.151388570914... | [] | null | null | null | null | null | null | 3.335364 | 1.928156 | null | CO_7936369419060645699229510 | 7936369419060645699229510570899732251913706919452690637803496480957849942610235208942073616298108662742759752861635874368625061869082972142362666570685856 | 3596770815253020991779642890919611552566636226303076726352028294652126436853045207575554060691407550334824586800009031183378398910397556806686384399567690 | [
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[
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[
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false
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1
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0.273893880977196... | [] | null | null | null | null | null | null | 3.421521 | 1.452124 | null | CO_3198351550341580744187752 | 3198351550341580744187752617050798908881814727436263340039580160492796129997818730173637089242496966466505038696703797021816202635922740303405467959839624 | 3489714026893612854620847463182076434178362108316914186521607435145687440517159297402525502370280712919160058120236082650601819354279775421835749457165776 | [
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[
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0.33470422909844594,
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[
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0.4483417... | [
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false
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PO_1000937527080334663321335 | 10009375270803346633213353944433741204833282920219254129416317805784332805522139623813878066686540541125195493191300445855505317029395413269099558688714762 | 2025-04-16T21:23:51 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -6,306.584359 | [
[
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[
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[
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[
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93.937... | [
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false
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1
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PO_1000934352086549043842046 | 10009343520865490438420463336730728542546513507929071736973594672406768994011647879314359577062720490802051934825001096770574542297847400980432836865433468 | 2025-04-16T19:01:02 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -6,306.494803 | [
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... | [] | null | null | null | null | null | null | 3.090333 | 1.453389 | null | CO_5842603219241594963193460 | 5842603219241594963193460987282780748310133316085922286750901077245831414046796021823046728970500319624496979909542441961310641325088154626241529802174107 | 9753385030021819687933982562360807199608097035110918524434398838302979113167222186753028863740844170078710373780282263794302004027955078184566953958402913 | [
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[
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[
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107.8... | [
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false
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[
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[
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1.4204... | [
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"rmd17_naphthalene"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/0171/MD_4287144831122635872390171.json | null | {"MD17-index": 68343, "hash": "4287144831122635872390171827862352128497706467615885010269145736845367066727045615918641143457031001127308597197123610645098354625300458689899399311548757", "id": "MD_4287144831122635872390171"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000999639566117896687919 | 10009996395661178966879194501673853139723950079728666579393356349827176174224462429106560202822122781559702432004443638113381873406670806267263837035713 | 2025-04-16T21:43:16 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -15,553.302631 | [
[
-0.5103238550360266,
1.6740934216766528,
1.4309636150771965
],
[
-2.5020171379078104,
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],
[
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2.4287856866416515,
0.6631983694230413
],
[
0.4267214984390432,
0.7629281774931425,
0.728424279021530... | [] | null | null | null | null | null | null | 3.497227 | 1.700943 | null | CO_4383110925755874215575881 | 4383110925755874215575881969594769402143986814764658516158572344452902711726702853941274941954717640252737259423213805022435920855365544707102277825626996 | 7354431707688647305675934756441539233514969532781368111469425421379834226839472203154644823522106325968859068829280255202870448851106147662920722111913736 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4113857,
0.22120318,
0.23349191
],
[
-0.34126132,
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-0.27972002
],
[
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],
[
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0.90247026,
0.52055033
],
[
-3.49020359,
1.3200928,
0.69283161
],
[
-4.50621251,
0.57267... | [
false,
false,
false
] | C12H10N2 | C6H5N | A6B5C | [
"C",
"H",
"N"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
7,
7,
6,
6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"rmd17_azobenzene"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/5508/MD_3488250024559843817805508.json | null | {"MD17-index": 89159, "hash": "3488250024559843817805508967929148222397505286322983617601077343208289596688469206140489144719797459044169154992311210482423659381084236066093783041588999", "id": "MD_3488250024559843817805508"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
PO_1000992748146341629517153 | 10009927481463416295171539686714062606537103972403911213163102414098223553684542084438813705666112905834179484329101150675228788396827075738746308280842911 | 2025-04-16T16:06:23 | DS_8rafgy0ly6bt_0 | 1 | ORCA 4.0.1 | DFT-PBE | -10,478.322753 | [
[
2.1055885848680114,
-2.7849516353407293,
-0.38919866183181456
],
[
0.36897904226126094,
1.155737542608416,
-0.03045610761805767
],
[
0.9525954379791249,
0.9059332031253321,
-0.9989746971978312
],
[
-0.7679767960380816,
-2.6866188619887876,
0.293931363586... | [] | null | null | null | null | null | null | 4.150911 | 2.03899 | null | CO_7396503412881933724421121 | 7396503412881933724421121739951979437395869499085255921533421553795442601546323606312625397880336872398886856531971303199052967132158907142925687181810498 | 5168385271802571413821140386100634121921292587133187578360255698687651342983725028996510659203645808433763127401578860138552388845636301077533299890933230 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.19394913,
-1.47699935,
-0.30710845
],
[
-2.35866355,
-0.91788126,
0.10818634
],
[
-2.45250521,
0.47196262,
0.28532798
],
[
-1.32793885,
1.29989726,
0.04846187
],
[
-0.02529952,
0.78054921,
-0.12555873
],
[
1.15094871,
1.589... | [
false,
false,
false
] | C10H8 | C5H4 | A5B4 | [
"C",
"H"
] | [
0.5555555555555556,
0.4444444444444444
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 2 | 0 | [
0,
0,
0
] | [
"rmd17_naphthalene"
] | null | data/MD/2383/MD_6344983366226103793702383.json | data/MD/1510/MD_7277310430107815138701510.json | null | {"MD17-index": 32992, "hash": "727731043010781513870151029022680741823131815850009388817069776170419080209037011326604195548518023770796653575387052572554235524902796488189225407895137", "id": "MD_7277310430107815138701510"} | {"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"} |
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