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PO_4267560443990424392747167 | 4267560443990424392747167563604210379261941526418070790055565227239228247021533923647531204148555686181606252837552494316410269807180447210926909719483199 | 2025-04-16T21:57:13 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.400513 | [
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PO_4266506694303801119606267 | 4266506694303801119606267071046214880053769341649943906286951249837322175934067298926990434229866675490421738979620022223298327113503117863052845688431352 | 2025-04-16T15:45:08 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.215897 | [
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PO_4302997577770768679222697 | 4302997577770768679222697480707381708712819731735692608202278893015342125454861535596626243934897412140707086969552359069558246741902488263071578611621518 | 2025-04-16T16:56:41 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.190792 | [
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PO_4302493422307502138600236 | 4302493422307502138600236911547224110216601030429549522625736978344652663529557401683940914684738554114117783654818124940129331139765409615529303684793375 | 2025-04-16T21:57:13 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.391791 | [
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PO_4298628286031314161719786 | 429862828603131416171978616816125028829626211821114362979766503583081827658862880692012848932838310225445345565346837905604681235350716743978201943962562 | 2025-04-16T20:22:06 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.415431 | [
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PO_4275651957750109291519352 | 427565195775010929151935217082840332199843191367036332169513595208497587277407296919843793625992407470375526398071844734617609214492363165142998662329212 | 2025-04-16T21:57:13 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -19.743123 | [
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PO_4286999628644440401137614 | 4286999628644440401137614124960082590080657365938230271952154199407094348574090816281397110913896601874511524860091698222328221890826166119237885229370128 | 2025-04-16T21:22:14 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -80.892471 | [
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PO_4288964867780532674925659 | 4288964867780532674925659302729046526903466662106133562512447066485281877909229814704389919304673866600287681492107051199471183651782959694914997049515661 | 2025-04-16T21:30:02 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -121.262772 | [
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PO_4330429197830573115107311 | 4330429197830573115107311325088810838059155007444705631660349661597015920990286889526800052548678374823657092381628770131543635061730036433949858426316063 | 2025-04-16T21:28:46 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.207512 | [
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PO_4334660285852366122132970 | 4334660285852366122132970859611489271675870579840481472402065804219198984982240071267896322279530603661753258030494796284393803599181167614845654520480385 | 2025-04-16T18:40:35 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.36525 | [
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PO_4334286788390904430273455 | 4334286788390904430273455910397589571283652502119131048474355128346052293095410764826571107610792750195350676345403403658579209721982417653929388386096413 | 2025-04-16T17:11:08 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.198771 | [
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PO_4319657438223303219064334 | 431965743822330321906433409430334325692843045506277496582406543701806554541599859149063624137521256569111425288568613395296438034664304182374313514779154 | 2025-04-16T21:09:01 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.143477 | [
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PO_4320823488232023276082072 | 4320823488232023276082072221341261894420458087340727367916303224939749836888548197277391775354486506865778450322503206422791750282908209848744617462851733 | 2025-04-16T21:52:07 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.247429 | [
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PO_4323704419857558423563308 | 4323704419857558423563308828910030665725314936265721599371928529195099123866318215970901515043693735752586595196862087486153113520749594993855655183163491 | 2025-04-16T18:54:05 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.202676 | [
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PO_4335094940473445405455787 | 4335094940473445405455787175476205836478768887738368286080007604538857535365096885163377442579880185981032005306268987358420393358194671190126864255244834 | 2025-04-17T17:56:16 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -1,227.676968 | [
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PO_4313280468773767878681214 | 4313280468773767878681214204978769531264754920504441871129504341241281307798163573677382224226956582528197257669890209402428549095023265861158103952613529 | 2025-04-16T16:08:59 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.215398 | [
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PO_4306965090815062952435595 | 4306965090815062952435595815693221174174657188133122570147623381104604287157311784801683214538650583562656069459624566452779705102670766816931856309690412 | 2025-04-16T20:58:52 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.361823 | [
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PO_4361392444791005837688145 | 4361392444791005837688145844565702296067748551227818041224732690594056739152660369075406885692884939627819687696090642554569068194817356626220479859788752 | 2025-04-16T17:31:41 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.284494 | [
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PO_4368524747421758446384288 | 4368524747421758446384288221386740176728525141684452290953727640063958603781143383719724451267699191702942837489035129218427262175970677096846439777273690 | 2025-04-16T20:03:40 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.355115 | [
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PO_4365211312757419516518623 | 4365211312757419516518623642763283749840308513098546550738539680275695623252510321885022493229561969238867689445068748549018902249596140138181170069083935 | 2025-04-16T21:51:46 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.113145 | [
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PO_4346572666413542713251528 | 434657266641354271325152852342975315230015348415473805199985837106175502131998070695574163850732829546043791881868167785596809134105664782040624286230847 | 2025-04-16T21:56:50 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -1,227.556479 | [
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[
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PO_4347866411858528255819076 | 4347866411858528255819076357115662060335818998404723009172478813793226781842383364612358359539095294865291352511696847928517922817103803670423377495098716 | 2025-04-16T21:43:16 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -19.676831 | [
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PO_4359002975326452025784307 | 4359002975326452025784307957555897996648258611008391138188076830322967993030669695808154093801395260442766700073440214708762487668898193595036864920574912 | 2025-04-16T15:23:03 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -120.657701 | [
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[
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[
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PO_4355706493543318651183519 | 4355706493543318651183519294737627059310555893062143084526666978732619034641075271917908663819388058850258589247637070139898648677986125872194395276241544 | 2025-04-16T18:32:26 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.196945 | [
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PO_4359234268818461929732945 | 4359234268818461929732945691827163483512760059740156407701961001957282217741920397756028865420390235923374305653919995027817439359480379536777271321387873 | 2025-04-16T16:56:51 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -15.228048 | [
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PO_4384926344923216313997849 | 4384926344923216313997849386130564650763955054736697042932688258052563396082316252028956789359588128531227995148857779496783181664314099791592912922678822 | 2025-04-16T18:26:36 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -533.406116 | [
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PO_4384951370741230085823305 | 4384951370741230085823305428154476376713809106964126409275987813205499899648173336458427130058927905739567883738025712477345785014577589583428446976550491 | 2025-04-16T18:52:09 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -501.1037 | [
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[
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PO_4383878714289328555364476 | 4383878714289328555364476150068118920298926605855970811972418540404322951753216302734017094548791862341497879818981449317883034525955613044180768628851827 | 2025-04-16T17:32:02 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.175448 | [
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PO_4406491068174977312634079 | 440649106817497731263407931595400455022820195800133331731949220865965168322184648586243433296419437496610552505106770991547892311818231514942382619414498 | 2025-04-16T18:06:19 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.204238 | [
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PO_4373150649136086991126122 | 4373150649136086991126122806669846485643227482077039833534415297099005256138863649888385247435691788346464674449242284787143070408303710550624276018512437 | 2025-04-16T16:54:22 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.273445 | [
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PO_4800284354631243410470291 | 4800284354631243410470291612112717629887080258819233703109008677072179236346161280783799811918896268758630014684030974933317289732329321285407023055775753 | 2025-04-16T16:00:44 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -537.697994 | [
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PO_4800295309841428053005641 | 4800295309841428053005641099262901289055170528494130838135726500268994517394183594375076501121771928211229513654473404716565840999665912081304312665361382 | 2025-04-16T21:51:00 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.406293 | [
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PO_4810260939596916510280900 | 4810260939596916510280900363148639631073565825926968649962363757538150460809307613632808240791429276887831985200238505026437056357806996921634263788484185 | 2025-04-16T19:01:02 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -60.22615 | [
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PO_4419671406502217434685838 | 4419671406502217434685838290428520419886364953703827276598900904189111468643809769908014264121952658677133184608993566470546408204916046566502347924064572 | 2025-04-16T21:13:40 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.189418 | [
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PO_4423532811127301984730214 | 4423532811127301984730214092872207904520304256229796343249948943223396434088513050349392664412675127767591384736103583156693740537759290445914469929918905 | 2025-04-16T17:56:02 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.200971 | [
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] | 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_4425442752660170744389317 | 4425442752660170744389317778871962677796442031511044995694916055397418173946494168399589879543324873295727864541764030374517833332317877866040252217534992 | 2025-04-16T21:38:17 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.191433 | [
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PO_4429966821210871628690638 | 4429966821210871628690638201180182611595343673040152904283562686419710643690025632323377809251947654739878629772500309171850212849277950936782257167733599 | 2025-04-16T15:43:54 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.190883 | [
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41
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PO_4429928345239612403945463 | 4429928345239612403945463608579163414273495234944015211569378226175614197175461729903730765637458073408059204698685264419976137011255650746991615375702641 | 2025-04-16T18:05:23 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.895467 | [
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PO_4429432825938670777211260 | 4429432825938670777211260823513790079011740494535170832765550641149184224215704075179061086306663117821219062295835814710757336121046694435367727003984886 | 2025-04-16T20:19:02 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.145823 | [
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[
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PO_4802811818547426616731975 | 4802811818547426616731975389807060817631968408834513480231353571907065536352263977375012334428281433357229528617007062637283507821809977826550256097757982 | 2025-04-16T16:42:03 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -548.768922 | [
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[
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PO_4833966438156717320010045 | 4833966438156717320010045897355790860442204176871629183880594007068329088599552190620448679722385448594526786844791525448373587565988452318504681095354555 | 2025-04-16T18:07:48 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.193657 | [
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PO_4833039307869415933321917 | 4833039307869415933321917250151550890105984771574697985635542498553884077267648703569722132858887649498978178468939337958476054059335274898692224238733901 | 2025-04-16T16:03:51 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.099539 | [
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41
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] | 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_4836333900430229334285439 | 4836333900430229334285439754416171340176705409554958202716096833732114616984901170860740304351343069822204399991442228398409160891948978732388799365058919 | 2025-04-16T17:08:55 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.170621 | [
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1
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41
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1,
1,
1
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] | 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_4829495225407843960995395 | 4829495225407843960995395092715414280264276448579209258741169070735117199713060882511818871223559192934700666941291760376685622109367541867010098749774635 | 2025-04-16T20:50:01 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.149529 | [
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[
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true,
true
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1
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41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
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] | 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_4831734715568060025214482 | 4831734715568060025214482617025341818006658889223993236604982745217594191330456359149404597133909051657179797333507972174125519136361261159590297557045079 | 2025-04-16T15:43:44 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -7.938738 | [
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[
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41
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PO_4814948652188452909824688 | 4814948652188452909824688504992887372028572788558855832917086028563068897908211100927161281779603300482117772294747155440000521209599088000283140577340818 | 2025-04-16T18:56:50 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -79.931018 | [
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[
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[
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41
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PO_4819364463394142266124930 | 481936446339414226612493067269004537951316925347070611468895630760010151437189026687160105256413370701332183926421959073227514557455062612902400707290903 | 2025-04-16T18:15:45 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.215641 | [
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PO_4858756618620001139731835 | 4858756618620001139731835742502271928062080964496184902059675533686416921027893508325931070348026537490584145714267667099075279720718963220921121843658134 | 2025-04-16T16:29:25 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.155204 | [
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PO_4858600516707339746758737 | 485860051670733974675873718072136670893659854022992683397899642513726015036396993380076300440456688304689151899691808701064387871356642584091715096868065 | 2025-04-16T19:57:19 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.223413 | [
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PO_4856767961849766049810881 | 4856767961849766049810881062325449392081743070547639337885976380058333770271848423732602606909012751305155815270918389624701306004905754876504887620568426 | 2025-04-16T15:42:40 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.173915 | [
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PO_4862644051632979503082161 | 486264405163297950308216179993502217574773087541180031275697868427310594335506597401097665668290433404320072341801178400472558044150216332417076160511997 | 2025-04-16T17:11:15 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.395365 | [
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PO_4847552648141210819105679 | 4847552648141210819105679903801223726590296443647756560693445402001603630175696986830238582029745071538442837205168799759149863814409189366238682724568467 | 2025-04-16T16:41:55 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -1,093.90835 | [
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[
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PO_4855362685902913079713364 | 4855362685902913079713364455243136556361143242490869435979679194893889517473720433849756009994653973802428813372550162650030059670928421610728830841190390 | 2025-04-16T21:37:22 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -478.157086 | [
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PO_4872978803588168053837137 | 4872978803588168053837137776808168894726820117489072799502727578883372644905637601606553734670957301993877458148870473643818685885835510217216090985188495 | 2025-04-16T17:33:30 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.141058 | [
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PO_4883542783658709303409285 | 4883542783658709303409285136543778744698189152394244125706360796802077406634665031934568147405337377904941674929304858233809792365640567430230987547135270 | 2025-04-16T17:06:23 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.249587 | [
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] | 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_4891369105159324278126052 | 4891369105159324278126052224188712335869375315274162464068179835737468531655549654736636560003313548859852449048909012819840948993677920628436060592593423 | 2025-04-16T17:45:08 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.198654 | [
[
0,
0,
0
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0.011511574754343043,
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[
-0.003421243462699931,
-0.005792587240077583,
-0.014075355530256918
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5985354188904863021548412 | 5985354188904863021548412295645976422975216168262928425746601695351514685975230238150168546469499249892402265653122035852892435376842069426219943271909815 | 11609969843135768254874852755002002399380741447622711151543940331393547879323329681672984277270668168438352815391715145091665442927229740102221580252934223 | [
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[
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0
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[
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1.67616314996
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true,
true,
true
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"Nb"
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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_4894983554110637129856963 | 4894983554110637129856963738151940742474455465580618704331221288219754721251470012830880530368328896223929560161617313157572263425838623612332951406382881 | 2025-04-16T21:17:28 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -1,204.14217 | [
[
1.85104665,
-0.5686287,
0.1025825
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[
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0.16588525,
-2.15120451
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[
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[
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0.01552632,
-1.9253172
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[
-1.0419193,
-0.17832384,
-1.19133991
],
[
0.99247573,
-1.9312193... | [] | null | null | null | null | null | null | 5.227031 | 2.433802 | null | CO_9712449439883942584622651 | 9712449439883942584622651515977686632173311673577640735166527575256817967372663729999877391528285389858632979841551216047632516446692047903201940155216054 | 5491921910127509143105555900556523343787293543976645330723167597590032036977776749065949606070796694048320119571539283422182522891106815639930736917095530 | [
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0,
0
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[
0,
13.3712635379,
0
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[
0,
0,
13.3712635379
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[
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3.8555021,
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[
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4.70913478,
5.01236555
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[
1.57841122,
3.92758028,
3.32954844
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[
6.13668326,
2.4093086,
3.72776916
],
[
4.03640866,
2.82299763,
1.69787017
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[
3.63575868,
2.24935174,
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true,
true
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... | 128 | 1 | 3 | [
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"liquid"
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