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PO_4904299233864275572080334 | 4904299233864275572080334633458761775691255588199830490491667592594737568599613126390593314288971883083560260879863787996137328355317235702029976224373836 | 2025-04-16T17:35:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.801166 | [
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PO_4904440511309172163278537 | 4904440511309172163278537259028647717306630849947934427101731338891921042122080023477001928217404003760873498488481686227065071571934982038979834178481017 | 2025-04-16T16:55:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.267053 | [
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PO_4904259813478952094598637 | 490425981347895209459863718451354057466530047935328688319122439834066544096507820950490657906921795917150046266536176316977643157328390856790958193167442 | 2025-04-16T16:01:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.650591 | [
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PO_4904250674686332595692524 | 4904250674686332595692524535515077704995121324291334446891917271815571650318675358995994395603712063591769627010233170422411977796801022807708121372839156 | 2025-04-16T21:14:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.427286 | [
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PO_4904350177812623938814430 | 4904350177812623938814430270847357199030380212648458540030694685786602379086559609551239494831371259406659246169608404764267367018729250187775001220458394 | 2025-04-16T16:07:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.043308 | [
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PO_4904948546845294866903441 | 4904948546845294866903441821440195447143585299859288075158096844437887453565268811088955364179503483653067677708830002745183110191580597704125372203994906 | 2025-04-16T16:46:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.438547 | [
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PO_4904016084374305609381990 | 4904016084374305609381990368663415351008513551665483108450122961407692711587985674049714624753968698028815290428044853331541549260724696006039549846576670 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.340638 | [
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PO_4904626167031714119452940 | 4904626167031714119452940138038095558895302912976429970746576147312428893580605057671094065852612552927478162751033729193162033855024610012382214846323919 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.290891 | [
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PO_4904770032291757771303250 | 4904770032291757771303250148652018138781191593935693534316388385557560333463394074946318176603664017124179409640095910364803512978201269476737050654907034 | 2025-04-16T18:45:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.054277 | [
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PO_4906029116741001771167316 | 4906029116741001771167316432575118995919274219378810084253864404269461993111302526660707576978791408720338819745483686419274437290579387167713438245384787 | 2025-04-16T15:43:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -73.09815 | [
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PO_4906615213625606219375639 | 490661521362560621937563925593418482101975359064505856209585733820166123331817255132202537248314370771717627225128697767058562401990858871902100065673733 | 2025-04-16T20:23:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.688916 | [
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PO_4906918441223863842974391 | 4906918441223863842974391027606827302204384383651633772505652968662543194723235545293099018045994925408493062048433803707648131621952679045864689029261390 | 2025-04-16T17:48:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.467132 | [
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PO_4906536280397867724413383 | 4906536280397867724413383478776125786522737694070371709299964527316778320723184617801296425988015789165054182171365564848367202748756037602402033774194261 | 2025-04-16T15:44:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -68.729541 | [
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PO_4906696873414996921875501 | 4906696873414996921875501335455099060752079094226238127305356338709472991506365809901653232096257315741019547597623609845156778100114775591370219633246615 | 2025-04-16T17:25:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -67.796742 | [
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PO_4906567010609960212147654 | 4906567010609960212147654505139567952113106116033833340801000884049953965211031578389567674031720884343673700973854960743860479807286492253901288387395928 | 2025-04-16T15:43:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.058992 | [
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PO_4906494959704357707022878 | 4906494959704357707022878138220543793950776918076443011182371403207617322567698562226451306760804251508989011538385714280054865324980081739739322742306696 | 2025-04-16T16:03:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.293494 | [
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PO_4906404864115280389336470 | 4906404864115280389336470041099170116519164431376895670158040718867876792496045137984444030223087293723659513863427227093907982440078175593477795298405697 | 2025-04-16T15:42:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.003259 | [
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PO_4906133950152425599220350 | 4906133950152425599220350483711588720170371775288750773057331293724402622997837719500463450974949966470502356475501986405053603174419418811487858467355083 | 2025-04-16T17:27:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.622674 | [
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PO_4906578594338645969420043 | 4906578594338645969420043010321487574065844543899903822283194313020282032800043555022646804029405365890336092556316768320710814512120275390762892717545324 | 2025-04-16T20:43:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.270508 | [
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PO_4906582507714685192094262 | 4906582507714685192094262155748011689306427009540356026360058539946640762314191030353403487474879882987678535544374210899753929876804148847650010145701088 | 2025-04-16T20:43:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.279322 | [
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PO_4906694609001513466255786 | 4906694609001513466255786601203058399848782636910188360839313457259581536469252096725983837414117045850942481583199905216105780243223430867549409700306899 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.022622 | [
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[
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] | [
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true
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77,
34,
34,
40
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1
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PO_4906302586042354134661697 | 4906302586042354134661697086591455754725704821327464765142594541380355070512762585334386960148465370226719758271285541081643960887275087715965658274268379 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.696195 | [
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PO_4906517365180587366711725 | 4906517365180587366711725983785591398279420663144908909185881595732247104702853926343272044348559343021825908510567806756096543374678048292731267084960005 | 2025-04-16T20:52:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -82.502406 | [
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PO_4906719269565710648883669 | 4906719269565710648883669134474197655112474575752816109085967226875396020467677811491915352769295539408514500675614134428039939450764103717752337276339335 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.344296 | [
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PO_4906586770031038732774205 | 4906586770031038732774205348391964905795201590287069100257433584960540275793052037324887086753614178853863208907896750309683586173394712850225263670194473 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.419682 | [
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PO_4906898339718092137655520 | 4906898339718092137655520372974316520976322069720145773527986124847490583265745759537506262435492686951152274984481933408896104227783804881589037478668367 | 2025-04-16T17:52:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -109.882041 | [
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PO_4906051843311867356392059 | 4906051843311867356392059190048068463772464981502222333384365534731854597186187979053429712592650035982989020115285841966850867195025058989587159067227577 | 2025-04-16T18:08:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.648733 | [
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PO_4906658849502217430131963 | 4906658849502217430131963124346025011046384205883208862446627078079161637370244652151775191330521715916250155103720817336941545735515661280640925349375615 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.28591 | [
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PO_4906562646206988751229277 | 4906562646206988751229277063083925014819084550946618228181783575448348787211868577270537488019301747756928569678746317591598306306770331832415696156351193 | 2025-04-16T17:31:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -100.547404 | [
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PO_4906843846010096284405686 | 4906843846010096284405686273088938048227089914884796432128934334356104405307816571063588176013635684161351884085293204726137687197744945653550573225994879 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.753867 | [
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PO_4906223516677201160387001 | 490622351667720116038700199915322888566377281245952877492334989180402641339865573651877912081453127500030987727125870378251255988200446575697295321944421 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.87994 | [
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PO_4906857846846850481381814 | 4906857846846850481381814001302772997521611442974694414389963270190096458695985926388883514607974867893343478963781908938769138814931177830291049569588686 | 2025-04-16T15:43:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.669691 | [
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PO_4906742537906277518218873 | 4906742537906277518218873544652241893956702680638935641064011464905636160367948928460918489427658553068574836470783228123500048073671940498287705667765116 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.547058 | [
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PO_4906136551321088715706627 | 4906136551321088715706627414962004424150703160929611314901600175321407146559334095217294301291892439354768454465021590339475667698588016380389813134062814 | 2025-04-16T16:30:10 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.215695 | [
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PO_4906043410954751350934315 | 4906043410954751350934315714466988836637375340754881321120615532289597019321813810907860266265014865787214724910704314747914117350005855405452726363050042 | 2025-04-16T16:33:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.226823 | [
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PO_4906485667926558967646019 | 4906485667926558967646019390108705334754691907886798139888396247628749047144099962820618025888598948904206969020319404900799349089587156568385593346285972 | 2025-04-16T16:44:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -113.273906 | [
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PO_4906315428336518252268315 | 490631542833651825226831592882220462251062755649519725922409963517729638514377589445878921551542763994477646875985783843166969615859234873865166436016023 | 2025-04-16T18:34:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.398087 | [
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PO_4906100569424800544478436 | 4906100569424800544478436614082349267390499766657912581082035991747497656852991733365556711610710104791061086576788831037484617592364200186626408417185818 | 2025-04-16T21:04:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.736024 | [
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PO_4906518681417573802931766 | 4906518681417573802931766503637951352434633703767484593072082909422228055115866050074453232538044241028775573795971763002828997455198341035382411478367476 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.380821 | [
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PO_4906084087584535849041943 | 4906084087584535849041943254450226610055719970361912939166083438892186256467641521436462130288039448706127124423199530737814405059191325229342004606196644 | 2025-04-16T16:02:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -67.443992 | [
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PO_4906462487989748307014884 | 4906462487989748307014884669253980262887574204521702251917790266498960349787703463985387280623161501168733269224531612473743040167842282283917545084483988 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.89651 | [
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PO_4906961973807620083465570 | 4906961973807620083465570897795996250475109089210711338923848572664975011193376469306983704657416556771931379474599162550602431248529284090376507795663550 | 2025-04-16T15:44:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.082829 | [
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PO_4906346192076248893229916 | 4906346192076248893229916417591921100987173299318399863375576690016155537389092617305910645710843621125441548764798366068120445947633581684875785320403649 | 2025-04-16T17:13:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.947095 | [
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PO_4906880360272762131477598 | 4906880360272762131477598206526303976550749498364202365709607057983135098556610474609657619867645295043235221529130458554616044043196852749689956882771105 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.980797 | [
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PO_4906918105602001877148481 | 4906918105602001877148481879090658021659655231716735338917169152905673620380420811641191635870240924405227598135128041243936123659316346702240518320352364 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -97.103655 | [
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PO_4906460236989067755146378 | 490646023698906775514637868409515092229532915672779804114026831016628268534746977941119341438158580206293716963830105095541222058414883854731191154113678 | 2025-04-16T15:44:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.303925 | [
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PO_4906547235512019968280765 | 4906547235512019968280765882035543257145623786763624844218453569594454752953603934682739954650626800997909826716495341941879787551061934572464928035771209 | 2025-04-16T21:37:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.628245 | [
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PO_4906770448908328229933842 | 4906770448908328229933842328000056519795626824385450420697574606156940648796859890525756054291373017372945635792418458006330402670091756534936924748665205 | 2025-04-16T18:44:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.803944 | [
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PO_4906258980776211723447293 | 4906258980776211723447293230212829576380523052909302063054440149023366606895114090680399641070541564856637095211164061937250304940005049031159704859801841 | 2025-04-16T20:23:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.934495 | [
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PO_4906377797611498307448111 | 4906377797611498307448111043519762418313956914245809355899883783911541243368432482822096120505002792918440314913954196985563333678008915283139218069339675 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.846183 | [
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PO_4906620950513308739027226 | 4906620950513308739027226329138377304925562663072380357670039163100194590589864017001482977897619140620771009734087813025607647554179674015533522074693952 | 2025-04-16T17:54:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -106.325445 | [
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PO_4906459497408362288843752 | 4906459497408362288843752183242909873462856001990601793125519668893486614593911606799644887948566280139717595762629136276342192330708635150348545102029483 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.568839 | [
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PO_4906450854758015798207201 | 4906450854758015798207201633837222903323928241755633088779724077538102774916381375318453566580219645336446326320587484757326748200187318322985806043521703 | 2025-04-16T15:44:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.757742 | [
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PO_4906836463428336068898844 | 4906836463428336068898844735835904985467295410675120403026782242551239701892721872743399083859247062392358622370496264359270868729238293806219358724379835 | 2025-04-16T19:49:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.160108 | [
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PO_4906961986952139133068319 | 4906961986952139133068319486682275061399753160262836088168814952358252577366030666686565562688609657306797190483187512444681357953131330376986308353707354 | 2025-04-16T16:09:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.962144 | [
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PO_4906054261028465733352465 | 4906054261028465733352465164348895392036881241384366424141748019801650955947907572558610536686465281001405505811915176645638080220506340573993084378746502 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.855618 | [
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PO_4906425649869330723536124 | 490642564986933072353612492563575013124345028052265406347349591367703265601052204931446350830789570206634779217434328053688808309355001604436020651404305 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -222.407387 | [
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PO_4906923055759871489948051 | 4906923055759871489948051259349197477870290444605551845224162725071768109641253557755939704997278919470359601511479913742322330096107735139110791213980131 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -67.946057 | [
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PO_4906905018792838042577769 | 4906905018792838042577769505461282120251977351044244127911964960212915749341343427659773609764725805743869917131187345739368204542541937868773236859111274 | 2025-04-16T21:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -110.447133 | [
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PO_4906916677825522561813738 | 4906916677825522561813738653184990025605401435343727835418404548635974551684257216294824054258436551974383200144764283031503772149206938548856982489708546 | 2025-04-16T20:07:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.610695 | [
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PO_4906207450031156312610182 | 4906207450031156312610182285988290224899034480437394460600267343224743942646482051775195679565325713323152494508046631251326978844915206026888548073337159 | 2025-04-16T17:45:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.079838 | [
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PO_4906767983959886680266018 | 4906767983959886680266018382022033407362058882965899342056528922193457422339823791591771029129305622524949235913989319409549806885625034289703428840649188 | 2025-04-16T21:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -99.843252 | [
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true
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PO_4906272244169504634357829 | 4906272244169504634357829762259431985956472532559985777127395586501730510876934009024047824133851442543065575936990041251572131077703836167376143274765080 | 2025-04-16T15:44:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.428678 | [
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true,
true
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PO_4908085249654512999640347 | 4908085249654512999640347213994128312723520525462120642572993483721384317267452877861433391913870010900044661601434631119811360804164001938272063984298085 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.712766 | [
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0... | [
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true,
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PO_4908642406305929667544164 | 4908642406305929667544164513640904182137625529969405819830700875002769605556668022258916586053610929648044477506816411185394976394204318840494980163637426 | 2025-04-16T17:11:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.88029 | [
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true,
true
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28,
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PO_4908158389150780688265075 | 4908158389150780688265075261800023445719792651657289771592259027694762974370273167037568495065614813078601175583714995612692223158182679071925251061520280 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.109442 | [
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[
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1.54267026321... | [
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true,
true
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40
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PO_4908164409105576095154699 | 490816440910557609515469941986495081295002720071668677445086177157155102366015508405610442720774537725687397823013803187879128703864079142172511906011207 | 2025-04-16T16:31:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.152074 | [
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[
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] | [
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true,
true
] | PScSr | PScSr | ABC | [
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38,
21,
15
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4908724682850113400393965 | 4908724682850113400393965915050329691456579718704256204741384929927762116061675215395725981163040150426524953205593154448469757440124843004372740899611879 | 2025-04-16T16:05:10 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.604879 | [
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] | false | null | null | null | null | null | 0.001187 | 0.000791 | null | CO_1191045325698372138584832 | 11910453256983721385848328131819288540683305375989280159368839298631271495025783356054486844679255900624334674060590961669039762911349987582415121691888158 | 1495364266594032609412891108296195892557011856016553387726131287003353922108353112729809280676771264355189094293365846578784433829973294531487233951410481 | [
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[
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] | [
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true,
true
] | InNpPb | InNpPb | ABC | [
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] | [
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82,
49
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4908576744769511195633617 | 4908576744769511195633617276129790596772046054633411336503568887670250113484419627574927398476593984134192310954017245520005900728360789897558948882601200 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.740839 | [
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true,
true
] | BaLi2Mn | BaLi2Mn | A2BC | [
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25
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PO_4908934723987212221718851 | 4908934723987212221718851616488339789689266113167652958532278087408870625462782779055188991327409844714977631832048580988912146956229451971570945053689558 | 2025-04-16T20:42:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.294566 | [
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PO_4908328193101621590861649 | 4908328193101621590861649236600112082450243777119991653751414472245339112089102594632892607356553587122844707748028301404519728667015255994938998883616917 | 2025-04-16T20:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -156.89218 | [
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PO_4908199670812799965882740 | 4908199670812799965882740180144010130985777833794474911687767184655317957184840702283244802207042100706107685931791295049334605747835519996001430697514057 | 2025-04-16T20:43:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.525683 | [
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PO_4908640160307906421392214 | 4908640160307906421392214326344411261725272053124752453643805214747529661205792093838847369991718098653278003581261008033716352945927613483493795252046243 | 2025-04-16T17:05:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -129.170914 | [
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PO_4908618441234526282775372 | 4908618441234526282775372818057194520960572996164550678517513239670955434505108582114893689833269761655690694320186091137996414549207410795021325809665451 | 2025-04-16T16:06:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -96.673088 | [
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PO_4908763422515084834937389 | 4908763422515084834937389280095548815405972306989235533587317982757850834897328247799344952904832982574963428629196384625351111358317061520587291651221753 | 2025-04-16T18:54:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.111063 | [
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PO_4908627117494500867920684 | 4908627117494500867920684088863665941294877272979409296297018326796427767072846132980321609279280946828860954100118323716211548775988434782029466167992675 | 2025-04-16T21:04:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.941182 | [
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PO_4908263131788005171075086 | 4908263131788005171075086920468959882890139764955745502464079158776513429427542008754887159114182539872687117358641291097336945474763210696392171238212089 | 2025-04-16T16:05:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.150546 | [
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true
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35,
61
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"sAlex__agm001278022_2_4__id_330989"
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PO_4908963859765164483793995 | 49089638597651644837939957080799921193302899818108234687322308211277866829672707497969045118396541856021994659544293596294081674042848650604911629887051 | 2025-04-16T15:44:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.525571 | [
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47,
73
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"sAlex__agm004301007_2_21__id_452116"
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PO_4908734688284171076040880 | 4908734688284171076040880688302770563861774919833934372162491165804455226099106719925549874084544657440888763822132712995353335360421717794221876340565595 | 2025-04-16T16:28:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -83.657488 | [
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39,
39
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PO_4908635452468044232432044 | 4908635452468044232432044217998512318901623643989345888426340256400293825085833985599577049645567980994836923098453408673669923744644620405107217349481872 | 2025-04-16T16:45:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.30077 | [
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true,
true
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0.3333333333333333,
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51,
30,
71
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1,
1,
1
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"sAlex__agm001268970_0_0__id_352101"
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PO_4908502594379105280650577 | 4908502594379105280650577161387060377384602227663225656284409405468275007363078004515383893268647795998305010740760021839730092113624942093055766232490017 | 2025-04-16T15:43:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.514365 | [
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true
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47,
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46
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1,
1,
1
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PO_4908165367537830867293339 | 4908165367537830867293339482643068566824142655789122704177596879648284340833812795511746836362912609031934567909492056501198610956288446626487789350586798 | 2025-04-16T19:03:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -81.91272 | [
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] | false | null | null | null | null | null | 0.003827 | 0.002155 | null | CO_5844353779201398677272701 | 5844353779201398677272701397150039178344440747164193185020813156244055102772834693206758143794768859212885574787536964155367536372270200632876704581845923 | 6003083461081838488874273164336246977052494184264494549987391596262387904274438565940182051486467055366254445763189835574376160229436985815982724963245471 | [
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68,
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PO_4908325274511694760866533 | 4908325274511694760866533512600113126703763391120280027899351543775573333896899568976225949900601907813258016972003916130795269638685231616548119549216613 | 2025-04-16T15:14:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.537267 | [
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PO_4908456589667912023572708 | 4908456589667912023572708079799679499912485854765821511123383741803695300287887686641587734998264623965710747207609926908419141692219922603820875266612521 | 2025-04-16T16:07:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.950299 | [
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"Ca",
"Sb",
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0.5,
0.25,
0.25
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51,
20,
20,
38
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1,
1,
1
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PO_4908034882620589743367517 | 4908034882620589743367517224188084413308239072103098153968811227394659052405504334311580128061056185926910453181305930334302536668454726650643876862127388 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -108.100867 | [
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[
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true,
true
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90
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1,
1,
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"sAlex__agm005636250_2_23__id_227587"
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PO_4908378530460010942676521 | 490837853046001094267652163711804449076232373974556521252762201190967113886433067661705146604021723964340315829578585600983873003018338115986698319898582 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -60.623966 | [
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1.0375913... | [
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true,
true
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"sAlex__agm011726015_2_21__id_521766"
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PO_4908462398238861931973450 | 4908462398238861931973450193952618290095108107986569303091122801434632012632008539271733322428333502892050509058915177762636119609136327444427468180265280 | 2025-04-16T20:56:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.525767 | [
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] | [
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true
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0.3333333333333333,
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30,
91,
45
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PO_4908893526792202751745774 | 4908893526792202751745774808137604210706225126298618893238365938559925226868663904740075090141215247962729384081677644105338458828209957176518104933304169 | 2025-04-16T17:24:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.972188 | [
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[
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true
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PO_4908026808819452139295926 | 4908026808819452139295926772270988531705617049519949246549422135383025819040019746616046714463677643363514644372635358386241299803112542699498806861932320 | 2025-04-16T15:41:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.071364 | [
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] | false | null | null | null | null | null | 0.001081 | 0.00072 | null | CO_3759296664512703638016180 | 3759296664512703638016180288184955046438772120093276417815890572967633710008661219184567804627655646021805018062970324843128007559255516964375213682366149 | 8604619407694467104454187520819685196526353255696880774047413283124982622492493865732206022690930331461060329975751037216028400412629578387187534912258643 | [
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] | [
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true,
true
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91,
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PO_4908127948774025989230108 | 4908127948774025989230108923489423077416176633488635777669649414351712496462718146380359967486786920408276805755904883174842451724619154634460778987137119 | 2025-04-16T17:54:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.588638 | [
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] | false | null | null | null | null | null | 1.434274 | 0.633087 | null | CO_3087427468951835721465598 | 3087427468951835721465598060485293009530180613273024544863213039076355720668477684622159508623321718206661757606978612473472424775077860208378276891526552 | 5401934690710520830717779462514565394349528629066062669910187255360415640490522705941808691237461222634560435681129275405606524319914526539491418363304791 | [
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... | [
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] | NaNp2PaSe4 | NaNp2PaSe4 | A4B2CD | [
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PO_4908357126554635029654067 | 4908357126554635029654067404074575846909298050493614126330254303790960037487758508226594953151717355450672709314372392698512065755611667336874587234045676 | 2025-04-16T17:29:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -99.059033 | [
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[
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] | HoMn2NpO8 | HoMn2NpO8 | A8B2CD | [
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] | 12 | 4 | 3 | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4908436625159340559644259 | 4908436625159340559644259107226666915472412973618512194302978198796614285580393370918291811941487372984613603673461729442972837060860767200069657617942059 | 2025-04-16T16:10:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.92889 | [
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0.57545911
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[
0.05949996,
-0.37093669,
-0.57545911
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[
0.23951751,
-0.39294524,
0.27109863
],
[
0.48112669,
0.21815846,
-0.62201446
],
[
0.3161725,
0.25382581,
0.41232299
],
[
... | [
[
-0.020642405263338617,
0.005057255741850856,
0.01571439650169685
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[
0.005057255741850856,
0.006358764338299351,
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],
[
0.01571439650169685,
-0.007559650264371154,
-0.002303190036662405
]
] | false | null | null | null | null | null | 0.816075 | 0.51355 | null | CO_1313209128791662791114468 | 1313209128791662791114468696394341496336569300427301906344181962172343467972775801102046219576410734029668530811298913008712613709513817366754317297629391 | 11730808080765678338457635046472603095445802379996680918044435803806315779860622841612673721447535351337693883506040172924311917895103317295188386942779076 | [
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[
1.45884529,
5.00509373,
0.20142684
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[
1.55859361,
2.1253906,
5.92447077
]
] | [
[
1.50871945,
3.565242165,
3.062948805
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[
2.1842934735734305,
0.7922898816779387,
1.7305263662923713
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[
3.5186870164265693,
1.6323103183220609,
4.465475233707628
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[
2.4890144778802803,
3.3040432253784138,
5.052999903137627
],
[
2.343011837315... | [
true,
true,
true
] | H8Ga2HoRh | Ga2H8HoRh | A8B2CD | [
"Ga",
"H",
"Ho",
"Rh"
] | [
0.16666666666666666,
0.6666666666666666,
0.08333333333333333,
0.08333333333333333
] | [
67,
31,
31,
1,
1,
1,
1,
1,
1,
1,
1,
45
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm007226846_2_57__id_547217"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4908697543430654703021348 | 4908697543430654703021348500180614435012962750125576948966738775963728590852622096964990393833462069368899448744868314714574660833494079906719434506310774 | 2025-04-16T16:51:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.752086 | [
[
0,
0,
0
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[
0,
-1e-8,
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[
0,
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[
0,
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[
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[
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[
0,
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0
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[
0,
9e-8,
1.18825335
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[
0,
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... | [
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[
0,
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1.6539999183590634e-9
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[
0,
1.6539999183590634e-9,
0.02151559580415518
]
] | false | null | null | null | null | null | 1.188253 | 0.338214 | null | CO_5440149323375449053649982 | 5440149323375449053649982768388650508043214568207667589585945784517415489187867161765373540544758064104965519938931518468690890692746171157450539690559166 | 7545009700679559370028343973267605401144059243200958595222942843407328441329359795293646739995894055454405198264152324235594782125147963799389670530493763 | [
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0
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[
0,
4.018759,
0
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[
0,
0.000001,
13.024796
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[
0,
2.0093797823740003,
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[
2.0093715,
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[
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2.009380217626,
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[
2.0093715,
7.17626e-7,
9.346932254296
],
[
2.0093715,
2.00938,
6.512398
],
[
... | [
true,
true,
true
] | Au2Cd6Pu | Au2Cd6Pu | A6B2C | [
"Au",
"Cd",
"Pu"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
94,
48,
48,
48,
48,
48,
48,
79,
79
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005731231_2_21__id_185125",
"alexandria_3d__file_alex_go_aad_001__id_agm005731231__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4908292346368552596691645 | 4908292346368552596691645127580292345706031287897633281405105142682542701035774414870336498819826278225403188480090207585609963255130563196719356386561716 | 2025-04-16T17:36:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.186365 | [
[
0,
0,
0
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[
0,
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0
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[
0,
0.54047589,
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[
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0
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[
0,
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[
0.47127766,
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0
],
[
-0.47127766,
0.03554204,
0
],
[
0.47127766,
0.03554204,
0... | [
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0,
0
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[
0,
0.008353814296277117,
0
],
[
0,
0,
0.019986551840964175
]
] | false | null | null | null | null | null | 0.606053 | 0.418352 | null | CO_1135053701251525128863551 | 11350537012515251288635514908784663074173040321758043591111252382392326914281103051437204870809372687383745554675088731744650055830775407288440792143682162 | 883530114635004321017004777927264646354078499509827889649966816778946991820981650971578765473062845331393218085539352605171208632562016537124693971584207 | [
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4.0163225,
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0
],
[
4.0163225,
11.32545217,
0
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[
0,
0,
4.1442011
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] | [
[
0,
0,
0
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[
4.0163225,
5.660183747496879,
2.07210055
],
[
4.0163225,
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2.07210055
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[
4.0163225,
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0
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[
4.0163225,
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0
],
[
6.414302870957201,
-2.61301897058744,
2... | [
true,
true,
true
] | Dy7Nd2Pm | Dy7Nd2Pm | A7B2C | [
"Dy",
"Nd",
"Pm"
] | [
0.7,
0.2,
0.1
] | [
61,
60,
60,
66,
66,
66,
66,
66,
66,
66
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005838040_1_95__id_305375"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4908284067268397244096651 | 4908284067268397244096651318170862654874472419416306822845299889703206789032430847247683259037598298529375190232075062292019835263210332263179137839571750 | 2025-04-16T21:12:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.285137 | [
[
-0.00446931,
0.00446931,
-0.00446931
],
[
0.00446931,
-0.00446931,
-0.00446931
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[
-0.00446931,
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0.00446931
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[
0.00446931,
0.00446931,
0.00446931
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
-0.0012003197369337124,
0,
0
],
[
0,
-0.0012003197369337124,
0
],
[
0,
0,
-0.0012003197369337124
]
] | false | null | null | null | null | null | 0.007741 | 0.005161 | null | CO_5595206232086664526191874 | 5595206232086664526191874461115990019302447452260910600374565700953010924318127308803030187591178626429426689459590250620182065853913495130870154460756252 | 8998613533040615301522287436839955790927836086525746751571240777446628087700399251739661079335715060428913952167612790714728918366482892158776838299939422 | [
[
0,
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3.43809883
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[
3.43809883,
0,
3.43809883
],
[
3.43809883,
3.43809883,
0
]
] | [
[
4.29404224185373,
2.582155452527258,
4.29404224185373
],
[
2.582155452527258,
4.29404224185373,
4.29404224185373
],
[
4.29404224185373,
4.29404224185373,
2.582155452527258
],
[
2.582155452527258,
2.582155452527258,
2.582155452527258
],
[
5.157148... | [
true,
true,
true
] | CrMn4Tl | CrMn4Tl | A4BC | [
"Cr",
"Mn",
"Tl"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
25,
25,
25,
25,
81,
24
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005466421_2_3__id_473853",
"alexandria_3d__file_alex_go_aag_072__id_agm005466421__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4908551638724227767224956 | 4908551638724227767224956591168153294022494012652815820444334887364758240932508379394844600815961225204169681463031247676480245078812651741400825373327777 | 2025-04-16T17:39:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.378434 | [
[
-0.01046219,
-0.04907978,
0.03966451
],
[
0.01046219,
0.04907978,
-0.03966451
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[
0,
0,
0
],
[
0.00819782,
0.03668044,
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[
-0.00819782,
-0.03668044,
0.03107979
],
[
-0.0338463,
0.0083129,
0.12831889
],
[
... | [
[
-0.002499109678682437,
-0.00017102374135454616,
-0.00009278096938262352
],
[
-0.00017102374135454616,
0.0006283596370900185,
0.0006483892702673996
],
[
-0.00009278096938262352,
0.0006483892702673996,
-0.0021718303243387334
]
] | false | null | null | null | null | null | 0.132968 | 0.055014 | null | CO_5350785792996229312291916 | 5350785792996229312291916120837064276139971169577348440268323601754008839746362840617846683153684209074087065792487616353677051925136724706504877284921697 | 685410123065715526436719403847872292561048307423546895955944362767451881238382158404179821308590592102461209493588973977273267914659758232015329947469813 | [
[
4.1072389,
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1.08335505
],
[
1.08939475,
8.15082485,
4.19726851
],
[
-0.50169046,
-0.04378915,
10.22942872
]
] | [
[
1.7314585273503154,
6.337135108432878,
10.090469203813187
],
[
2.9634846626496842,
1.7699005615671222,
5.419583076186813
],
[
0,
0,
0
],
[
0.3062572478922512,
1.1868232114547783,
7.16632666072414
],
[
4.388685942107749,
6.920212458545222,
... | [
true,
true,
true
] | Ga8Sn3Tl3 | Ga8Sn3Tl3 | A8B3C3 | [
"Ga",
"Sn",
"Tl"
] | [
0.5714285714285714,
0.21428571428571427,
0.21428571428571427
] | [
81,
81,
81,
31,
31,
31,
31,
31,
31,
31,
31,
50,
50,
50
] | 14 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005680930_2_84__id_298827"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4909319673389118900129724 | 4909319673389118900129724604411427886399644825223683615655733722091304249815153814743412072532065938985485131125066214312966342591445515104306595385569517 | 2025-04-16T17:50:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.319005 | [
[
0,
0,
-0.00995973
],
[
0,
0,
0.00995973
],
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
-0.51619921
],
[
0,
0,
0.25388649
],
[
0,
0,
-0.25388649
],
[
0,
0,
0.51619921
]
] | [
[
-0.01862490810476318,
0,
6.241509125883259e-12
],
[
0,
-0.01862490810476318,
6.241509125883259e-12
],
[
6.241509125883259e-12,
6.241509125883259e-12,
-0.018694323142129324
]
] | false | null | null | null | null | null | 0.516199 | 0.195011 | null | CO_1113964517748855385790510 | 11139645177488553857905107840793242979800674739304791245276789112582889012824099435160629936784820989152000636212417095669221430064164985259710430063612947 | 8128403401041124451394714104486406521248671053411366925679730735828217790637088942675660425372409613224850497098121051708977847755074230505317026620661463 | [
[
4.54746334,
0,
0
],
[
2.27373167,
3.93821878,
0
],
[
2.27373167,
1.31273959,
8.85861996
]
] | [
[
6.82119501,
3.9382187775187876,
6.5940355732504505
],
[
2.27373167,
1.3127395924812126,
2.2645843867495503
],
[
4.54746334,
2.625479185,
4.42930998
],
[
0,
0,
0
],
[
4.547463362737317,
2.62547919698583,
7.463119343046211
],
[
6.82... | [
true,
true,
true
] | Au4ErLi2Pu | Au4ErLi2Pu | A4B2CD | [
"Au",
"Er",
"Li",
"Pu"
] | [
0.5,
0.125,
0.25,
0.125
] | [
3,
3,
68,
94,
79,
79,
79,
79
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004803643_2_23__id_99530",
"alexandria_3d__file_alex_go_aab_063__id_agm004803643__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
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