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PO_4724629672031180867758274 | 4724629672031180867758274657845539258699786236109194297589411880579771983211345315235227682461798255029724194472136832670147037912643445369762198343169784 | 2025-04-16T17:15:37 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.207656 | [
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PO_4711732318356398997065706 | 4711732318356398997065706954660807024439165422388434916881257754638815277790997373365689002046505972354360895388044635175882350588876980442808123857678142 | 2025-04-17T17:56:16 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -59.597372 | [
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PO_4715408808396589192599331 | 4715408808396589192599331091341122781015389735218053697765874495648699006958724949143009576150373992591697961519904070098001616368127301511880829098315941 | 2025-04-16T21:28:46 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -14.97072 | [
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PO_4701048421277317417141388 | 4701048421277317417141388933898761827621487662884169459278778250750192334003409791449506936391821630305935936579565511288324611991369450294017658792935248 | 2025-04-16T18:12:11 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.379297 | [
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PO_4703140727765346620542075 | 4703140727765346620542075242872151533923564799088550418859871120952908453130811626809707950430511419312392572145592394938485056427871600835300974053259148 | 2025-04-16T20:28:56 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.211167 | [
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PO_4706897846528974404219633 | 4706897846528974404219633184944341183078850615521344048510200658433117263837308633901426732388995753551180548566417947349413145910671563141590794897488597 | 2025-04-16T16:08:27 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.172256 | [
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PO_1064492725734043937800110 | 10644927257340439378001105431618296035657533250601901315828836765024386223220576782537416834912973908657482476644177228015809483684765588782183975299266500 | 2025-04-16T19:06:05 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.222813 | [
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PO_1022835403280236299833676 | 1022835403280236299833676265132986570551346282165050902032746468780167976919359272871612095482438101266238950354179504707658280575631393871509622393947456 | 2025-04-17T17:45:49 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.186377 | [
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PO_1065213037144063793199856 | 10652130371440637931998561512625546942367438554820438389330765433512736082210088866314312275547264607210782503706848560420224376664360047931658155653047463 | 2025-04-16T16:10:07 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.897536 | [
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PO_1064777866779336029735163 | 10647778667793360297351633399074438286305137883560387516724593740452724938894223049812145326454615402615633860427120625553796795261515764840815413318014755 | 2025-04-16T21:09:01 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -60.231882 | [
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41
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PO_1066023921088739608946844 | 10660239210887396089468446158798198662164135285507400846075194586374241687593968255645581636719994473814442456922187478469513254317188025590596174442065454 | 2025-04-16T21:14:40 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.378671 | [
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PO_1022497754093835312966067 | 10224977540938353129660672885539910568980411779420365715322451046658170602396853508499624156520766389995168232376716972211958972741226756186739139753964525 | 2025-04-16T16:03:20 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.156568 | [
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PO_4753615415071785056796679 | 4753615415071785056796679911128398664842414926390490724826031809250252275375572946394589193813463618124654131599526007976381228465907159348367532686668171 | 2025-04-16T18:36:02 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -121.943758 | [
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PO_4738152957841444699396194 | 4738152957841444699396194210819808540254190648969230280054434935623385344777757130426371349357099149507761980376776482376020075255728979900697235880542002 | 2025-04-17T18:48:22 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.16193 | [
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PO_4745215324709832728798044 | 4745215324709832728798044373278455308211588656534107253902561016445736057029312899978432920426401138059237139936282597743353944818862067456508853930033439 | 2025-04-16T18:55:55 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -60.307414 | [
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PO_4749541135022848259163850 | 4749541135022848259163850174181591133748171748062047068396896470895149021068026302170694520204098962825289677031708094444895237286857755616667975494967872 | 2025-04-16T15:44:12 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -15.34564 | [
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41
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PO_4757849923175833532542939 | 475784992317583353254293964005483905443204798746862074913541349789549491261041530914881921980529025073942409100646788387663852719256012537196238976837151 | 2025-04-16T17:21:11 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.148783 | [
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PO_4732065602773932288264952 | 4732065602773932288264952005712427651209575475880176265011637046669804164096049652773026446415454294717764386717805061639670281003291578913682656567992175 | 2025-04-16T17:26:14 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.174254 | [
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PO_4772992310416536430578700 | 4772992310416536430578700248489640034799755080419829730831533673056072236117976156919737206749400747400596076724966426727550245154191391215582752031785985 | 2025-04-16T21:22:40 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -60.303935 | [
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PO_1023423530180729667737815 | 10234235301807296677378158917340190809081433538474455822800164688865558170660136916848191415022002959975743340993086841904246807386574348309338287980974425 | 2025-04-16T17:32:26 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.182519 | [
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PO_4788151798405352129845064 | 47881517984053521298450641939746097468068239035391353008783606769712662174748679712823965310245439713880585693458629974342386617762975565279970803536117 | 2025-04-16T15:44:12 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.209814 | [
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PO_4763545184299977476535893 | 4763545184299977476535893056679458806794315084264351157634739897544798146077999100581266133594461724054847895927203229670454336246034245453123427831092064 | 2025-04-16T16:23:37 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.148673 | [
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PO_1068356933654080291573812 | 10683569336540802915738126242091327868182784379370428852004849683357410777483129234012882601262482597857273238383474158526358353597096763363587859238844981 | 2025-04-16T16:03:51 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -116.402202 | [
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PO_1068775893554753101456602 | 10687758935547531014566026925212258609700183526842064668747535778510307813976856816903836508079425518662664388075065975245897236703609330679506483087155778 | 2025-04-16T20:35:09 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.206314 | [
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PO_1025788610878756850539881 | 10257886108787568505398816810230107754024571752829002872265025433481082159539339437490094958067162016046680763130003328620015114462151012865263323501513012 | 2025-04-16T18:54:39 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.187876 | [
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PO_4796555083756865312321769 | 4796555083756865312321769462668376610366047692536130795009942119362615893445970094109153491833665779722567015623516038387138615630031987580135244172995211 | 2025-04-16T21:09:01 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.121297 | [
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PO_4514939772188803530524043 | 451493977218880353052404394132540930883088841619248793110344862117261717747592400548427200790098436391445288636446290216268241167436121792337023629085120 | 2025-04-16T18:08:36 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.190759 | [
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PO_4515847573070689264024061 | 4515847573070689264024061130096690137869945920080342088819602831964424736022013840452567093390229429774693022385359504393448728682396248278944103054775808 | 2025-04-16T18:27:25 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -18.630366 | [
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PO_4503914131960454249895917 | 4503914131960454249895917859044287683524658755246439622690392883768463406135055293405229266292898561220725062901112954310488961402412942722728665261606383 | 2025-04-16T20:38:41 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -121.730494 | [
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PO_4953040452256030917548412 | 4953040452256030917548412722424371168821576154651826149550305706180577339868566943657614831841636820024190477256791697014133472118750647781020960084352988 | 2025-04-16T18:01:59 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.190584 | [
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PO_4517371133873710927553507 | 4517371133873710927553507684417750623855629821104439584810473396399232587033621314398503859012391329037272502909008617050929510995527829955416383277908017 | 2025-04-16T18:11:11 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.314719 | [
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PO_4512106988821033500882636 | 451210698882103350088263669550054044153737413322589142035616210139520028483852878618372535112156419015198679776433757308216464880997650023266199708522209 | 2025-04-16T20:19:31 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.158731 | [
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PO_4512359774327062238718586 | 4512359774327062238718586806799173967585310675959541801899069337304569518481890591142272358780129456923530066134495924361098295250258268013732526353420119 | 2025-04-16T18:29:57 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.18651 | [
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PO_1071237640968217800323940 | 10712376409682178003239405675801906226287732737005847759535893588625558547952124892222678943552193761675268610970214710037760816063440603363320944888572048 | 2025-04-16T16:56:18 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -11.324048 | [
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[
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PO_1070780045652141690180049 | 10707800456521416901800495762646658986698000156207176697167116719791794876844042212039081990716994578664768225286178128046812482432494395641275164256835277 | 2025-04-16T20:21:52 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.179482 | [
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PO_1071595608798179082748840 | 10715956087981790827488401390623473947328593799622083951140279843479976337205849392660383053393519872875829498252435868164918389791600569409415463454843294 | 2025-04-16T19:57:46 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.199734 | [
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41
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PO_1070520882938265116282461 | 10705208829382651162824610421855415158785610408184242377610312061535103141751705660065460810835994326485387081449938551607241825572380094279554011590458943 | 2025-04-16T15:14:06 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.195854 | [
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PO_5002832732820017452995787 | 5002832732820017452995787748684554317529188354823666592842630322840803576540771602883641477005629556736029788708070201745292030502306882015984989436061082 | 2025-04-16T20:52:54 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.206075 | [
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PO_5009215841778208695673666 | 5009215841778208695673666499855906997908962232405244706649588432493741402172282485587787063375733612593749486980727591156570879685944293905980807650654279 | 2025-04-16T17:54:28 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.33717 | [
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PO_5020689650620239045789188 | 5020689650620239045789188181004451729836510680367920427221164538358069769166640617053614000051463898108010923443921780796037146908644033522408746616176207 | 2025-04-16T21:38:17 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -548.394544 | [
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PO_5006406664199806986305722 | 500640666419980698630572294984736160209514717505388542122728038132243145738319160188243754123591910141506606837841259810947508283731176677615743925343985 | 2025-04-16T17:49:42 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.187946 | [
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PO_5025512922185162041015424 | 5025512922185162041015424452916706694366341003208079700659291363193873597034737168305172164920498218043080762634356463159899623908521635795096744579597708 | 2025-04-16T21:57:13 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.15116 | [
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41
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PO_5030995453836181527551357 | 5030995453836181527551357463674106625398956589419589740070224453207551010379762196897691425244716522059293170382283868636780325437906970871487004935348818 | 2025-04-16T21:37:17 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.201093 | [
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PO_5019498736506162747540038 | 5019498736506162747540038835050333762233960167360841530264572298133371828208630877829215565981213566023187646857826121596414733285358033831227379233107490 | 2025-04-16T19:57:50 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.101843 | [
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PO_5015853078267929350028938 | 5015853078267929350028938569352664701739252708427080135330208349913337690945637409779270866059842572526648283271962588534169612445145362100676062627926637 | 2025-04-16T17:09:42 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -60.313096 | [
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PO_1026827914179990538340270 | 10268279141799905383402703804770024615556497306396882717754036232497163083655013985453597566848498792026865331377633546173029115282538888579299190321873375 | 2025-04-16T21:57:13 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.200511 | [
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[
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[
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] | null | null | null | null | null | null | 0 | 0 | null | CO_1201719292477453057851711 | 12017192924774530578517114901189339185424896104777040060637208886182804457995838849593148962106160544667714691353589660388563362478144395016074164216665925 | 4747495168477444014194233402732567356668894692544113495783730485755185234533240711460162433387871570992316196097315602619148476956332119308253599248940377 | [
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[
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] | [
true,
true,
true
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] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "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": "11592293065546250457338442... |
PO_1074484834116066424609358 | 10744848341160664246093588153959203368590904927180807864836866776503281543933166445966532339985941849186258988194309815248022166146429865970257870958579035 | 2025-04-16T20:15:40 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -536.402506 | [
[
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[
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[
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[
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... | [] | null | null | null | null | null | null | 1.476732 | 0.827631 | null | CO_1184039038549095550285089 | 11840390385490955502850890899548337003527990125491153747854164500849387865025291252411035497108699376969740484569743234610813530596844697148896554727607039 | 3914096372735343721132396020940603126404969145599651361982305937673190275549991340112638048045965424082241531048126050387868141363475913259518290196107856 | [
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[
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[
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[
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true,
true
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] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/3010/MD_5234734523757151295413010.json | null | {"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "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": "11592293065546250457338442... |
PO_1028177574616921455328340 | 10281775746169214553283401379048939283517355141222525505639082462481020461390964705215125407940957679668735872980515378762569825744071473223967431561573505 | 2025-04-16T18:32:26 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -1,227.962898 | [
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[
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[
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-0.293... | [] | null | null | null | null | null | null | 1.676605 | 0.693515 | null | CO_8161279495446645292516533 | 8161279495446645292516533218886348396468236664029492868578675877926821772618062594646922370046205939632718582747537595010912717394214976067491468916299433 | 10058397905494692869823924240579077911183981322081653569891564939824076095891128731446458153360810712709924623923441125957066092207705305515677167431135740 | [
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[
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[
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... | [
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true,
true
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41,
41,
41,
41,
... | 121 | 1 | 3 | [
1,
1,
1
] | [
"sia"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/6773/MD_1290395150739458104346773.json | null | {"configuration_type": "sia", "hash": "12903951507394581043467736416266145974836347382113943123752542664013773418292807774268602675377953475329567250190399102120720482334816828212908743500785141", "id": "MD_1290395150739458104346773"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "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": "11592293065546250457338442... |
PO_1074905251200654807873377 | 10749052512006548078733778349381843581014457221773068432064212804399641108024757922977244155664414448948133455390248521519842110224605687714490203045864820 | 2025-04-16T16:03:53 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.386381 | [
[
0,
0,
0
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[
0,
0,
0
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] | [
[
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[
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[
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]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8877634672565211649053751 | 8877634672565211649053751423278241975421597264919219316205620523423463864988289918173948798256035350789835133069272357303122133774823605741662132392789702 | 247626468669602634982544813473813810886428101994644071696991796031600786657793742067717530117167172945677308124975970550305545963037140005940562787109621 | [
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[
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[
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[
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[
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] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "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": "11592293065546250457338442... |
PO_1028127468742233193511070 | 10281274687422331935110703300656720365745049490044141015962386507369700547033018240539686318743058110610202859620322625234241403305230831257131018852815840 | 2025-04-16T21:43:16 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.162998 | [
[
0,
0,
0
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] | [
[
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[
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[
0.027404753939089158,
0.013859748907669675,
0.0004844884826820962
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7499215906326884572378626 | 7499215906326884572378626115573583361006037325093975627218022595880106796539329925823686311091323338207161805126119238451950745247636906129062698798489318 | 1968925179114260994609828119708375142006055320514164329271163788733827022358602460490482087814456906871204826102387248530684422348895893783762682698188013 | [
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[
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] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "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": "11592293065546250457338442... |
PO_5043248068249512472473654 | 5043248068249512472473654779834158752111244694480840857838595102574587304899516444071204795870645217142169997422379075774057105773965682415889447381487343 | 2025-04-16T21:27:22 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -119.306779 | [
[
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0.15915885,
0.04014645
],
[
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-0.34890952,
0.05234209
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[
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[
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[
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0.01696422
],
[
0.06575929,
-0.148648... | [] | null | null | null | null | null | null | 0.667291 | 0.360594 | null | CO_1042916964186379439047343 | 10429169641863794390473434856844767746944565817431242185621121745051893960766542752247752056531487142931121117777688307500810606485774156176519322887339293 | 9346611765571970398806646755008072755044915496911463066945946236189407626474894876119118291368664870109891333623896807798245343773004237332878427716748112 | [
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0
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[
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0
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[
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[
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[
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[
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[
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[
6.55601977,
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[
8.23511915,
1.55049926... | [
true,
true,
true
] | Nb12 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12 | 1 | 3 | [
1,
1,
1
] | [
"surface_100"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/9735/MD_4659839076329245619199735.json | null | {"configuration_type": "surface_100", "hash": "4659839076329245619199735025454303123682739631840366060402776862818345626975303928620827602364365640985414270825426361445466415675159653667095926037843074", "id": "MD_4659839076329245619199735"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "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": "11592293065546250457338442... |
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