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PO_4681931274716198246105761 | 4681931274716198246105761805322518260669701515504104439142264861247756651380049390613393192826754861877779710320529563793684907166730666591745370777281554 | 2025-04-17T17:35:57 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.750645 | [
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PO_4679986557213041240219201 | 4679986557213041240219201036797806558147359792329554670041642168535462941137540847880095514291512463286517737339853670638346909896507699379441448619058067 | 2025-04-16T16:29:35 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.777851 | [
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PO_4658605045263815191475114 | 4658605045263815191475114582802146978409312937225977875568131936116784409770141909232151174676778591808103770303689971820186924095233471088256714247624051 | 2025-04-16T18:32:22 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -68.78103 | [
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PO_4666606463336236051533009 | 4666606463336236051533009940192791770487446315579842080838361771860244942942808348221135558157934310511210879282052032390340256513171972671621739815033130 | 2025-04-16T15:42:40 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -619.704586 | [
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PO_4658082162232614612986145 | 4658082162232614612986145894932271545394019908124264009858767792149571212269556088999391309972863427486578193685790519039027073704443161986468738605942534 | 2025-04-16T21:28:46 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.74105 | [
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PO_4665744232226397700839860 | 4665744232226397700839860463249233900101814638619078160041010420989916749505271052346071561760242776523573359986398188150083354687256391243224622259663989 | 2025-04-17T17:45:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.741236 | [
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PO_4662725070712741334055456 | 466272507071274133405545616409963835558047801194326392690390415219263515315903359556510259828755860162084349024559250790374503662382471902876756324365410 | 2025-04-16T20:50:01 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.811065 | [
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PO_1060894028501144960737563 | 1060894028501144960737563213498901977562087127457754916117980129985049165546045397685484944460079538408232687323622009901376909812039328879858301660777606 | 2025-04-16T20:41:37 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -601.90634 | [
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PO_4669365837490625703796321 | 4669365837490625703796321829928269936682931035223144633739208433259125885788665686724983565160322363185541383907910537642981518301778303321662088464468176 | 2025-04-16T16:25:26 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -138.366221 | [
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PO_4677904484626311715607653 | 467790448462631171560765342875338773999669167127699784983260859802233634017819573241239368450186176488817365677494105792524454455889494310910850888424619 | 2025-04-16T17:57:37 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.763102 | [
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PO_1020278850597404338433623 | 10202788505974043384336233011415665664489404312899119629284104704103122517227911308456972104970635734039509620661514175083709564073698291569014949690966061 | 2025-04-16T18:14:35 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.761673 | [
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PO_1062041026692307619460265 | 10620410266923076194602653436821301379557998246787392993301305536386465279484353882723376128545199021096878063646017284147768151168613509190318658318321363 | 2025-04-16T17:26:14 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.710453 | [
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PO_1020304921727759488201788 | 10203049217277594882017884093482781716176759890310957446710090933118351296119713227766329040418006928291811390947906509133906756656123455521275574298195245 | 2025-04-16T20:33:21 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -139.735237 | [
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PO_1020416186799020235243655 | 10204161867990202352436557060644498567934751200651038693883468241602585164046729641461363091164622730865599690253018735913859072236631024298889308782322319 | 2025-04-17T17:35:57 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.711687 | [
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PO_1020676800086441967049094 | 10206768000864419670490944317797993794796224450030986009250814248560081358652591778543810149782913055180717553905326369877608179162809769274942486057937408 | 2025-04-16T20:31:48 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -1,424.401771 | [
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PO_4685434858404937192489673 | 4685434858404937192489673893709110809371240069371421710000900321988489069322550325491992515391968829020196621641780325731337004786536112287704805348862754 | 2025-04-16T18:14:58 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -17.862812 | [
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73
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PO_4691645722595089594739516 | 4691645722595089594739516544586955109406077164446480249928398613568207575714364298488792213360745927243685747353352150141724599588489741154938999065400418 | 2025-04-16T21:12:08 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.567723 | [
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PO_4691620008477929018002109 | 4691620008477929018002109396360472381535299372968064436605421637988711615275819092845585428047460925540450864549150690523744172689148763515286338292451925 | 2025-04-16T17:19:33 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.751696 | [
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PO_4692964535049249207942199 | 4692964535049249207942199839636265671820018750173237880852135816715336879252310420577744457253052886599332222650922490416586749287075324249378045751746241 | 2025-04-16T18:46:38 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.736209 | [
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PO_1063149605373560945670621 | 10631496053735609456706215993890610055909469660473044758859353711267987747723564839234285837522321982306113595929485817797149094677668817816503987074460214 | 2025-04-16T21:30:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.716784 | [
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PO_1022022091295467816199496 | 10220220912954678161994966692489443251674861631305303533401418385016792183734273039899160721767163887647521407405316573791128933961764888725336246890880580 | 2025-04-16T19:49:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -22.697125 | [
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PO_1062300141239896854822326 | 10623001412398968548223260028322126566528731841351922419307107547450927687077748101576848965983649741016624589734325534986899810343531513098179548770653116 | 2025-04-16T17:12:08 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -140.628975 | [
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PO_4718355729076179117783554 | 4718355729076179117783554415461993897710991900943470110887180542314772071643981777318044187794301512046668101488997219191974780446380667779755656959924461 | 2025-04-16T16:56:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.571955 | [
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PO_4724632638601148785577939 | 4724632638601148785577939759679188869769649824191878254521284576122348984745719581035765580466989452140858299551179312516479642695461274756231434881599480 | 2025-04-16T16:23:19 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -621.658072 | [
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PO_4725454379742199942543013 | 4725454379742199942543013506948035730520975014353422282662249621353589603134460643433994680536534905819229815362447120683595551632768825150553950799148218 | 2025-04-16T17:33:30 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.793366 | [
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PO_4726247656559818338641026 | 4726247656559818338641026196888294030173207941546378831981973369339400235254573601733852418577267507177455758334032176765551078201933986587549860888553180 | 2025-04-16T16:23:41 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.76724 | [
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PO_1062442338277687938613208 | 10624423382776879386132086212338017114610336993967642967621669198875442161692486886450758537823109818565068445271315018535782476441135103814823357387117017 | 2025-04-16T17:31:44 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.567999 | [
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PO_1063945754788275056466157 | 1063945754788275056466157749891013076076323902172163262348853689609304538388532655065081838695576095867346644094310254526869627948975628478459665403252585 | 2025-04-16T17:54:22 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -599.007154 | [
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PO_1063934925695809700276512 | 10639349256958097002765123715625546893796098822416199046228888266406686605035896175509392102110536902886421313308641078272908411557695287926086810797164583 | 2025-04-16T21:44:51 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.760628 | [
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PO_1021983251224277523442908 | 102198325122427752344290842037581307594663256955798441507128147105266826791064828145900962115744738479323763817106324562775359244138022306944875689668343 | 2025-04-16T21:12:08 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -139.031202 | [
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PO_1021966849650426802498219 | 10219668496504268024982198071481139433190265759602473364321257976102865848945215236525708893885424387407526998362637989992961011723394850043676865550756400 | 2025-04-16T20:13:01 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.734832 | [
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PO_1063215893492210072350973 | 10632158934922100723509738404019754995526432045010774384669484276292879334783248446150173228015673279024297217287181951009394373872286961374456511912128691 | 2025-04-17T18:37:27 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.774078 | [
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PO_4703233464463803896783847 | 470323346446380389678384781015594506830602896650475313352882034958603999170388918754557864561531484169214239354843742608355587293645344066291365918148196 | 2025-04-16T18:47:56 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.759728 | [
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PO_4708821956472544608035909 | 4708821956472544608035909940743860877289898178463092680906719005760047668549849126093959305163783631120790644448789451451570139783898941944565435617706585 | 2025-04-16T20:11:54 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.756097 | [
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PO_4695716731746743206936622 | 46957167317467432069366223084431697191024401875452801820996982662340163528480652155666528309205543728555867426548455358848837238097881152736426249447522 | 2025-04-16T21:43:16 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.283964 | [
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PO_4698209595179468400957363 | 4698209595179468400957363052277369028301235699801559366589489903561784052699257704165849851553507725705807285130496356495863375101334164664140272345573867 | 2025-04-16T17:21:42 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.795467 | [
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PO_4697339386012446195306267 | 4697339386012446195306267881109284023553876911780323920964054293342300520255502346775179651240225480172489221883040140567246248128094566540235220054446622 | 2025-04-16T17:48:31 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.569307 | [
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PO_4694090334691473695572739 | 4694090334691473695572739898177862587922483723752601174133072112874297851512788255696572059312540524118409068853272651189842354348031255622445578657334819 | 2025-04-16T16:10:41 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -92.483222 | [
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[
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73
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PO_4699089574245756309096191 | 4699089574245756309096191575149886751644800016057297372700456669934773474129627379234086971603912708530182202211804929382590585238077169803739746898327460 | 2025-04-16T18:07:48 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.771988 | [
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PO_4711070960153758358608194 | 4711070960153758358608194997174263417425332475746266946800327527426154368964411006932640050833847474238691558825366178209270636448296184487289549396449717 | 2025-04-16T21:37:17 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.763548 | [
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PO_4710569617750552085934153 | 4710569617750552085934153479793021187300320901538001712505076330708579504880330362402993235708565770481312705554281170020181974488221352837257837625350637 | 2025-04-16T21:21:56 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.574819 | [
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PO_1065739289970461279315812 | 10657392899704612793158123231817982424277766821302697641166202387776539984393461367724640999029186194741900988858761152480951845062085415684775459029458558 | 2025-04-17T18:06:06 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.803345 | [
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PO_1064699481245362300196967 | 10646994812453623001969677129186599517152532623300426934115763790541343117132585144426810348914130127217534431931335493214998293157193751822771553266697488 | 2025-04-16T20:22:40 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -139.229149 | [
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PO_1064616165975539672427239 | 10646161659755396724272399322285658829795067615921046546080447944485226356070136496065233173408895854796510735221481132605633104141629079283817859674990730 | 2025-04-16T17:32:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -621.806513 | [
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PO_1065273631993121046556687 | 10652736319931210465566873895597636344095035827768797210940975264316998788021258844607722717947446478297020803209144493241020344867605396573551620794149387 | 2025-04-16T20:58:52 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.574421 | [
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PO_1064759786663561128822226 | 10647597866635611288222260014676379466450079934693051519249023770046855259248415218612331330883126128349483162079470471167389167525899684768839628592334519 | 2025-04-16T20:09:39 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.575286 | [
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PO_1065117160127867683389636 | 10651171601278676833896369142724920067641729563647064848301188492481327505372020393995625040113397232574933336668538492087096841032736866909524654688672173 | 2025-04-16T17:54:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.570209 | [
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PO_1065844049674740107600011 | 10658440496747401076000118854989967626786949429301144072095139275676726593769664413220220637656078923038331167935443688402883911631508435460378001225207181 | 2025-04-16T16:29:25 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.560215 | [
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PO_4741171957964479364705792 | 4741171957964479364705792317168782996788757720200567272417679158421331745688845155984762269961961543952305366675209653509692186408408875446495452165553375 | 2025-04-16T21:51:00 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -1,250.276867 | [
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PO_4753611194384931840892373 | 4753611194384931840892373879803611695746512520190415356422259034725663133394805619784133079763928725188980813007050053240414444146521652651306889991987218 | 2025-04-16T16:25:53 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -140.841471 | [
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PO_4727587075078476556015715 | 4727587075078476556015715872940842698367184052303025327931249193130338492381876468422312877424505904017728213879800120039788384692493002213019353689653238 | 2025-04-17T18:26:41 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.793256 | [
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PO_4736877738173932291265854 | 4736877738173932291265854269224140112391234834617925064219973999028143947350309795557158494662776393863682141405997799300453650670867757984280826332174634 | 2025-04-16T21:56:50 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.306323 | [
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PO_4751263621638484116752350 | 475126362163848411675235065727471562916497207763582935563261443931367533469994771039717874768156240931049265813134465904093240652172548184786562931679059 | 2025-04-16T16:08:33 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.786954 | [
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PO_4744040001944204942360171 | 474404000194420494236017176931297433263382560491243111043144317735484004055457657501981803439670635846297464461435712430995721823160347666774022714608278 | 2025-04-16T18:34:51 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.704971 | [
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PO_4757942058449509098528973 | 4757942058449509098528973170525155204201907168620014958746777737371484813761063237171950594004940209126507036016346287182976077749630944351035721560835062 | 2025-04-16T15:41:31 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.792952 | [
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PO_1067013946942389271902883 | 1067013946942389271902883693837840741868239737130536023322314939854077100130142333521580421388957314002349363708023066582753659544100898420943879892702423 | 2025-04-16T17:32:32 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.728413 | [
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PO_4771727310136964570714672 | 4771727310136964570714672068794639635483795549838224667502503124218772338256751849303992735026470340669817947942530882008921848303099582449771566938219111 | 2025-04-16T16:28:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -601.321057 | [
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PO_4768029326599949912283564 | 4768029326599949912283564713148669853823667081986078537745022517002738962967056631687861450050795009090265969468150648270418992259202248546578523295058270 | 2025-04-16T21:30:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.59062 | [
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PO_4768449434859425568088904 | 4768449434859425568088904089103040742838670908865621353461942967586591767771634237100309071399555349925324186307980890711090920356975383342810798007622951 | 2025-04-16T17:03:28 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -619.742645 | [
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[
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0.799424... | [] | null | null | null | null | null | null | 3.864267 | 2.058998 | null | CO_6030462310928042555153615 | 603046231092804255515361510646045548100008895645355327406029428414270691699312499306974138374839103300339190824110971836071727787273086926246128962165047 | 5388883550592971071089885526792482579752919019314672324205537835226501796472748453776258240947172527728960217738735362044793364119254648063281429294757303 | [
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PO_4769967543093695425133475 | 4769967543093695425133475472991007597511182878786859606062663932481289991248526720061048053117516604324949244704891509279432856950975096522104645121044877 | 2025-04-16T21:21:56 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -10.694201 | [
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73
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PO_4790684706017464963897579 | 4790684706017464963897579194809106464454658572790713207858269047831906143211344011732444317679230990227549151606032107550260992454162054414936444053952177 | 2025-04-16T17:19:38 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -22.830395 | [
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PO_4788929181196291012539391 | 4788929181196291012539391956745114682861731801896720057605413693212318891490655305073261895052790197128850808590740552207488042003923790149107249972040444 | 2025-04-16T16:07:38 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.760945 | [
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PO_4788266733912063013743999 | 4788266733912063013743999097030526604716290513567330219195932764959342367814142111216970011207338553092774868631682803898896438695928570634831726161325268 | 2025-04-17T17:35:57 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -1,375.244491 | [
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PO_1067447870865598143500180 | 10674478708655981435001808122271045854199610685153910123445597210730403246708917648826396491545736909446385856581136498742126912549456214644411697253978815 | 2025-04-16T21:27:46 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.579447 | [
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PO_4761836437503209976879929 | 4761836437503209976879929303913643058778334288555833257168975275216963193745079516409397288758364697002905622082737883721183341382703908710386095721862810 | 2025-04-16T17:36:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -601.95914 | [
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[
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PO_4762450466688131225961343 | 4762450466688131225961343521785243508123631170066588021985127992083420084723325555583525550187074215391244781853502418723941817032890409155984613903173441 | 2025-04-16T21:13:40 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.757602 | [
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PO_4775412881353224836495345 | 4775412881353224836495345145787993918089158690450743516206152538635709725801263556157931449294312225962323266098592566329556861506963350538040782525776053 | 2025-04-16T18:53:17 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.764844 | [
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PO_4775913640934845023667438 | 4775913640934845023667438292347631575123717154459194235289675499530845979208507893063376295301407321198891583048200079073711118577547478583604023815467926 | 2025-04-16T16:56:16 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.549592 | [
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PO_4782216845026596853788096 | 4782216845026596853788096781427710480897028052835348595331162335809175620947703682763241385871152800130262628827943652459944564384510268033114387308280382 | 2025-04-17T17:45:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.775143 | [
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PO_4778903792818376458507699 | 4778903792818376458507699975591848739645247744002073075236655591003628297426725024125412276072352321315826978598416210048095929691278018366459015149995248 | 2025-04-16T20:26:39 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -22.973354 | [
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PO_1025343852975644722458993 | 10253438529756447224589934326881441354191142709153617876311532642658866796332400308553711451023025947308185601433004831863302094691073459131750904647215035 | 2025-04-16T16:56:41 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.795088 | [
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PO_1025556035024676368371608 | 10255560350246763683716083043245722735145693689253713655693953731669581930560983318878110288604279405614837430923592659676920916606060906321815556554060047 | 2025-04-16T18:34:51 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.766811 | [
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PO_1071671745144964813181985 | 10716717451449648131819855468405845129241367724514647697550886022352704269792496075297370961640765147410696891937842983286576061971342496574038147696442763 | 2025-04-16T15:18:29 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.74195 | [
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PO_4508929971634042793345854 | 4508929971634042793345854717135365481752287775446853356036379550965969579701917532046049760777132571287777881660335230446278122000728955628393172419443701 | 2025-04-16T15:42:57 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.76488 | [
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PO_4499876439811243593369566 | 4499876439811243593369566321650664944384131578092988670874613472148271636513659718039787052339312206146153775316980371167550208992895905723270441374069756 | 2025-04-16T20:59:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.78308 | [
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PO_4519653372836547377099277 | 451965337283654737709927742719381585902597841324074424980932297538554146245568484835608570490813880475734861993063235628203190099283307086174706908300795 | 2025-04-16T16:25:16 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.769294 | [
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PO_4953239523573942185265706 | 4953239523573942185265706156924031319953042238029502954076215085360809360661871050310044618638014118334501650311235452041977842314904453296525897735005147 | 2025-04-16T21:30:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -10.667155 | [
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] | [
true,
true,
true
] | Ta | Ta | A | [
"Ta"
] | [
1
] | [
73
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"sc"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/9758/MD_6783397796329532213199758.json | null | {"configuration_type": "sc", "hash": "6783397796329532213199758194928353469298580890112742878454129564930947472718137965839988918508871048156634371095323278482602635024000990737089381091072240", "id": "MD_6783397796329532213199758"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_1069421981525670881899175 | 10694219815256708818991751674817687090078498942701791543516290937283918777364677120995512051628581379057610061698197692687544540796187625266244585561363367 | 2025-04-16T16:09:58 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -138.159375 | [
[
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[
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[
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[
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[
-0.41091535,
0.27607... | [] | null | null | null | null | null | null | 0.969802 | 0.471387 | null | CO_7057537111410377490559656 | 7057537111410377490559656319914217231047170150754249023810001407510601814471068412403549945653076894388703147503619715524287726943878857623369574771221425 | 12026841096252866822623751497715822277689888188113232063373709132230086805336685053477588769964667638271526578273003257392705132252273120834510312571076452 | [
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[
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[
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[
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[
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[
6.60533405,
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-0.07547625
],
[
8.31184801,
1.5741702... | [
true,
true,
true
] | Ta12 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 12 | 1 | 3 | [
1,
1,
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"surface_100"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/9735/MD_4659839076329245619199735.json | null | {"configuration_type": "surface_100", "hash": "4659839076329245619199735025454303123682739631840366060402776862818345626975303928620827602364365640985414270825426361445466415675159653667095926037843074", "id": "MD_4659839076329245619199735"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_4517556126071505627204875 | 4517556126071505627204875929846917782861045588293554418568007526831049104682746583826672594304746643527288070135717974436068097225987385915487285307494511 | 2025-04-16T18:31:36 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.802208 | [
[
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[
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[
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[
2.9335092891633935e-10,
2.9335092891633935e-10,
-0.04596516648907187
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5046066330354239561848196 | 5046066330354239561848196289041004297060808918655588794893314966732968280848560691574181776791808663489743005003921786619044920047643265647196591769733109 | 9926276549163328079502528962302900927292151629031262777223448936840469402183600919764258104074762171957904044150150121253687424724061303203128340212241818 | [
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[
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[
1.65973956438,
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] | [
[
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] | [
true,
true,
true
] | Ta | Ta | A | [
"Ta"
] | [
1
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73
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_4520940958957450276617578 | 4520940958957450276617578475725920993208528720122413974933801640120594612066032192915344627351194415605987554689880124958739942070318953026238668385710520 | 2025-04-17T18:16:17 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -620.195415 | [
[
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[
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1.39932015
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[
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[
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[
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0.65430744
],
[
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0.832... | [] | null | null | null | null | null | null | 1.797963 | 0.917453 | null | CO_1266933190521200450112866 | 12669331905212004501128662957585660399831027648373284509212034532989171168657126743963394133809183997436628321687984667353443592576329443608773226243773016 | 4672394424380825227602771614927279347026744807273397688295604376832212718355736854299389551316593826763525991367976760514441811370348106950737745361178834 | [
[
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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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[
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3.28670721,... | [
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true,
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73,
73,
73,
73,
73,
73,
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73,
73
] | 53 | 1 | 3 | [
1,
1,
1
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"vacancy"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/3010/MD_5234734523757151295413010.json | null | {"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_1068247617835445711912198 | 10682476178354457119121984986857145703860538873458732367277672411449728288560246872708795850120840162932585835974862346440014805484126458911520470553939822 | 2025-04-16T15:41:29 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -619.725366 | [
[
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[
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-0.51290776,
-0.45434657
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[
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[
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[
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-0.82349127
],
[
0.05724482,
0.1480... | [] | null | null | null | null | null | null | 2.001725 | 1.027035 | null | CO_1587323494050088043653805 | 1587323494050088043653805917228608087395579794441173942490424186720208942727341788844116707795547203019910101029043464994150961818620932948844196591181124 | 5493986682822715809226293028246906347101855911001572063081258107289377483819592692164287107040058388609800321750981201927095809100360950127879818265069603 | [
[
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6.0049922886e-8
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[
1.38672702759e-7,
9.93589809272,
-2.44778939507e-7
],
[
6.00499232879e-8,
-2.44778940271e-7,
9.93589802369
]
] | [
[
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[
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3.4148933
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[
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[
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6.57128632
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[
1.80695858,
1.6517932,
8.33547095
],
[
0.01996289,
3.3002748,
-... | [
true,
true,
true
] | Ta53 | Ta | A | [
"Ta"
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1
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73,
73,
73,
73,
73,
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73,
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73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/3010/MD_5234734523757151295413010.json | null | {"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_1068193068639312486501362 | 10681930686393124865013622995078542935152779213191676717853769784552295731535253529933042166321422374008940166632903685923302890631903191612617123174179088 | 2025-04-16T21:23:51 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.782011 | [
[
0,
0,
0
]
] | [
[
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0.008212238931215884,
-0.012228155264313333
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[
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0.029062665255179445,
0.017402411955117856
],
[
-0.012228155264313333,
0.017402411955117856,
0.01174134343603233
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7972859574018050441275086 | 7972859574018050441275086212898533291170136656357719911713204111048547996552264946258813620025425895390451755110424734764554327968754653072044710711131405 | 10347739258079741358436697620292993900462657612358885508921917197417131652030380384385574953865478509114565952805354768915292691190360116732145943434975228 | [
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[
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] | [
[
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] | [
true,
true,
true
] | Ta | Ta | A | [
"Ta"
] | [
1
] | [
73
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
PO_1069542611116493079592785 | 10695426111164930795927854898132182906205904712823440048834422982727725355742999675008503666130961065256952859285427923526363901164714225406736136050622493 | 2025-04-16T18:16:44 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.329817 | [
[
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0,
0
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[
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] | [
[
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[
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],
[
0.04061466583359848,
-0.014946367653293328,
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]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6379981324237374002734597 | 637998132423737400273459740756206455324767309236814324174629386965646822109920187149705287191692961967136713365501090091367072592191332938321273967594338 | 11871170823309714145144737946665877673655907852490913288050495801522313597149236740535938171132017343819352510858643234300164587801401771941181489041672390 | [
[
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0.148087873166
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[
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3.5664502426,
-0.0808742322296
],
[
0.257234517723,
0.0379380628109,
3.38540367925
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] | [
[
0,
0,
0
],
[
1.79558168,
1.85878095,
1.72630866
]
] | [
true,
true,
true
] | Ta2 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Ta_pv 07Sep2000", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "28760584032115996522229208... |
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