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PO_1001382189475122839809490 | 10013821894751228398094903653931089026420463338613158482873408851400990861357838033248136286639780332685014543053397258298502485400698533579716489078030786 | 2025-04-16T16:21:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.271963 | [
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PO_1001399682654996741991054 | 10013996826549967419910548198043725339722711111387600589652938829157038716722198808343079980727779530061518495133662519427774050851481704004935135179611588 | 2025-04-16T15:42:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.090514 | [
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PO_1001323589269921112754172 | 10013235892699211127541726564216896409953261634767162718133264619055086738736892286253918657735673102057635086797097973084500737157959673274449909329256095 | 2025-04-16T15:09:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.308243 | [
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PO_1001375704199173844624731 | 10013757041991738446247316729419660788913681218979849635375166614669233926052295198230034314021792091749911604281743773237736686641315204577514906403778040 | 2025-04-16T18:26:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.579252 | [
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PO_1001324655368645659516185 | 10013246553686456595161854848155949512600232229927795470917826186063541989788343260802648770971125088088145332193526613036161158173786537825963632755504213 | 2025-04-16T16:26:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.169074 | [
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PO_1001372452940668125288090 | 1001372452940668125288090860039394621532077532105632319767108588823272644131153781242476751146973861777472268397511204968887434125687894654766714658453187 | 2025-04-16T19:49:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.440295 | [
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PO_1001329973936548326609418 | 10013299739365483266094186652837016137165999951015147526415144616209442634205636380364138594235116397680193818406712042814996203312796348488945855614372655 | 2025-04-16T17:41:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -124.709229 | [
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PO_1001398503679308720483301 | 10013985036793087204833012283414204541548075118250564305253424982056633003355358834636616652488492223788032746039346960588343225510719203298148861341951208 | 2025-04-16T16:51:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -162.534168 | [
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PO_1001369245108726972417616 | 10013692451087269724176161318057297601233875081473939186051789827034053969244141443699834716073825934917124238309896970214341639721309281235026190727257386 | 2025-04-16T16:04:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.254739 | [
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PO_1001364992711671264418207 | 10013649927116712644182070999808322842927357304433856946756557302418083043770199627481615039666705947590937760940571978163385526683995091534721224497884683 | 2025-04-16T17:19:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -102.111886 | [
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PO_1001353674320023044098912 | 10013536743200230440989126389847667370036644456712001673484137398070375732677080343789985109766911430752603234603964252041975548671621045681336686245057056 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -6.147921 | [
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PO_1001317780508052325731631 | 1001317780508052325731631659229059579912849814871917340455508817422183367470292573593146784402516495204953240292605282038186995798035760615624223003882554 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.522346 | [
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PO_1001354974470692164108832 | 10013549744706921641088327836670981360693191834691739096877959314275082728245341469951969715169663312711343730171117479082294190198373474219983346425472440 | 2025-04-16T15:43:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.151084 | [
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PO_1001336120122348606740328 | 10013361201223486067403283511715496896862120607977156057111209591950646401035847586214457280981757312325552449999924434979081565834874867174038984951034643 | 2025-04-16T18:40:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -103.754267 | [
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PO_1001324262989073788809593 | 10013242629890737888095939561637617719932250494126578436466395588890871552365317475251079901768240317482342761922192277568807097853620275294284762875057051 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -130.388589 | [
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0.2857142857142857,
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PO_1001364605645709507926408 | 1001364605645709507926408719767513715122472400544206929012180736253414752570515771055875935024630223953062797652025049887246326725565919011380449383105457 | 2025-04-16T18:14:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.08094 | [
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51,
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PO_1001326433036277562305013 | 10013264330362775623050136130240193936682924547536746590165886334602250720858558556634600580795943929052425747072467371717029903093880997436045748808380444 | 2025-04-16T18:28:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.166458 | [
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PO_1001340431899561172773685 | 10013404318995611727736850420902338702122945591774524021309495808782546671840611774034178829505973605788012390270739312070732110698928746479169960101726301 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -219.257075 | [
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] | 30 | 6 | 3 | [
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PO_1001399699711447876286387 | 10013996997114478762863877513434962138580474129239028729598636512710682923870169759237929361819626913023729248864568953454627674201965305906284823837646310 | 2025-04-16T16:28:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -91.028491 | [
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[
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PO_1001471395158696630330511 | 10014713951586966303305117160249484328897991191498727721372622826079148444881208873695639064314860002714306478988492264511576221410464359332252732570181026 | 2025-04-16T15:09:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.365246 | [
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PO_1001493936583952991079401 | 10014939365839529910794012027825720657034155042555864390530437942593405373176561376243277044280184467938395678622566992054287306942841015001386743843098664 | 2025-04-16T16:46:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.095406 | [
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PO_1001443443136325539884220 | 10014434431363255398842204483671038932372183173653675607485498991277924886621553627177932699086370041362426182792362265144295271323426566463923205540851934 | 2025-04-16T16:56:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.36809 | [
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PO_1001410273146306820593535 | 10014102731463068205935351773323275869447175388060808676189676687449808342474022932302845808576946109674614114228191702284993531314422070479616107734528806 | 2025-04-16T17:02:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.949623 | [
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PO_1001432437691805860759485 | 10014324376918058607594854134149479255513837951539353505019116509289247156910532182669474972251862579926017340972367875277149727004369830324538615383872104 | 2025-04-16T16:02:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.93855 | [
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PO_1001425684665674141357514 | 1001425684665674141357514466303175419830991470968795147846596975322647567131357971481333716430305941938342739669382476209126205629803310920265549514207927 | 2025-04-16T16:06:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.585006 | [
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PO_1001447375387702880136447 | 10014473753877028801364470589151168895310803913915199080708702931251480811448694881960307382008575184763681739841440433470457403367945352774934551353892868 | 2025-04-16T16:31:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -94.167783 | [
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PO_1001418863594033638674810 | 10014188635940336386748101812935760501907631417326475807102134445485591720503635235066444703330443021667673334096075096386281297048399847744254513529738793 | 2025-04-16T16:26:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.137278 | [
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PO_1001409353809781527270994 | 10014093538097815272709945098826386960431776531981109488287090871291626462238356530523506746036292218855100710633217314448781309785966758870778927376515826 | 2025-04-16T18:56:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -81.833025 | [
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[
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4.221273545859825
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true,
true,
true
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0.4,
0.2,
0.4
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65,
40,
40,
77,
77
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1,
1,
1
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PO_1001576448750260056124823 | 10015764487502600561248232784704255532008866128427114238893343344637749399947084881966237605986014732425638333327682057797967972369161251721496537056595251 | 2025-04-16T17:16:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.649566 | [
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[
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true,
true
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"Pu",
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0.25,
0.25,
0.25,
0.25
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12,
69,
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94
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PO_1001508471672059362871179 | 10015084716720593628711793685737742216752947719591762840005473018468267401967232789039417369071725181312049509215257632119729634403819214873012279766836281 | 2025-04-16T18:26:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.351856 | [
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0.17054643,
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true,
true
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44
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PO_1001528430739932618583442 | 10015284307399326185834429960936914737911338254787873572370991441906000703285612116336769969703391246398595004914779603914466802428432244949955162754848246 | 2025-04-16T18:36:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.771086 | [
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[... | [
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true,
true
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91,
91,
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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_1001573068761143148044272 | 10015730687611431480442722381733068170221934755483406993881399501330014182660292126003220565704925032778891764512576293086576957186409352340737211195248294 | 2025-04-16T17:31:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.656509 | [
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[
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[
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] | false | null | null | null | null | null | 0.361898 | 0.152142 | null | CO_7270516275608545086615311 | 7270516275608545086615311769597886717800795869855338126900155350308373583187360592972910661536482005562513051934336696113395648333512596770886888428672929 | 5272412985466113825555454616088501865454731465493700668124001043249833557540785338745589719100927092476005304297378624219958565149821051274695499571058197 | [
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[
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5... | [
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true,
true
] | Th2Tm4Y4 | ThTm2Y2 | A2B2C | [
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0.2,
0.4,
0.4
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39,
39,
39,
39,
69,
69,
69,
69,
90,
90
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005812296_2_31__id_286904",
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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_1001544137282559890608632 | 10015441372825598906086329342188134367098722928720353456418591605599708649927596030604935062138070413529266595501252683549150867905514330426801463238864127 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.680355 | [
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[
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0.01610307
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[
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] | false | null | null | null | null | null | 0.032206 | 0.021471 | null | CO_1107028725452556546875588 | 11070287254525565468755882046155134828707620430976820911893629063960222020965231997411272711865384400966756957664719345915542432495020388083361227303881336 | 9981662873245496717175718768349166929463369334580592223607456756958757672651829833517727956694212962612188643419879576874082818225620572630516439613952963 | [
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[
0,
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] | [
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[
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... | [
true,
true,
true
] | Al6ErPr2 | Al6ErPr2 | A6B2C | [
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] | [
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13,
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] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005625189_2_6__id_216183"
] | 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_1001565374232005150803593 | 10015653742320051508035931154858303961233268963792570423032222613597921817480125728819334749360706577514954888023322632636671919714761974789259990451544081 | 2025-04-16T15:42:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.992851 | [
[
0,
0,
0
],
[
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[
0,
0,
0
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[
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 | 0 | null | CO_1206921093548322598064360 | 1206921093548322598064360185982983853002439847786970221908165918563610741731309714196954099770373374408500284835033835155295718966500929490538146959135068 | 8661973662371493107980222079045101352783386263510528885792881180794888414911754315663887255311616963336945979478555678741416947233910166719792357802347970 | [
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[
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] | [
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[
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],
[
0,
0,
2.696938965
],
[
0,
2.696938965,
0
]
] | [
true,
true,
true
] | HfIn2Na | HfIn2Na | A2BC | [
"Hf",
"In",
"Na"
] | [
0.25,
0.5,
0.25
] | [
11,
72,
49,
49
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001216278_2_5__id_325296",
"alexandria_3d__file_alex_go_aae_009__id_agm001216278__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... |
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