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_1001660190403643256343417 | 10016601904036432563434178051741348095445660980976639038265894723677123942255099843367017079094593986548421450645374052861563426668195341007397823181607556 | 2025-04-16T16:08:30 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.902706 | [
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PO_1001867109103262917095157 | 10018671091032629170951576733636096289229380611462201422146300365738775026910389258324673824320338370544782647093236352002608267248802470744753769143975548 | 2025-04-16T16:46:28 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.9303 | [
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PO_1001825013314359736376643 | 10018250133143597363766432008293290218291197384138684749547802483078012862261383076707601369407443086333675563664366494450440829422237962609704844872710564 | 2025-04-16T20:39:54 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.871066 | [
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PO_1001899071835659787081242 | 10018990718356597870812422679340703957559739959469179430895003179174749020331019626120479847176600318432458501345130388230546727008979077491864515494650387 | 2025-04-16T22:04:30 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.071226 | [
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PO_1001894364280238213761337 | 10018943642802382137613379792475953417702631048091890540035934651346578134805539463890261456228794825518411928439815815619032406867759795973025375219981174 | 2025-04-16T20:15:40 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.784445 | [
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PO_1001896200793016383998329 | 10018962007930163839983296459450734857992072361885045437848976922149259341617535746460023903601306880616904396903128658354332463886493028095100550350086918 | 2025-04-16T20:19:02 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.173806 | [
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PO_1001817895043681627054657 | 10018178950436816270546570415490464934387974199998315001451118355871452534755526209765152051472945077544276523417749511285372916621376772320279067845340574 | 2025-04-17T18:26:41 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,119.808197 | [
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PO_1001735350883428532961380 | 10017353508834285329613804648662246196905857361358822702458434755109037465279842904983633974890790287363862016868354642614138053947525340959243281871578100 | 2025-04-16T21:57:13 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.012119 | [
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PO_1001735412095099228972997 | 10017354120950992289729970084195237256915708294917208710358021049844236795255788865810550193813976011866966149644211700046901381923829656853740280319485901 | 2025-04-16T15:44:32 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.717706 | [
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PO_1001739449146989838665904 | 1001739449146989838665904121422093507765729715743322013724119121467460185840953482209034579840772781232871747513343766004979269204637108452234756467034968 | 2025-04-16T17:54:49 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,119.449598 | [
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PO_1001727222776283148639166 | 10017272227762831486391662638018663559662868174103102983592729379189932363622135195728642561481133682250889716086430727765266232360272332889635142200291430 | 2025-04-16T16:07:30 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.156689 | [
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[
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PO_1001789600646845804280401 | 10017896006468458042804017467667185691858606766446969604779569043567499771255075935573346668646192516518925136380109755198118475845089384907379864912917760 | 2025-04-16T16:08:23 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.939232 | [
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PO_1001798816782029248581486 | 10017988167820292485814860131663821444041727296538755161489340200454830600343588064617093991667875668562498074021419178226494263881851376982829471379406132 | 2025-04-16T20:26:29 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.941335 | [
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... | [] | null | null | null | null | null | null | 9.655051 | 5.254154 | null | CO_8832630540416184472327730 | 883263054041618447232773042233326984486988404262738468584396182800847602936362931542716391541885974165464791666435055474335168636907137739345300527389480 | 7255430507062006567315333280169015866763557724312214030539062666133485125675227151708460625461190926062938481052566491906058006725083574422368466545754652 | [
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PO_1001711059251571154919399 | 10017110592515711549193997933638045430189129764698588363288023792397240190298738568073884795946147479776910026275924348579583304880358570366109874696063504 | 2025-04-16T17:08:25 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.907049 | [
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PO_1001721583034372455465012 | 1001721583034372455465012647935929719190969702832505174779284623882266677442947944174602665969513471258356673811196292656538141628697265930142754696686848 | 2025-04-16T17:06:23 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.022969 | [
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[
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0.4583120931436388... | [] | null | null | null | null | null | null | 5.887015 | 2.720999 | null | CO_1049628442877054667259105 | 10496284428770546672591055835273034915612723169510522386722985891384414511241489769747988774919025364689878084650882517205122831693575574253868648574128634 | 9311821372970705589113285797714403295744879103170919034294618110084252817316005786799827741866630231779919756808053170227924060904229062183562671578197990 | [
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PO_1001914052173942089249400 | 10019140521739420892494005702719232124389967686999056468221163177097719765326382912439042664280069223474452769470863621508370290005919774439361469768683227 | 2025-04-16T18:09:42 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.903196 | [
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... | [] | null | null | null | null | null | null | 15.433957 | 7.253371 | null | CO_2612286884845292638383519 | 2612286884845292638383519831483693099047628687508752074197361321799699115276660593250081935358006866160720761747973417144420614744290611405804435535707929 | 8607560120546370904053172603838573563809318143545988119254527465935652877215283108533625441229703650534734547136942638963944629182987989488432695227742919 | [
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[
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PO_1001964012541492890374391 | 10019640125414928903743914967147080743329297478876392645843556304778083969505081785819697998420489765087753362125005138783915186595858398478461370911251432 | 2025-04-16T17:35:49 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.738713 | [
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3.0531608275406095,
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[
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PO_1001926700394784794686518 | 10019267003947847946865185290295928905285751159945570911926860667987942920996971895588260623959297111299384125191283321311562677191739348963746050696788863 | 2025-04-16T18:28:24 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.229347 | [
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PO_1001979159576498878256742 | 10019791595764988782567425237875467659937000371055307028208116688328922334277393282993260371622336270067779279787255552463740276583189393500136264920604541 | 2025-04-16T16:56:48 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.431972 | [
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PO_1001949242893453052481589 | 10019492428934530524815899040664334825376318674860737134410818857362277767088918920670537835700102554208177382842479880378260406230412740001315206123865701 | 2025-04-16T21:51:00 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.802358 | [
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PO_1001959397129533617623422 | 10019593971295336176234229891321477645795844987181432576231298839356094052034063465438854400096011405072611789776519196299024283343563559152928556221850282 | 2025-04-16T15:44:34 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.783488 | [
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PO_1002033066570427659141204 | 10020330665704276591412045944375315032222942979686364200554535980546264121173216557080447866077178436945310696615440218193376919027364374309829053218438461 | 2025-04-16T21:23:51 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.887463 | [
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PO_1002075274983064048823356 | 10020752749830640488233560920799823628308270863264542701716647899737777313489056446486303728423893982099865298361584965493956077473195477020276360685487532 | 2025-04-17T18:06:06 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.858982 | [
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[
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PO_1002092888068106620651853 | 1002092888068106620651853584860668629934877660152013235897404812551441693367738865652452726931630141823632849030204055411849901804002636691587652853827056 | 2025-04-16T18:43:44 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.767599 | [
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... | [] | null | null | null | null | null | null | 9.095383 | 4.860844 | null | CO_2243805093651798703294764 | 2243805093651798703294764398298913581246856822301176336856444241207426166566976796315930918509766143110301388259455008042068800691651216417812881587330696 | 6591834826907449712854208243618167607785963902667326489348918525548873695602500803551777227545225579703091566132971191028255680998428447199448708920739743 | [
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[
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PO_1002072340797317053215261 | 1002072340797317053215261077732323452159599741055216086870613756422996047101883446296240121938070364725986858118486693286258705118335196619431881554911754 | 2025-04-16T21:44:51 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.414411 | [
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[
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[
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PO_1002257224583939276973545 | 10022572245839392769735455874769397473349126557745044486694339976382721935009177862442813329304573753702210633365413964446219956355047711805926626480681873 | 2025-04-16T16:45:20 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.944808 | [
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PO_1002238559463981817236445 | 10022385594639818172364455307866850668543937025781191539261762416678530372407307273144183847062862546631835362260369558709685299238696849384293618324031898 | 2025-04-16T19:00:56 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.577485 | [
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PO_1002228248239049251808779 | 10022282482390492518087798886309486447404372464437659201629752871132197010388540535985151795026967461990557158182023390331811810910582340999897099793707369 | 2025-04-17T18:37:27 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.634598 | [
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PO_1002104589184671263481989 | 1002104589184671263481989508931156406862109171259935767685625386308366202556394942617995690768375722535061134108082011981646948926041588032371313438128518 | 2025-04-16T17:24:18 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.254738 | [
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[
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PO_1002151617016442398527285 | 10021516170164423985272858276813039499225517349339865029149386903078197637013998340678347267393099617379834846436112827529923108522161370398733237045580105 | 2025-04-17T18:16:17 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.826175 | [
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PO_1002166760097832203797373 | 10021667600978322037973737238896853358279106733430275732252421441660450389143008399438563907987267838268129419183975649380406603022799932386000322761084610 | 2025-04-16T18:43:09 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.198277 | [
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PO_1002195726908784441791095 | 10021957269087844417910950046221954629183714520524411068699978311493617158235667934885389368346440428846765315523506823691574406194734384867949652668471212 | 2025-04-16T16:06:22 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,117.526728 | [
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[
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[
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[
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PO_1002165865415002351692648 | 10021658654150023516926487370336963496775138294828086654867045101125502319447163827399060704681319847359284119866370904457430327916391806413456520149392734 | 2025-04-17T18:16:17 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.240565 | [
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PO_1002148068611424948353853 | 10021480686114249483538534406609230717933029269473418133444945818224341920652672815557086354164084222543508884299995046145561263006915404743569031900747339 | 2025-04-16T21:14:40 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.330166 | [
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PO_1002116035983142293675938 | 10021160359831422936759381481611142051285109925662281081010054554931054936038264427529222216508051963237633309817425565574793818600186751311472899025970438 | 2025-04-16T18:05:53 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.205991 | [
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[
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PO_1002191454071497477369358 | 1002191454071497477369358082491519673634306480692244254647708097449575390128789231398714094931402211579991301893704558186043910824884059046703260297695824 | 2025-04-16T20:10:51 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.096793 | [
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PO_1002136758415596945543086 | 10021367584155969455430869199111404025950833011886708427229871152634975325005517267386414211215099746499654618888526698405774353886788665369905726473872817 | 2025-04-16T16:41:55 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.976074 | [
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PO_1002182574843153133619539 | 10021825748431531336195397708587358221039578605165788860266682869103796381153926771441681831350451057551526570804842585305018767469907086177538274621753336 | 2025-04-16T18:08:08 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.044905 | [
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PO_1002107844424720740934509 | 10021078444247207409345098882745004100134751593020909950691270602478658373602852579154975967884197467602685478941209597150620873213781858523247064584062723 | 2025-04-16T21:37:17 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.159964 | [
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PO_1002165843828345430324727 | 10021658438283454303247274574791765138200333958680845096305933465723720202318425078695967762908260234620455236497510379739476775647569038956017165418907787 | 2025-04-16T20:21:55 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,119.888284 | [
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[
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PO_1002188201754636013549304 | 10021882017546360135493043864515645420708628516902892925057347004590309505426792923186491324092854647911094400081843600468117226481703661856517941211514 | 2025-04-16T20:53:47 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.838401 | [
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[
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[
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PO_1002174986748303661564760 | 10021749867483036615647604036798836156834471831505495731697652243624845266261563488207731952685225719585856164972585503936850792994497391481114244469568068 | 2025-04-16T18:12:42 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.784912 | [
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[
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17.30006484418226,
10.47857922298598... | [] | null | null | null | null | null | null | 21.906732 | 8.25222 | null | CO_1018453531666237171210382 | 10184535316662371712103829371508931666382687464101817024404665854481393258960280664840673701507720744411293503107392505454319752880531775444769626729432222 | 11949689355032916138421007146411440171712649517329149168674276790794363157159730023877974450286942270513043990007482107599782263635489811500203513328556037 | [
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PO_1002141412825479822578278 | 10021414128254798225782787322241286943388647447857602375729501669633619963444555775522512754366073253437187758848262454725083175563769423851616610442258513 | 2025-04-16T17:11:55 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.312537 | [
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PO_1002346775150692872052875 | 10023467751506928720528759938944664364971862279901574751736023739506743635892513502436081104114632198418332308022023939946204948894586090476045573643100124 | 2025-04-16T17:49:49 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.809635 | [
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PO_1002352533580201237546916 | 10023525335802012375469162759581605464663087572895927513218346260310968591586447143318033350834902309629054430704166382777410037546320331380643255615479676 | 2025-04-16T18:01:59 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.835611 | [
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[
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0.5239484629709... | [] | null | null | null | null | null | null | 8.642726 | 4.016664 | null | CO_5870593892610301625943617 | 5870593892610301625943617303468905760204143821792097172586878050234859117549345413672093579990730039841457762052971469710545083774767166167165226378194141 | 5286631491824375400570607398597435549543989189466588249908035203352983817586672821317927789701589356124776940132458335993820085637056364755940723453232229 | [
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PO_1002314690182144881500289 | 10023146901821448815002894804352387788794246073776958548150785405132857305999833882882217241018369535095071682729330469043807976915002752691546132947267824 | 2025-04-16T16:51:35 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.475016 | [
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... | [] | null | null | null | null | null | null | 12.484789 | 5.216559 | null | CO_7285371467806645981731999 | 7285371467806645981731999261754658374899748038462593039745409578907264396829029066086723074382087620943807685745309483196737928312205465121447157950594553 | 695820979042265879049361566162536508321371574285174986392365151753943687646407204237426954549214760340961448880496436377521385509086562066690687059005049 | [
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[
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PO_1002301858899107708771897 | 1002301858899107708771897323933324654120437172287470686263181255263213470060803507591253504799308593997334484151472969101630135800636588363885288988580635 | 2025-04-16T18:42:12 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.350898 | [
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[
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2.1410481055241637,
-2.24115145765... | [] | null | null | null | null | null | null | 5.084303 | 3.09484 | null | CO_5912304319220384116933946 | 5912304319220384116933946209551773463312466081319577226285535399089365813051202402904124325020804541717678252064661474499653912580398183115215223683294350 | 6248487181964949846243680779195044197394221832903260088016478708566728755720076478799506406222025939936103786531066521312100940784949655387621769604209350 | [
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[
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PO_1002317858866897356258253 | 10023178588668973562582537899682284995253504230608423565744839747814153861997620443650806287164778956005615132817350254026049472014151133855848383300859595 | 2025-04-16T20:40:07 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.311961 | [
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[
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[
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PO_1002369853626892302386482 | 10023698536268923023864821224767618876079439866011940885482867911456088129688508518135710370843633339113350095247382757161353945088102601654130670253375975 | 2025-04-16T21:12:08 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.664225 | [
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PO_1002306922981220115954828 | 10023069229812201159548289675670367118986765958356737237052079988084277946679449466317460087121899933620020613071720697232165595769372854562265668534115704 | 2025-04-16T17:39:34 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.204252 | [
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[
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[
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PO_1002389418168537229124390 | 10023894181685372291243901963459332881961116075533398896033719300012448594278778665477056923769416877252135921468701567431135947510420700369718667225285225 | 2025-04-16T15:44:40 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.774996 | [
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[
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PO_1002314515817329277749404 | 10023145158173292777494046999914876837683070361144973160206457729925803047246195564926033632294607748846488707626328348346225970007250892086312386038075846 | 2025-04-16T18:26:42 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,118.074809 | [
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... | [] | null | null | null | null | null | null | 9.435297 | 5.054552 | null | CO_1127978178364267441865383 | 11279781783642674418653836451250307952535328959040247592314873966424816332775922831064233151058381690229826045613136575156117895709746026988951801187016342 | 12100274383154202729096088456060792652286913168222799654111287112693715021681702418210345871488330623964043383123833010199295733606531364710484161717644004 | [
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PO_1000093452560671089926623 | 10000934525606710899266234197864351770790496074224585702661457066772438573940325018882818490526950318314159358717895514944542602494045340239866004863617106 | 2025-04-16T18:24:08 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.228316 | [
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PO_1000038664428557820875700 | 10000386644285578208757001284435329068899099817000353682566128721953688107418567182888303616749650647548940091380954395493915674098218483360287447352402851 | 2025-04-16T17:29:43 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.816827 | [
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... | [] | null | null | null | null | null | null | 8.535308 | 4.274849 | null | CO_9142428885699710753732161 | 9142428885699710753732161275248898233466577992617758756273784404982404694197851399496182043865030137864860152419825945084084495290494324822100344622800145 | 12392097024233758669826092965423515409920144508848281143721551595368705125228451509646393358666645158686274569804695965716757563018327151509484011009129827 | [
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PO_1000042748173167050844693 | 10000427481731670508446938276997497415984674188872187866822910260005974417898485910905057946865045457729014680933979208850919498013303018818419846991718028 | 2025-04-16T17:49:42 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,123.362699 | [
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[
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[
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PO_1000283241415766098527514 | 1000283241415766098527514149573243873281795053487377683450187540737207970588795796912110122074898712476653897982770168539463611712929199643374833598425732 | 2025-04-16T18:33:20 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.163189 | [
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... | [] | null | null | null | null | null | null | 12.123883 | 6.85273 | null | CO_4686076742158333265011628 | 4686076742158333265011628639010965374257947902829430837890267236879038736667337710923142307949005157524650654694974841284940997070370625326483438846348619 | 11958139288368068154290506173891799810712807362211012003325722876079845354067730036462255563832844707242230239300851896660308187511397755247871152535626078 | [
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[
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PO_1000205178661444278294542 | 10002051786614442782945420803964543602912066732265477883435854630874251550872194493582191444135504127911201287421807128408800470403670304006925546767165810 | 2025-04-16T17:59:53 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,122.527962 | [
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PO_1000239827593549751624887 | 10002398275935497516248874722872560525638842356403748384418256870665098738851692884910437987479338990266521879587592410326294544304782982453060418121640986 | 2025-04-16T20:35:24 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.178618 | [
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PO_1000242631006966362376386 | 10002426310069663623763860327987086046261233753384546779095626629620816530712668950634295259521407141324682135664218527122186585290128450870508383197130196 | 2025-04-16T17:21:42 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,120.157905 | [
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PO_1000213710278469400454428 | 10002137102784694004544286517337604863059123395220063608070577950206079771302016436268906774274646395259898738341198019266650034488954457363165376342126891 | 2025-04-17T17:35:57 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.360232 | [
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2.168178,
-0.084626,
-0.170835
],
[
1.180169,
-1.342355,
0.18727
],
[
-1.... | [
false,
false,
false
] | CH4N2O | CH4N2O | A4B2CD | [
"C",
"H",
"N",
"O"
] | [
0.125,
0.5,
0.25,
0.125
] | [
7,
6,
8,
7,
1,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"ws22_urea_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/8540/MD_7505834184016610530908540.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.21463305670640268, -3.6077739369138095, 0.008909192842437028], "electronic-spatial-extent": 242.2309, "isotropic-polarizability": [35.1385143, 1.79954597, 30.7889564, 35.1385143, 1.79954597, 30.7889564], "mulliken-charges": [[-0.837859], [0.629407], [-0.375423], [-0... | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1000274414354402516061387 | 10002744143544025160613879639145643455045417829960394353159209134117133399163098220463890460375470650897278417148727082173651359780914567500832096010397940 | 2025-04-16T20:12:06 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.615392 | [
[
2.5174230826942576,
-5.3347161516750194,
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[
3.198821103643326,
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[
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],
[
0.8179459969449033,
-0.31569425549178565,
-2.68945388407440... | [] | null | null | null | null | null | null | 8.508013 | 3.90477 | null | CO_1308667739422276183124680 | 13086677394222761831246805008001830234024482517585668901573946487499301477273554178418448930186343696569631941380377731366277710706771089338736076421361505 | 3254058694311785789057272504475127096519920567378138763258010926428730789557078901347326224154288855334344193474490015888789186786949700824771588061827254 | [
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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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],
[
1.316557,
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1.028264
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[
-1.2886,... | [
false,
false,
false
] | CH4N2O | CH4N2O | A4B2CD | [
"C",
"H",
"N",
"O"
] | [
0.125,
0.5,
0.25,
0.125
] | [
7,
6,
8,
7,
1,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"ws22_urea_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9434/MD_3263913210914608593359434.json | null | {"conformation-identifier": "S0-S1", "dipole-moment": [-0.8947306026485016, -2.1302741885468826, -1.5740497445543045], "electronic-spatial-extent": 258.6841, "isotropic-polarizability": [34.8749137, 1.91463491, 30.9165825, 34.8749137, 1.91463491, 30.9165825], "mulliken-charges": [[-0.803195], [0.476168], [-0.311419], [... | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1000124077253080336430401 | 10001240772530803364304012582533283326197910731513217938254590068777063796428674397921881611652962405864808332242252456110668732152250127340471349857315240 | 2025-04-16T15:46:01 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.865984 | [
[
-16.340480548679754,
-3.490333151653631,
-7.081457682794961
],
[
-3.329366169523944,
1.9479561080430072,
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[
0.5979084725509619,
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0.5919008316049048
],
[
0.15214861059977766,
-0.39513123021053936,
-0.7639194973755... | [] | null | null | null | null | null | null | 20.927528 | 7.452673 | null | CO_1338006678806364686598165 | 13380066788063646865981651545248561691259686697535396681952144207625959527634856582663677797180807771257638228794919445798077063314132728960470697403964844 | 2060193728008580556906441280212374817137883613585059272441437833864108384314307842069553604949101876606768230558575105589719638399691974972824154796469888 | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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] | [
[
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],
[
0.045755,
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],
[
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[
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[
1.861242,
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0.119219
],
[
1.295691,
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0.283342
],
[
-1.33... | [
false,
false,
false
] | CH4N2O | CH4N2O | A4B2CD | [
"C",
"H",
"N",
"O"
] | [
0.125,
0.5,
0.25,
0.125
] | [
7,
6,
8,
7,
1,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"ws22_urea_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9544/MD_7943848838592750672889544.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.40136117987952113, -3.879974099585695, 0.07981902981470655], "electronic-spatial-extent": 248.5123, "isotropic-polarizability": [31.3730234, 0.207713425, 32.9999504, 31.3730234, 0.207713425, 32.9999504], "mulliken-charges": [[-0.807478], [0.573401], [-0.407189], [-0... | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1000170395989530547679800 | 10001703959895305476798003498233646734565130273598417687853804907149157150897442243132701242781989127954102963024865487439716819288187740981653268883721669 | 2025-04-16T16:24:43 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,118.637802 | [
[
-0.6093063295963819,
4.362329610854582,
-3.7059027148516384
],
[
1.004833818311846,
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2.437018447380426
],
[
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8.927425356881526,
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],
[
9.530023008392266,
38.49599711582377,
9.862475666491935
],
... | [] | null | null | null | null | null | null | 41.063276 | 14.504032 | null | CO_6479756035689654108626510 | 6479756035689654108626510653764992975880915060190583910914075340595391615815397324352402445997591665402951616562122474883662908718311395681491025583897142 | 217402662513144959918615601818521635438382617895095731486297232368439623365825766246867882840618117281463439109005883573314905306821181939570226098644569 | [
[
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0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
1.153864,
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],
[
0.006589,
0.478911,
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],
[
0.069161,
1.589406,
0.067984
],
[
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[
1.959268,
0.244075,
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],
[
1.266023,
-1.123073,
0.37909
],
[
-1.38329... | [
false,
false,
false
] | CH4N2O | CH4N2O | A4B2CD | [
"C",
"H",
"N",
"O"
] | [
0.125,
0.5,
0.25,
0.125
] | [
7,
6,
8,
7,
1,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"ws22_urea_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/7686/MD_8556648686567646825107686.json | null | {"conformation-identifier": "S0-S1", "dipole-moment": [-0.3890444323005363, -2.8933682738987874, -0.5021410822763898], "electronic-spatial-extent": 246.1782, "isotropic-polarizability": [31.3208488, -0.923279067, 27.3605734, 31.3208488, -0.923279067, 27.3605734], "mulliken-charges": [[-0.847975], [0.579117], [-0.327785... | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1000133127019052369192416 | 10001331270190523691924169671342067547101701002405012778316307098044478464685580645893058304819153627728766309204558686958681460296620073725876500552983238 | 2025-04-16T16:08:56 | DS_0upwmrh3apql_0 | 1 | Gaussian 09 | DFT-PBE0 | -6,121.056304 | [
[
4.007063138093901,
-2.8671445589117877,
0.3378116609999034
],
[
3.8771682014992637,
1.4503521507798183,
9.427434941626856
],
[
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-4.1336206792192165
],
[
-1.965430460192036,
1.8138062519064573,
-3.719226482847607
... | [] | null | null | null | null | null | null | 10.296236 | 4.481058 | null | CO_6083115848077335962463105 | 6083115848077335962463105071798207914126640253114402230285623721545417476673645363415848529339371126339481518884672835890797732235426078577216180185914181 | 4536845691005215683337108327883103728130746596391554557880706658376782937024931870964177496489948767106929852349039623248293022874610219223803762100346331 | [
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] | [
[
1.160141,
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],
[
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[
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[
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[
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-0.313422
],
[
1.421713,
-0.982031,
1.061609
],
[
-... | [
false,
false,
false
] | CH4N2O | CH4N2O | A4B2CD | [
"C",
"H",
"N",
"O"
] | [
0.125,
0.5,
0.25,
0.125
] | [
7,
6,
8,
7,
1,
1,
1,
1
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"ws22_urea_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/7226/MD_4018859413242258413877226.json | null | {"conformation-identifier": "S1", "dipole-moment": [-1.2968066670055662, -1.1747143532521669, -1.0905897059197316], "electronic-spatial-extent": 252.4753, "isotropic-polarizability": [37.4718492, 3.98801802, 31.3967668, 37.4718492, 3.98801802, 31.3967668], "mulliken-charges": [[-0.768125], [0.459945], [-0.341094], [-0.... | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
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