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PO_1002649731240687182093936 | 10026497312406871820939364480974783656339111781859165006292851956705688977903793025289844275805066882177441340076510855841850544616709838307077432199511030 | 2025-04-16T21:37:22 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -10.697429 | [
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PO_1002835526762311503756848 | 10028355267623115037568483688428414425080952736544772291919627098241845051657387576092729629092113947807852398566953874915175765339360383320458199394482620 | 2025-04-16T16:07:22 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.770893 | [
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PO_1003127629620797218468602 | 10031276296207972184686021576441894433606983551090503639708513088427149531489494242964594262631967883794831284348686512632549683480061905807964333158317863 | 2025-04-16T21:23:51 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.730866 | [
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PO_4935947939562040375120639 | 4935947939562040375120639947119609007767433038993142690193845497338267624554899557977872190874774172553718161148961032505814848428091827400019911408407505 | 2025-04-16T21:43:25 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.747071 | [
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PO_4931292746385041008246534 | 4931292746385041008246534521041587594719718470998346720901515254789147380951180646217640312364898735031707340361635269185723571393911712466490216358188578 | 2025-04-16T16:07:38 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.74774 | [
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PO_4936257072148111473952135 | 4936257072148111473952135335885014115644889812383973123948292952668659526633384778839496652104490070897873835869440606068037007565094555332472240446797872 | 2025-04-16T20:35:24 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.797439 | [
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PO_4937672576754088825485704 | 4937672576754088825485704597752958764046055358953496077220375082063259664984121408162848346374027840383158853488356737739158140472891250140569112430657833 | 2025-04-16T17:29:14 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.766765 | [
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PO_4930727160773808260857968 | 4930727160773808260857968959821233164756195747545398650301247510600727088979038922608885660757519365332641635504230311606725652202684554210326371896378269 | 2025-04-16T21:57:13 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.74344 | [
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PO_1004442680073441057948556 | 1004442680073441057948556595599674059766673845302799077388994478222110623226941086657426312552677358235766931488639776854610549220516232535490844017484002 | 2025-04-16T16:08:56 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.417416 | [
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PO_1004482814948966847666453 | 10044828149489668476664533785180747013188590054967635010151204785713038372193127385839776702837554467771265945405790265205909685544365108422838443412557718 | 2025-04-16T16:23:10 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.779487 | [
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PO_1004372054659909619367094 | 10043720546599096193670945356384510015193402955519536547111326080318325713663118553827816752225883717502017285568671529580817387753571544455904133131836035 | 2025-04-16T21:52:07 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.721875 | [
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PO_1003389112838923536157067 | 10033891128389235361570675676798930050279420440162629180173525733135992099892795937624678566974554448049628668764391094289552803593815524388316735863594347 | 2025-04-16T21:56:50 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.605169 | [
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PO_1003803669377181685985343 | 10038036693771816859853436499531069974094207822064616867483961894839720449683545213889671238891887596594395062965288959673264485066463372632175257753495202 | 2025-04-16T21:29:37 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -19.918703 | [
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PO_4941753417118285667346209 | 4941753417118285667346209458342129580736095858414644820112498805330704783220263470600578505699395931115968248097963121816660627295519592432416380097609925 | 2025-04-16T17:32:57 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.788204 | [
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PO_4947704568926094764013094 | 4947704568926094764013094520484455900144759354183127732520351210433759658095678480844132459964866329716044352062195966391848883760037812047879412410481292 | 2025-04-16T17:24:18 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.787801 | [
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PO_1005672312968376970675195 | 10056723129683769706751951893276285839495691372781759851576307296935530146844706097996443924727276026697959033025137118102610155277800282529852605496885762 | 2025-04-16T20:41:37 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.748232 | [
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PO_4964760712328819771735554 | 4964760712328819771735554273465568559424182220559264383586213188903441717690675391934403677928976819006541697794333624882432060906903434816291991965475256 | 2025-04-16T15:44:05 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.436021 | [
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PO_4964397063862802745800235 | 4964397063862802745800235234632762898969843152467066691162830276714581012286784778683036184803120615855767445395911089414944150313131641320362085642717208 | 2025-04-16T18:39:28 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.770463 | [
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PO_4966268082462124231396385 | 4966268082462124231396385845051979070925639036907009881372969185476220824470773564802158372757613813131516057714999742224480677090658581096912433735072501 | 2025-04-16T20:51:24 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -621.236324 | [
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PO_4972183852941870693223408 | 4972183852941870693223408450100534633751039228223513863184622553166266745245408160823029610779664386014180869009847251403003082670852653432740578186256140 | 2025-04-16T16:44:56 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -18.042026 | [
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73
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PO_4980663520270840251094020 | 4980663520270840251094020597142559745934273273382313082934805912824377046074575593041839449220244713004128621220812741789733967843159385374325045414463234 | 2025-04-17T17:35:57 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.785302 | [
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PO_4966989995829556515850984 | 4966989995829556515850984484474699116519115636289076909667544760200324277971772254570466241385130598646394345783181452115028893364020389737799505801788156 | 2025-04-16T15:09:29 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.775025 | [
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PO_4968051941814593690613980 | 4968051941814593690613980322868715521009874712688970114264633705819112531250677933746605927025915478635103656311237307348438308523551028933987799664200824 | 2025-04-16T21:12:41 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.675492 | [
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PO_1008233990091966115572153 | 10082339900919661155721536459513712844002252130653939560052622133101449106711625787704420109413959080485049174902869552591259780604611328812093592516668242 | 2025-04-16T21:31:28 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.579889 | [
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PO_1008806645389767984286818 | 10088066453897679842868185367629836709069309300760679096317515113218070208451041247178487989098172488108985428974655158553024824860288376722046553625900999 | 2025-04-16T21:30:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.479647 | [
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PO_1006609178467920215944753 | 10066091784679202159447535263064803772083706068221215882320677358242559181002126426295521917092491510598243787239394829393929051794019481501858598338777067 | 2025-04-16T15:42:26 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -621.389138 | [
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PO_4988562063133861056314469 | 4988562063133861056314469751605897733144854171648382094481604687498287939538882373664128290937744993671492361534076402974825754087455885095826298292422864 | 2025-04-16T18:47:54 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -621.547431 | [
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PO_4976114134776554972116294 | 4976114134776554972116294921736920330165835083863713933182219980442893838090934753798465747032113400065092766690600512687344539021375628959206371746675008 | 2025-04-16T20:58:52 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.768735 | [
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PO_4985919243833955578434957 | 4985919243833955578434957011845042213802512813416987148482906651436366705806484756166402262249055766944545826048140948711815946186757115288902525202610585 | 2025-04-16T21:30:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -621.400605 | [
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PO_4987408783145185512127014 | 4987408783145185512127014027628884536602196911235164628297270278265185091849962331381788876847856138377541822599576859594265491931321337271350631669557580 | 2025-04-16T17:14:08 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.501948 | [
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PO_4987192938704058595780401 | 4987192938704058595780401435609232218242318473539104661597091198139083106522383024983887570082963577368242322670231092337651160371378369206316342367599700 | 2025-04-16T20:28:37 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.716036 | [
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PO_4991183231823332036736256 | 4991183231823332036736256266400728699127793011833204797036950610985809490027357565751358537963470935580263029787375418085807182016584919444166340801027280 | 2025-04-16T21:27:46 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.780547 | [
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PO_1010127293614185530117673 | 10101272936141855301176734073725858398665670352673746450347617221104244152987625915764421250714402475922166717469544702883473179953214910969943338084860140 | 2025-04-16T21:30:02 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.513009 | [
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PO_1011027389300633514048957 | 1011027389300633514048957086324971065713329818926615611583974243739238618900013829458086230006277351696353962680328388285077599796542085683837080795196735 | 2025-04-16T17:54:05 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.764558 | [
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PO_4455627143588908612614803 | 4455627143588908612614803404866880550783202047784141211993425337700772377121987359461888074973349916073757233892446386823746475347344120359278536836601848 | 2025-04-16T19:03:50 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -140.709604 | [
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PO_4471365672387556808287736 | 4471365672387556808287736519254094946190869038895989311762474467837707006838511137428635110235697606130870899025543682559125389451122064960802633406516427 | 2025-04-16T17:55:53 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.152054 | [
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PO_1013486005733931066559052 | 1013486005733931066559052423814444050542325698442268463377825405317275353434157660959165250251374191058226773554149662413738146470541237166969341712536221 | 2025-04-16T21:12:08 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.81239 | [
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PO_1013945780040342524244777 | 10139457800403425242447776724249133575926892289348700298839767375859366555804519679806657100261206729776400964705785406632084406776192853502475642748625506 | 2025-04-16T19:56:48 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -1,378.869755 | [
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PO_1050283253885183875389955 | 10502832538851838753899559777957439307629591193530304021404501252257101263724824409072431714200196659728259988132966820645273228110387925666494186415239577 | 2025-04-16T17:08:25 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.77947 | [
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PO_1051918826125479343456487 | 10519188261254793434564870439933232203406592987420621863843911479765297118741058082964339509727545222794199636264652440521230864010176120829858185350735269 | 2025-04-16T20:11:54 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.676927 | [
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PO_1014307316470283461112254 | 10143073164702834611122541121160507032851496599518031146968433623511802563239862980110312747674327238825839399490610631135226002084990838686956391713221675 | 2025-04-16T19:05:33 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.775712 | [
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PO_1014449150748259980960605 | 10144491507482599809606058321645866639310048755047059293982003296366245793262201112261657357135992828860971741242606777195714946607559491589382810577558919 | 2025-04-16T15:44:09 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.58804 | [
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PO_4480354834275256764877478 | 4480354834275256764877478286066148921262768417418613866310900312290990077041686235214148159196744970508097099015564972059099664773917051951330294027236782 | 2025-04-16T18:07:18 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -140.798672 | [
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PO_1050806503816815166384836 | 10508065038168151663848363771700898973363666824146972727802761324547857013747239189564985746824812211489090344685211912255851815376181302629363184838580440 | 2025-04-16T21:09:01 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.597522 | [
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PO_1051719159055416765541661 | 10517191590554167655416613572425473953444647438548814114916104648068324843874702375030488904850775697426675758246068382948700900149731061567644071932403889 | 2025-04-16T15:42:59 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.581999 | [
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PO_4498281855733549538414104 | 4498281855733549538414104828385261329592864463952808160853452688013060483032196809305349665139018783237049593119866463471884246191822465127079020780505007 | 2025-04-16T18:16:41 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.735203 | [
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PO_4488208775345893158190834 | 4488208775345893158190834088249867145140880185574079393841969499868158100074150719321710778318715482797652730042190681487702986038156474377507900623034306 | 2025-04-16T21:21:56 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -22.982906 | [
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PO_4488652173706138281453018 | 4488652173706138281453018835856879263295210744702516125110953966102480107227537377264487813632634609586794297942528139809650925860550414042267224208454684 | 2025-04-16T21:13:01 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.428037 | [
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[
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73
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PO_4527181746712838638710811 | 4527181746712838638710811930104026508668777874833674476132942268193626948913967208341850039064478998780140043187140981816909688188352133127790103107896536 | 2025-04-16T16:22:41 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -137.021272 | [
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[
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PO_1051655345859431625025780 | 10516553458594316250257806088654345038407047494696640503240414033333426572166473844139668748512827305372864909528219107233316647445374442074554696339165766 | 2025-04-16T17:41:23 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.789335 | [
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] | 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": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"} |
PO_1050686940664662458433143 | 1050686940664662458433143473846841231682464025097899890539153826285024637683730059430464808073438411922967020259029514739723731915431612918174497525550605 | 2025-04-16T21:23:51 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -23.537282 | [
[
0,
0,
0
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[
0,
0,
0
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[
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[
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[
0.020033209075270383,
0.018891028459086575,
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]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1016931555468118025764010 | 10169315554681180257640102912908809330476788064551597358465564316481026783116917772881770320046016751126926274985599538159683841795442544187685550796677282 | 5880352299253060530135882472290873678010054596195656666141389505061107268891338997196607779569357823533442305049787405895654185559541398254774113935809590 | [
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[
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[
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] | [
true,
true,
true
] | Ta2 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73
] | 2 | 1 | 3 | [
1,
1,
1
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"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": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"} |
PO_1050674293494641188577130 | 10506742934946411885771304848006358136932938588972280006869270858896460488041689907280217225624388247754590949516786761617469017247864291361244988934351402 | 2025-04-16T15:43:48 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -17.859166 | [
[
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0.11023005
],
[
-0.28647222,
0.06826927,
-0.11023005
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[
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[
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0.003302369333885322,
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] | null | null | null | null | null | null | 0.314448 | 0.314448 | null | CO_1184356783111980081662221 | 11843567831119800816622216166330787513890844535209128822327596528422658891405079146340177102682530255215942943126013366482669025355662272673943926794725632 | 2461765819587014429454863810989005991359734552484771431335754008826720294408982953772752230565044220383655415705267453496854532073028105272314621216997585 | [
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[
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[
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] | [
true,
true,
true
] | Ta2 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/2920/MD_2876058403211599652222920.json | data/MD/2770/MD_9785073725370572482662770.json | null | {"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"} | {"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": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"} |
PO_1051293971131380514554089 | 10512939711313805145540899798515815772691788268136662954523171206248342432039224615506773997293507644120219291281604612922205556604158599554954931358659115 | 2025-04-16T21:57:13 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.76298 | [
[
0,
0,
0
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] | [
[
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[
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[
0.017711437029843072,
0.0022356982079886987,
0.06952111274990004
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8278772649410729505295675 | 8278772649410729505295675391076490128772207212108738492838353470985987587413328270091821599435753038518433695423627336594432311475420673785422289502552015 | 3363942784215567462103612673347195213188206862794458075352096985200047057828083081680325552960102125604977966438179152418834318247064129812970761925348501 | [
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[
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0
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[
1.76895934529,
1.67659302861,
1.7089973187
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] | [
[
0,
0,
0
]
] | [
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": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"} |
PO_4535372435259714332699332 | 4535372435259714332699332164944655921506015687688196946440621416257004792108955791625168933282344137327670420835650548069330637290830839041550493791874483 | 2025-04-16T18:45:49 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -621.35282 | [
[
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0.49445657
],
[
0.07990292,
0.45178308,
0.57493927
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[
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0.7257824
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[
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],
[
-0.03849063,
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0.71970409
],
[
-0.05146854,
-0.20514... | [] | null | null | null | null | null | null | 1.557092 | 0.677687 | null | CO_1681403250674258131917933 | 1681403250674258131917933389214730709781941685328379510252733467208990676836208707338665527539201794573729019579429562141391468894112694282557259223097180 | 701179630845793680185909407100192437950059559206709469406092134117543923606774574702291485017299023121198429989545914282296357573351956760665385022036734 | [
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0
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[
0,
9.93589855955,
0
],
[
0,
0,
9.93589751585
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] | [
[
1.73187735,
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[
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0.0015605,
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],
[
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[
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6.62191822
],
[
1.64643313,
1.68268859,
8.25868615
],
[
0.03782701,
3.38073751,
... | [
true,
true,
true
] | Ta53 | Ta | A | [
"Ta"
] | [
1
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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73,
73,
73,
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73,
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73,
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73,
73,
73,
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": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"} |
PO_1015674540021475291925572 | 10156745400214752919255725121509388513833052740535403353435782251370200862627620275458609174842210427276620867679055544622969233176213157906498073303409352 | 2025-04-16T17:23:25 | DS_40zw467dnc6d_0 | 1 | VASP | DFT-PBE | -11.791101 | [
[
0,
0,
0
]
] | [
[
0.020583068783950283,
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0.008749844447887426
],
[
-0.014165735802993342,
0.040882944638977035,
-0.006369344607502243
],
[
0.008749844447887426,
-0.006369344607502243,
0.005759780750870787
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3027596913751227055064070 | 3027596913751227055064070748623934077270873629889702834591838144009577842056014299041783633404089454404034238358899325226993821241545862807827121788625337 | 2856712573646644378487087489990511721039990853893725261623541511229020976717050727809589728310152215027522047704798289833042904384680224380095054949869299 | [
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3.32535887988,
0,
0
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[
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3.45254482092,
0
],
[
1.65223799147,
1.70241928204,
1.62688045197
]
] | [
[
0,
0,
0
]
] | [
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": "2876058403211599652222920829484496170262922042889077060703352115774764616890365779643895580266213938769668162332893143343175108070464485555315451520034742", "id": "MD_2876058403211599652222920"} |
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