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PO_1000864644244041211481949 | 10008646442440412114819491542140202611525181800219800273919147670272564065747887584383379284125499638642710770452524472980293972377032092505231237557151882 | 2025-04-16T18:36:02 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -24.693949 | [
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PO_1000888661413333019404765 | 10008886614133330194047651340468989772678033223479957680393264296568434440695465543583755376171538500897744202881988081494635446355823989873314960916540729 | 2025-04-16T18:35:01 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -21.466861 | [
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PO_1000805754194447340837468 | 10008057541944473408374680253281179458637165475015587712548434607444047790860191740433102454382646102012041047746238004013299978306910438256898893106693310 | 2025-04-16T15:41:55 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -19.236033 | [
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PO_1000804572611403367230406 | 10008045726114033672304061780839125429193980227282997861688896201530592191325956611927654124311531501400631606657128783458249713793417606591175671138050354 | 2025-04-16T15:43:48 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -67.997943 | [
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PO_1000831506350708537215572 | 10008315063507085372155726224336482968241599827096404515015886072933675047555387481339566008862905027723812631888164105795338088693092199657172750133262469 | 2025-04-16T15:43:48 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -23.733065 | [
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PO_1000826571962230215485450 | 10008265719622302154854505289176527789531761268872498532133341540288249992662404220452605232388745271082560126138207600444270005631910428054963628331999181 | 2025-04-16T15:23:08 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -104.217916 | [
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PO_1000848055723178521890328 | 10008480557231785218903281682998442774398456256274254683372213964678977744751425291238467656055208499473110452513430003907467597602555574189552393773280447 | 2025-04-16T15:14:02 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -54.448384 | [
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PO_1000839246703831760807739 | 10008392467038317608077392331072939055737261296127273459307252839292682363646887362790788657311440398031773138111890067928312062590908287620713635827478315 | 2025-04-16T16:31:52 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -31.314435 | [
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74
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PO_1000825578207072816717445 | 10008255782070728167174452393410945384291676614321659820426632748217080991510524636872406804949847061950243808467195950730526151156614198720154700088995535 | 2025-04-16T15:18:28 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -78.350954 | [
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PO_1000839432662659160320260 | 10008394326626591603202600051906936521626024967193881085777758963543553319179659350287097383692592114174505945393936746426499146743443578156869834858098122 | 2025-04-16T15:09:28 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -25.456132 | [
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PO_1000839316048701522631680 | 10008393160487015226316804113573681201989151406466335680453998616624856972784446133874335120074351423868008025118213612892396643331248838029287457812795136 | 2025-04-16T16:49:28 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -8.249087 | [
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PO_1000853367577058406544236 | 10008533675770584065442365349056317535980502538988827485960174216634279422743380963124449939784176802326294465359088381840769529806049923262320827628989943 | 2025-04-16T17:47:45 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -95.016516 | [
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PO_1000824988901297534824442 | 10008249889012975348244421389971435311322791221169265395337986444922646572186025296326664704722776557931608402010628616853787535828123492275484611612393993 | 2025-04-16T16:32:22 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -8.035344 | [
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PO_1000819739082464895807020 | 10008197390824648958070209489918054559029883252193342972404895207053999312130803908384687314151057705241540797290264223015167558668190708540678939080329183 | 2025-04-16T17:38:30 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -58.586902 | [
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PO_1000830160662022114492712 | 10008301606620221144927122260735966097113612388817699484769648155278633550097109688366291824271795463034646662284434754410991260879787750007652008288511497 | 2025-04-16T17:43:28 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -79.613121 | [
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PO_1000863431364998602212734 | 10008634313649986022127348938299785125751554569100708441868751285559845475938706318887084468862083125449742665010037388760567817641807286481755899850770993 | 2025-04-16T16:31:52 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -28.296952 | [
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PO_1000822000156282358774688 | 10008220001562823587746884414779352704797566374507929105498973347991420267966409821786913977941891631518331710187985371042718697083775142154163326925488856 | 2025-04-16T18:42:12 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -23.401956 | [
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PO_1000825381529689855487526 | 10008253815296898554875264968682397406001381065688829102784810458129520472310962470281054573613596671749045915338732163324515012936741233241918085379865275 | 2025-04-16T16:50:51 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -101.783239 | [
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PO_1000847146642426630015682 | 1000847146642426630015682880927594254804959227617319047170347708636791292168360849287185937232508083783689087455753098487931939179882061405206237843786802 | 2025-04-16T17:52:43 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -23.341925 | [
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34,
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PO_1000807372544413618468019 | 10008073725444136184680193008691298421637586459147228751930282902270949570774857169328646930514861218352560367169755308042756942291977485589689241661805265 | 2025-04-16T18:44:03 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -27.790009 | [
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true
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73,
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82
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PO_1000808996605912007961573 | 10008089966059120079615732876913181571177611970133325894815711991216151039856060612082749122471249698568979544628439421170586253283008599265661398951348732 | 2025-04-16T17:50:00 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -6.430312 | [
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true
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80,
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35
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PO_1000864506983723258942530 | 10008645069837232589425307089163817598553969850759620021661215557340621272779643962129908492770559346312558059797492013545142871178562599698599337481081817 | 2025-04-16T18:43:13 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -49.983985 | [
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true
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PO_1000845153749737253379392 | 10008451537497372533793926551058682074701477585189615945034454622358174372997226419904538232664773241400228635456793220676997416496180228872500840477514867 | 2025-04-16T20:45:40 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -81.830209 | [
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true
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74
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PO_1000864813313272344656209 | 10008648133132723446562096351458328182688488411290138390391470373172550136251824369240612038012299069624302693429504474336298159727862630104098746563513461 | 2025-04-16T18:54:19 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -66.351516 | [
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true
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PO_1000826966856453855808189 | 10008269668564538558081899950113865862535262888059307752995260328726421049956046522369352669354769207559534680371997510227499634594960188592394514054392474 | 2025-04-16T16:50:24 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -110.676601 | [
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... | [
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true
] | B2K2O10W2 | BKO5W | A5BCD | [
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] | 16 | 4 | 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_1000863832776586661231238 | 10008638327765866612312386526261943171807474237878241364987863992226841414721619845919357298186166579067629973185501833505274564140659363004312681982900230 | 2025-04-16T18:45:26 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -24.020413 | [
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PO_1000852122735857299425178 | 10008521227358572994251787572150144724667980987934814917984237849234280927371989374221036671088167212743737092251883647183343136178082582187486924119822112 | 2025-04-16T18:46:02 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -30.132575 | [
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PO_1000813008366079945837188 | 10008130083660799458371880589882003088813462686767833309432154822733312098145731222766235519764775866039178487626365751664243307615349615516464015035650386 | 2025-04-16T18:43:29 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -20.288937 | [
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PO_1000867996904079067968999 | 10008679969040790679689993769597349487781979883926817601998879143335053989159494149488636290151073158728230209538110235903524817224629135595070277363006411 | 2025-04-16T20:52:57 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -30.297656 | [
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PO_1000810251466520426259316 | 10008102514665204262593167754557617926206898311704488450944147349581918179402580404029828565405044412868890572164312235694218121537803620907936067015721101 | 2025-04-16T18:47:30 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -31.040454 | [
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PO_1000880667530627021327463 | 10008806675306270213274637450941297293362758446385456534894655360680200288367048073013368774122631072341931086338505247765385399355819918901201142620899238 | 2025-04-16T18:43:13 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -44.276065 | [
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PO_1000865496561617473867350 | 10008654965616174738673509065847460211445437369632008397026082787099356644426172943086231032511144134718052712172000412507567799242244924026742862609172547 | 2025-04-16T21:09:01 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -57.945383 | [
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PO_1000843088507995931475439 | 10008430885079959314754391430014676579686067746170661512625879090729854376948528607781737622004045075211304471188332454576964308382897763738486963690812617 | 2025-04-16T18:43:13 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -10.571991 | [
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PO_1000872449384032606635874 | 10008724493840326066358744236544113631087483981261717986366771626533205916946275456463679743705696189876840058228609242565346083125727276391522053221639746 | 2025-04-16T18:54:19 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -155.574999 | [
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PO_1000890251514367834687724 | 1000890251514367834687724090969045448220127096237290915098145202165079576207206713727045529333471819187129291098050905111325593960869727941764187609770302 | 2025-04-16T18:56:45 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -31.755209 | [
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PO_1000859130817161671232426 | 1000859130817161671232426876574205163148872600632782362443370994418125952033091105670248783277063880473488941755109934840752510588555063320234930167225907 | 2025-04-16T18:44:29 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -11.814303 | [
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PO_1000825676556015196383172 | 10008256765560151963831720857584385688235548121682920111273908358506549508298617714750077911824685209607223768156773009951132851403325833321461220026744999 | 2025-04-16T20:47:45 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -19.902806 | [
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PO_1000824621559892750752422 | 1000824621559892750752422737779958122630586300906716888208029856664821615615028641036282221922191272846294479306203620193313417169472656554838056535716876 | 2025-04-16T18:55:10 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -15.930531 | [
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0.4,
0.4,
0.2
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21,
21,
30,
48,
48
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1,
1,
1
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"OMat24__agm005856455_AB2C2_1340_spg65_0_aimd-from-PBE-1000-nvt_nj9c6v_47__id_17687984"
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PO_1000890543731075574806892 | 10008905437310755748068923353864858284675960574988170801646021086852988969727759864646006405283560579066253832854231136186858062223224872053412016406526157 | 2025-04-16T18:43:13 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -11.03929 | [
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... | [
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true,
true
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0.5,
0.25,
0.25
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3,
51,
35,
35
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1,
1,
1
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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_1000869987091647132579546 | 10008699870916471325795461928926739341616141380535595421554347462825200138802017582147973079051308054592680186644008425789291947779023592846267448319485275 | 2025-04-16T18:44:30 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -40.53386 | [
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[
0.20073148,
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[
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true,
true
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0.125,
0.125
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89,
89,
89,
89,
89,
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28,
77
] | 8 | 3 | 3 | [
1,
1,
1
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PO_1000834946510943061404611 | 10008349465109430614046111302543039417362808124259887947490716530518097886989405715521215394212941287342851185428947779879870037317772674843639679090631413 | 2025-04-16T20:52:01 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -110.547843 | [
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[
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[
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0.661... | [
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[
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true,
true
] | Nb6S8Sr | Nb6S8Sr | A8B6C | [
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0.4,
0.5333333333333333,
0.06666666666666667
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38,
41,
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41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | 15 | 3 | 3 | [
1,
1,
1
] | [
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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_1000808831197408220285084 | 10008088311974082202850843929482273552420331168490947069544595415797220600945070409919043282415139014843767071874146116991015607056570674831272589630727197 | 2025-04-16T18:43:09 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -26.512683 | [
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[
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[
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[
... | [
true,
true,
true
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0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
20,
20,
90,
90,
79,
79
] | 6 | 3 | 3 | [
1,
1,
1
] | [
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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_1000824894846938673170856 | 10008248948469386731708561075692726016381148790358833924673833156615840842201737759175194902311983999165468436949528806886120896254744875717914809637382307 | 2025-04-16T18:41:17 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -23.129211 | [
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[
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[
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] | false | null | null | null | null | null | 1.89941 | 0.806337 | null | CO_1366761954845942186015843 | 1366761954845942186015843689706118086122068733064841642138902217919681471187501293831702658015749216512447485981656316906302430411260919101149644141673376 | 11523752335231054418495288535161801018979214321453608613462167202440535197424133077652315829307221005072198361808613965724452293282124557271473030010560449 | [
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[
... | [
true,
true,
true
] | Mg2Na3Sn4 | Mg2Na3Sn4 | A4B3C2 | [
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] | [
0.2222222222222222,
0.3333333333333333,
0.4444444444444444
] | [
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11,
11,
12,
12,
50,
50,
50,
50
] | 9 | 3 | 3 | [
1,
1,
1
] | [
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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_1000886906014726114688552 | 10008869060147261146885521250933022017180393056549884180721329995313045125071798762558763553702361284899926698296596017199808743958322396798714670658526907 | 2025-04-16T18:54:22 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -15.023525 | [
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] | false | null | null | null | null | null | 1.130747 | 0.702394 | null | CO_6812291624986394519490978 | 6812291624986394519490978152046625060370068287965731701398895629656583510706391736805993168740153680737497147696564529711802975537626815153972606668247105 | 7802666755515900406814464742191877746912383870249096438020872820241594235222539157029058177069069845707699197105422104023144530024462624693700621058193720 | [
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[
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[
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] | [
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]... | [
true,
true,
true
] | NSeTe2Zn | NSeTe2Zn | A2BCD | [
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"Zn"
] | [
0.2,
0.2,
0.4,
0.2
] | [
30,
52,
52,
34,
7
] | 5 | 4 | 3 | [
1,
1,
1
] | [
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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_1000815798298981926480174 | 10008157982989819264801744951200646620406385542478874520930251416553204236307338566612263591717969601575890329717178833947401490046869535720081573712099635 | 2025-04-16T18:44:30 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -21.433154 | [
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] | false | null | null | null | null | null | 2.870022 | 1.732819 | null | CO_9506803152083368351899050 | 9506803152083368351899050021886293847548377194118018363027248352194964820545947140916635437620385447722913750916533006883060424221896148845373259874883158 | 5339077708217993278543824651930605594166982282567182894073813732530463120949784980939789958678902714854764858562565566675214756596208647143722528120589960 | [
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[
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... | [
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true,
true
] | NiOOsSb | NiOOsSb | ABCD | [
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0.25,
0.25,
0.25,
0.25
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PO_1000851708008212229807101 | 10008517080082122298071018408488055312585144548376880446523886264165319120510750636924895224276203058064323932791413194790851378360610975902180817633633930 | 2025-04-16T18:47:54 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -85.111466 | [
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PO_1000800015691342458995775 | 10008000156913424589957754753458200611767354423290137352536787083818535789607730424688877519359915925753239782509883883676881793023635743983443711609304493 | 2025-04-16T17:07:04 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -130.523359 | [
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PO_1000872661426175455458472 | 10008726614261754554584723656025141257493291131875640138489168983181207103199742833519178188208745387674206802367248687513224719359611245673139806117791928 | 2025-04-16T17:38:30 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -68.851811 | [
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PO_1000886643401632868796473 | 10008866434016328687964738030342519666008058587676380748691529986035827412751466498783806143539645977525209335996640477400613981794120629941754493318871659 | 2025-04-16T16:32:07 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -19.838789 | [
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PO_1000840930805996246264287 | 10008409308059962462642879070617360983703379847847323415114877332569366481958109220633493792298942481265712284620787457248463202000364205749388598138071621 | 2025-04-16T18:26:36 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -61.925059 | [
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PO_1000884343127430457391412 | 10008843431274304573914128205936569091390129060012475863647056741566375804047574143423919000335409523166545265958966474795073541514767902490741429469203453 | 2025-04-16T18:22:24 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -126.328987 | [
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PO_1000820434728157341698152 | 10008204347281573416981522062550520970993707856790614532331813406940708479334507866575447864523224955676480375015701937402888356085341458820226116265446834 | 2025-04-16T20:05:02 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -15.326613 | [
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PO_1000807330883379677279900 | 10008073308833796772799009710097046081587456862679536428774267811244353925428559013904784269031161571179111996292851139850084474879831737968138798726659908 | 2025-04-16T18:31:06 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -13.830417 | [
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PO_1000888122424414809708516 | 1000888122424414809708516750868316608612114565884474095668325877982454497785178733907110351284014570410475646990111519510592363298836938224699675256160649 | 2025-04-16T21:23:51 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -61.2127 | [
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PO_1000851164857647502193153 | 10008511648576475021931534536824774057215935115532510766086642719593005197239987596219182605951961249236622245482983063751561808471490482249051769614803031 | 2025-04-16T20:16:22 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -23.007852 | [
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PO_1000811497681340494020594 | 10008114976813404940205941385001079781240779916213393091364876098848115812375030778718906507108006676857327224070500381572066264616993309014067539544301481 | 2025-04-16T21:22:14 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -12.819213 | [
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PO_1000804822662634536249875 | 1000804822662634536249875334540492301523882374712962781500185008730436090348476216296400633665633355428114428062598735067085863050088843116814581727762720 | 2025-04-16T20:12:06 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -19.843216 | [
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PO_1000824115421660461642655 | 10008241154216604616426550861013801695328198567608761500501251342451477310467710183711298509265681253242226679562781385714824186470719695791785708240102577 | 2025-04-16T21:23:51 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -29.302605 | [
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PO_1000832099063128997960669 | 10008320990631289979606694076198551362130959409303356635925935155928287506270991762706732196137474590821514874450404326742144522988099279997115521651691500 | 2025-04-16T21:23:51 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -52.948409 | [
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PO_1000885011578473342562620 | 10008850115784733425626208118468987241571321696133063247965959614220764588537684809272983233127250823706884798879082750417820671193538207757507430894195655 | 2025-04-16T20:22:40 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -53.183407 | [
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PO_1000824993657464306676535 | 10008249936574643066765352855614742587882886764610814862237189975591063063787716614795271539086602628893003145635851115457870761382404043546808722569819302 | 2025-04-16T21:28:46 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -32.157096 | [
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PO_1000850587341285853495903 | 10008505873412858534959033546149973169864386274685718685187050451215212153120144319125428706484115363636127578240412947512787228562909067893534286470367673 | 2025-04-16T18:33:20 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -28.716064 | [
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94,
48
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PO_1000858797441930678314018 | 10008587974419306783140184330614490794316044178486590817524775618403497212851256543233216650916200450865201668619966036579295772271948385694920388039768017 | 2025-04-16T20:20:45 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -20.791262 | [
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PO_1000876448514940212558540 | 10008764485149402125585408138383771137404217132828809052091481556122069475821673067632769295062368624912070744283557202740231286048908301843437011672854495 | 2025-04-16T20:22:27 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -20.430277 | [
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PO_1000891928464571829524074 | 10008919284645718295240741954556109053763256293817335228707392259471272368080133254181718286200993897773436293619164783436378200150751901580327412150424264 | 2025-04-16T17:28:31 | DS_w0ra2olwcy29_0 | 1 | VASP | PBE+U | -16.00794 | [
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] | false | null | null | null | null | null | 1.061739 | 0.730727 | null | CO_5842954978609587889768343 | 5842954978609587889768343193978838931630223921980194035074485377564692553520087666655522302012326665230781036819556476680513189544204819697039434357809633 | 3277457272454646725695738209829207270119672565216716416255526500147852329519230751492178059592784156956979216344173915079743824472679103245582016535344243 | [
[
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0
],
[
0,
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0
],
[
0,
0,
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[
2.9020060453583083,
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[
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[
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[
... | [
true,
true,
true
] | Br3GaNb | Br3GaNb | A3BC | [
"Br",
"Ga",
"Nb"
] | [
0.6,
0.2,
0.2
] | [
41,
31,
35,
35,
35
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm001420074_ABC3_0_spg221_0_aimd-from-PBE-1000-nvt_v6ydo9_33__id_15176731"
] | 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... |