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PO_1000802870987543119362806 | 10008028709875431193628065961909580909099389062441674539365992723045310093485393020263054920134618347824548090105690956771034057349494461628464719171512634 | 2025-04-16T18:32:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.642202 | [
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PO_1000834772087943879970450 | 10008347720879438799704502447856902580732251708373249487442196020262904606863360968049648333735264837940849480832550800474304671315460371429906314200413171 | 2025-04-16T20:09:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.7581 | [
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true,
true
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PO_1000863887819945989308573 | 10008638878199459893085736512822018486432988873749221225364322836429640055569146561237327091916566850662748787241675200376738837041639944720876648269072497 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.870796 | [
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44,
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26
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PO_1000862530543089232814885 | 10008625305430892328148859836372272362544987116810244826769274505565482840680128012543338375905777064135835242976851147488820424657114628358820756069531292 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.816761 | [
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] | false | null | null | null | null | null | 0.003728 | 0.001864 | null | CO_9677944947398626979540751 | 9677944947398626979540751674492377980576259652246889027377073694354686154933328774698369737729712076842439567856039483486620664991442124246765919613596464 | 5190128228280612091152350955516435845074635506841547303125473905563237273158623312036406022857866442523077721647427695083411659261052310566110648262975381 | [
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31,
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PO_1000834662878162797096946 | 10008346628781627970969464034782968034469894164587089507667704769610880885007959140793547589441324781419348906250797820786797954258893405381490829051373009 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -112.773502 | [
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PO_1000865544885639926921478 | 10008655448856399269214782579944409583593677305258803655750558952519612537185541736517614614840236472501810345615222229589991043160986315660571623266483637 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.358449 | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000886864247451607046648 | 10008868642474516070466484279901771454508930377811568755714576807278117037128672428081745252620310260315975863760476102473048641344027459139776019915950722 | 2025-04-16T16:09:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.519787 | [
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PO_1000802065651616129245065 | 10008020656516161292450655570911375330924230112456413704799480742668624978929281534632873967898407224337614399796410752736166155055432436698339519384503403 | 2025-04-16T17:20:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.541029 | [
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PO_1000908811613462893513430 | 1000908811613462893513430343021549037369160740282612722180428456577727821663714014090248790330915511858242269038212587436913906710027128070023444328983254 | 2025-04-16T17:48:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.367675 | [
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PO_1000984813296272798914868 | 10009848132962727989148683130208753144038176092825757781010384912982490152176607828867208263980023613854947641782721189185302393743069550195873748139402079 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.223175 | [
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PO_1000982404566883834344914 | 10009824045668838343449148133611661993662001774546214418668218826862018526620432471330207682488881460436523339928075813839391303795605240409441791016699216 | 2025-04-16T19:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.942237 | [
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] | [
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PO_1000954218850300051395831 | 10009542188503000513958316618871895657937658496355746807747439114395722228981174837676984368780155014053456616601968826066555405438013984672100760047347554 | 2025-04-16T15:44:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.482961 | [
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PO_1000950980828203302235541 | 10009509808282033022355417440908781781608273557282401129741586141685807638821364076028572242630054846828827298163926797267624416096666697717190877977851432 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.122404 | [
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PO_1000950153754776484865321 | 10009501537547764848653217323122277908340655424362800144079931129676139873545090391089000246133749037857816351243456390642032075290861730284827188540611183 | 2025-04-16T20:28:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.876084 | [
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PO_1000941891604639686708772 | 10009418916046396867087726552732582626565771497773000714249576154559098632951020007938593008314869508485971248904748060934475951621261322384779400024856011 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.62551 | [
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PO_1000981425854943626751650 | 1000981425854943626751650206267892437440118213849631590275441538638887185571673828825493735828130845065808255674282694318732150763871583134198334680095103 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.352699 | [
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PO_1000998183987798179021141 | 10009981839877981790211418830864757301140943015836032220682467150870611663065964122112962488245788808206090081724728623154069215246511925428572940318518861 | 2025-04-16T17:33:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.884552 | [
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PO_1000903436101710919314028 | 10009034361017109193140288787732178910521266615629612839025843614052896058769627161980768609257265617533430355981997339068147609372519038118452299432668823 | 2025-04-16T16:31:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.350268 | [
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PO_1000993129273910760670733 | 10009931292739107606707339843842444523723565292770160473213025348162703727967339533755796811216340797352515832469325673708723585009515529005349956134026415 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.312495 | [
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PO_1000936806680113430279876 | 10009368066801134302798761131631205606883660263243248743215627736478606908017821760875790885992744514104389598012551685623562040870839763014484589001044718 | 2025-04-16T16:07:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.992099 | [
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PO_1000902896278799356330384 | 10009028962787993563303846390947667939897565097839456854520024954841614466938514439982517893610849727256448926971109556477863239809113393625225543446208721 | 2025-04-16T18:04:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.490373 | [
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PO_1000922694043042138773833 | 10009226940430421387738339492844940075286149718236792693031296685511471833365518671656807656750809706394048445081226796291045754987803861271737511493546611 | 2025-04-16T18:11:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.119942 | [
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] | false | null | null | null | null | null | 0.003438 | 0.001417 | null | CO_5570455700803443536157594 | 5570455700803443536157594083222424710508126100778108336845106880692163959031520670061521160417574452727734151501051644932093906551779712076560099242941013 | 2006093906377887863877760231964867501646320253531284096796623517364229157150214970147730616694538894866389188334429543307382508422322857902376621397234065 | [
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PO_1000960114380618986750250 | 10009601143806189867502507417132662929402642720091568349165478232969992711357719645311996959696887831773512595633281418067313665479230663826887674522400734 | 2025-04-16T16:49:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -89.839191 | [
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PO_1000993145185450085177096 | 10009931451854500851770962498757942163142818354511130853609930349258305405056616659704664559434367186941547874624038870961529939122530246035291017672465541 | 2025-04-16T16:46:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.099909 | [
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PO_1000961844741348185544599 | 10009618447413481855445990089268349379564055092570338955898883875507650966568099075020566545971561324750241415733279128324545762801344253654017675896852026 | 2025-04-16T19:57:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -465.987772 | [
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PO_1000974147399660809664605 | 10009741473996608096646052893077206351919397843834642424894170948698309777232545689207185249470246124307927077153034497418189906040686557321387596068946901 | 2025-04-16T18:58:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.883967 | [
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PO_1000921560384471160782903 | 10009215603844711607829036190835262172506760959488011800430645706758336714625400783832797239018900281154213856425651340306413855250917939684181859758710061 | 2025-04-16T16:29:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.324631 | [
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PO_1000982870294796063515453 | 10009828702947960635154534561993526801619105050734096444073473295176345112769764244440484717512074772541632880546175526561744802011898276543882214740114273 | 2025-04-16T16:29:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.729533 | [
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PO_1000969049052383418584669 | 10009690490523834185846698859994435915587510234696584327915055461230240055040945939015059883022369427487460962940259983699246740455654372884695566305301624 | 2025-04-16T18:41:33 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.906164 | [
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true
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0.5
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75,
75,
13,
17
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1,
1
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PO_1000947572224284445069904 | 10009475722242844450699042782688802779803772029652137325594820259346707688431901951852520540873784865140811671392199786210917287774228570210790001768731086 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.201243 | [
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68,
21,
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PO_1000991633796342437481071 | 10009916337963424374810715864585882632295475824360617881337580489172096192627319087187444235697711873548518814029985725118473327231358320990869579783176768 | 2025-04-16T16:45:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.544196 | [
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68,
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52,
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52
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1,
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1
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PO_1000904815270849486093470 | 10009048152708494860934702045052961452848330803058289426078141464651092350930426312650341452808481373750358862277321856784334766666354109034971118665261841 | 2025-04-16T16:00:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.329801 | [
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78,
78
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PO_1000915282472411333458401 | 10009152824724113334584018343291608141608409905278595387122917749299733413158947447597461763986121524618721827987741307925243770869946824341487372955979205 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.842038 | [
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6.32039223... | [
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true
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PO_1000979324713564650432697 | 10009793247135646504326978943696516252070390722376452930906810603650986454806408681911131440321859010188888890275917918587431727871123015292526694047355504 | 2025-04-16T19:49:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.273542 | [
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[
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] | false | null | null | null | null | null | 0.003226 | 0.001836 | null | CO_1045326455355612090938497 | 10453264553556120909384977282781131310694904304104611279464692008476810474131851579981075394697584659467160159119827360132492695947578233412620141693172715 | 3153075655681128611389151363679020516546200642964935423377473500070655823111560641272841659478181955046814245778891642138231322772338746684734466335003149 | [
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true
] | K3La2O6Pr | K3La2O6Pr | A6B3C2D | [
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57,
57,
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PO_1000934827385304406788581 | 10009348273853044067885812687164314875840790653960207018207344748324849794495245138959847094525451085506976388086997468879371645549056668236391509545155516 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -82.113249 | [
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] | false | null | null | null | null | null | 0.192701 | 0.137295 | null | CO_1546212769627325242121192 | 1546212769627325242121192450584033899691557807095943858559957394218589656638015344145598658534190605351966911841814813429066352567195787753965412389502395 | 13215283515050591544283621501732604495152708793218066663682686017478828421956622608588383538593023017477791522759903662383730014442674089090539116443945875 | [
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] | 19 | 3 | 3 | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000947799960970903667626 | 10009477999609709036676263938998452299860773001263445313408415300956635294269048196720259679426957367334190131644143710880569563304447307661530177888172143 | 2025-04-16T21:22:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -92.431424 | [
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] | false | null | null | null | null | null | 0.294394 | 0.151424 | null | CO_6381882116238265634319744 | 6381882116238265634319744866492843868578629190791513385856113040803019190437939910859626888675289020723608474940741543597028071915434475183613410293415735 | 12242046304301005424633863173037924259919683876285710080194772593322928084320795866745129348437943383760061881020531856976708861691558999747290070366671313 | [
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PO_1000960228416377845168177 | 10009602284163778451681775263491414179688236795992172770004269972445043791712058023242742996069495769393578124696611233779077783698077762034805656734307387 | 2025-04-16T16:08:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -76.796214 | [
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PO_1000907076696583080553912 | 10009070766965830805539128299756902611565875146111355198888784265139109646976042699140865208991683456112891363988347413226350285020106424356142977936247501 | 2025-04-16T20:25:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -115.16544 | [
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PO_1000901114603572933269751 | 10009011146035729332697517289141118617965322739345108534205529126922265799473227578469804666693116341730038582051868071810239172499549628724259846126361986 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.92332 | [
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PO_1000957465414218507333915 | 10009574654142185073339156098984749047419530425680856097192017951069313499333727506827950245906708602573312093307953718345005647441911811718583605181508622 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.265109 | [
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PO_1000993154608254697823623 | 10009931546082546978236231505952673297547718253821182885112249462846980784309477864924617312604800690153665658317373885662071455073404907990721219091685801 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.781148 | [
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PO_1000930781725218446873999 | 10009307817252184468739991725343285989558481893665810482438459756141669685683165571679740108590642752505420629868981769448805419608680362867400499700776117 | 2025-04-16T19:01:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.014414 | [
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] | false | null | null | null | null | null | 0.004286 | 0.002707 | null | CO_5447391340855089293757100 | 5447391340855089293757100379904561393331174542344760327394679648657524479553205366339698440697290681546308821947953911854037966994653197672576480275043670 | 489916606389955155469768322637234705181101125020207394470290205999066637867650442530499461937470191930800456758576455425200777813706156229400320455276972 | [
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PO_1001019324093387924614037 | 10010193240933879246140374169640513067553392687366359678653326793200115448785545565750170410612109624769015365358293804947737008656747080498822942698145706 | 2025-04-16T22:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.79877 | [
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] | false | null | null | null | null | null | 0.218764 | 0.175108 | null | CO_8384483190033912811986061 | 8384483190033912811986061888775562960854427551176900424357657081977439660342749235043754828881581243371559456573003476330886878875242126557388229072282665 | 12681585503675725469336008164179827266378969767667820492096543476288501593006604866381737313780174877739110302217434513589784962806319217885701868206373144 | [
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[
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PO_1001018984906500422730449 | 10010189849065004227304499391398847797695851378128912612442421105140225458492579033644448317591744357197433835809810499399984823852279198669362379910488303 | 2025-04-16T17:38:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.809648 | [
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45,
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94
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7,
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7,
7,
7,
7,
7
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1,
1,
1
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PO_1001026419767778431685244 | 1001026419767778431685244211195866377427869645896464533853418041561454391773165574482808629119039344811296925897125750495874096732652303794646427037123373 | 2025-04-16T20:34:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.608764 | [
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5.00588250294,
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true
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1,
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PO_1001025532517617506238001 | 10010255325176175062380018709083992994465111997462685655393539969997362709084631938078273097828885821602566371636606943594085594608216219377232852954081201 | 2025-04-16T20:15:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -80.912641 | [
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[
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2.84... | [
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true
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49,
78,
78,
78,
78,
78,
78
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PO_1001057980897400655314807 | 10010579808974006553148070554766794258667327534167917227589840562026933329374177347948354422515069819219509977943294969218159378961721050590768175939127294 | 2025-04-16T18:15:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -6.743469 | [
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[
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] | false | null | null | null | null | null | 0.310783 | 0.207189 | null | CO_1180767312808024495131263 | 11807673128080244951312636689475456503688445032838111270910696656342065900117556724330091044299101377261609458310001373212812165724375937648100266625672123 | 12696483355403549883080063857349915582094910810781794423582648747290286464680212797776441947264882966780925000199986893899929134307236169687081437775131488 | [
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] | [
true,
true,
true
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81,
67
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1,
1,
1
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PO_1001113061476116185287451 | 10011130614761161852874518483096273066958256709371616980822949806127607611950937113430887693165620322785542052089115166390661181804740383894309964214486635 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.184001 | [
[
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[
0.00847008,
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[
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0.20363... | [
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0.006735984091823293
]
] | false | null | null | null | null | null | 0.662897 | 0.340961 | null | CO_5655608226596993651592822 | 5655608226596993651592822461670102627973624525190816621635821110894491963192830126121029670524582605190414267820168820241763737717605642153399589788057331 | 5230809413641609560324133472044009517040342384784372694849967445521896143576247897062658241390848967466227696323783104576322586755279334745886640119313669 | [
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[
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[
2.483327,
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[
... | [
true,
true,
true
] | H7HfTa2 | H7HfTa2 | A7B2C | [
"H",
"Hf",
"Ta"
] | [
0.7,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
72,
73,
73
] | 10 | 3 | 3 | [
1,
1,
1
] | [
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"alexandria_3d__file_alex_go_aao_003__id_agm006203999__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001199730116981574267408 | 10011997301169815742674080450023149056056180688644989045290076536049325085765841106712998647066763281658190561854194244134004666576865538314259968372112112 | 2025-04-16T17:33:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.669424 | [
[
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[
0.00051741,
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[
0.00010393,
0.0016... | [
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[
0.0000028360200373733977,
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[
0.00003250463108992085,
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] | false | null | null | null | null | null | 0.002595 | 0.001416 | null | CO_1047457862764113827902044 | 10474578627641138279020444570211685598498799042371877408084134168541752366430359576504502664978197254256973535225201955800743722024263505879752741671488629 | 11584078707220469791804139912596802546741857971911626712464032898030088772411313542740511108582271567962619050868233350397365144269635867888991312453486334 | [
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[
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] | [
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[
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[
... | [
true,
true,
true
] | AlAu6Ba2Sn | AlAu6Ba2Sn | A6B2CD | [
"Al",
"Au",
"Ba",
"Sn"
] | [
0.1,
0.6,
0.2,
0.1
] | [
56,
56,
13,
50,
79,
79,
79,
79,
79,
79
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004929166_0_0__id_63944"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001154077352436947673984 | 10011540773524369476739849379220229749588118556237032625426705543717434980456328209506749021927082874275332384878946683288988516005297523155818743846764862 | 2025-04-16T17:31:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.999205 | [
[
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[
0,
0,
0.74112622
],
[
0,
0,
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[
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] | [
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.741126 | 0.370563 | null | CO_1189007903820061043937038 | 1189007903820061043937038771003434943456287791720461298299820113292924713328955214056386793772031320880098740878454739544459435991525953373159909815990112 | 5402524619881919477137218430144619368559099452155677787434888434257887419434969666394894287037465355327081840713515709138707633762285839047802625748072275 | [
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[
0.24766858,
3.5419569,
0
],
[
0,
0,
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]
] | [
[
1.89054631,
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5.52467532
],
[
0,
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[
0,
0,
3.9784274972046356
],
[
1.89054631,
1.945415375,
1.84155844
]
] | [
true,
true,
true
] | CrSb2Y | CrSb2Y | A2BC | [
"Cr",
"Sb",
"Y"
] | [
0.25,
0.5,
0.25
] | [
24,
51,
51,
39
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003922046_2_16__id_409301",
"alexandria_3d__file_alex_go_aag_017__id_agm003922046__trajectory_0__frame_26"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
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