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PO_1000137499027823419435581 | 10001374990278234194355818550630319073963874133137975641832617983063506831250923191479337660155685940442234510342029777446946727164005900940665516755651908 | 2025-04-16T20:11:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.565065 | [
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PO_1000176416481120119484611 | 10001764164811201194846114536522147361581228494885528240736510483377065650036787575399437121803103236257134392189591055937689295901143440237735576030099635 | 2025-04-16T18:29:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.351905 | [
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true
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0.5
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35,
21,
30,
30
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PO_1000138138036521926203424 | 10001381380365219262034241465072972692544880494522844868555992181183342081243848721700004037920695887532299971244733094130130864755774625654998559695040837 | 2025-04-16T16:55:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.986454 | [
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[
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true
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PO_1000127332307844002382435 | 10001273323078440023824351293095425982111933567952762077616792306149176948722314042744278040274265808402213934519447067462520275784341308689523909873510798 | 2025-04-16T20:15:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.622669 | [
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2... | [
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true
] | BaCe2Pd2Sb2 | BaCe2Pd2Sb2 | A2B2C2D | [
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PO_1000112593966364374916384 | 10001125939663643749163842038312599239415077247379420038417619234794997516676752967099412933569885740647708339016309459255215955110403678363122032458565041 | 2025-04-16T17:45:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -113.167111 | [
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[
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[
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true
] | Ac2B2N6Pu2 | AcBN3Pu | A3BCD | [
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94,
94,
5,
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7,
7
] | 12 | 4 | 3 | [
1,
1,
1
] | [
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PO_1000109523114137847149790 | 10001095231141378471497903292790699445853706622664175936670371817412666080514337760999125839838040658015969544541527813178913735196051011906912320766245994 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.922567 | [
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PO_1000118844175955120332013 | 10001188441759551203320134535514321506235356581299939612303608090115591221955906843398157518250185481563249816547303912697101333308310530276494134656633880 | 2025-04-16T18:45:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.808718 | [
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PO_1000151960513805916031809 | 10001519605138059160318099803860927256285462843351441461677639461501603248936628465942605992717554451261235870316977827363195998741428303338268307938859757 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.673504 | [
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PO_1000181730046826498175547 | 10001817300468264981755478164429613799112838149078160575206023669546029812004049187927041618692631467836075447984308993016491136559097059471816435224726378 | 2025-04-16T20:11:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.772384 | [
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PO_1000129899342685946682621 | 10001298993426859466826217737475932725589488976518648907156691338823188683272133516778741419059812573282949182237251485436539201511865024082529932801016007 | 2025-04-16T20:10:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -83.252215 | [
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PO_1000127506741968540771478 | 10001275067419685407714783963458203965621615483056648321530292074422405953002136761150997073906316729368302649942120462117125446471207175830867829227118713 | 2025-04-16T17:43:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.651854 | [
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PO_1000352067673172126641379 | 10003520676731721266413792137010083280435543444427700879062491550835053713955438171641790935450841353890792007913737276147973108015073396109125003939327807 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.222971 | [
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PO_1000381691849119271005484 | 10003816918491192710054848870014662328682512476596545178604608367406548408759546045382900432698638215966551687308026586934491830219157633883140879562206787 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.598872 | [
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PO_1000319116271579144331241 | 10003191162715791443312414128870929870875609873500329245659954244023560590413682957510363238367288239074235618533084700606890423445424365198723777601149808 | 2025-04-16T16:45:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.25703 | [
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PO_1000357797272851272158807 | 1000357797272851272158807884478677559693938776111759753769087156977709410165666748850770202821689659491528038286075957024513351866230526793158195160907153 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.433303 | [
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PO_1000341543804856157848633 | 10003415438048561578486332219974704151048776028279209734974979014448943656624360152029685804875763130608445212457304215668918671327864657897356847924115352 | 2025-04-16T20:47:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -80.443227 | [
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PO_1000300371447366692075429 | 10003003714473666920754295994698137856809361830894547300682470756701671236301239306652824309824261367858640016529514754128448688615642145667527460391725213 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.745455 | [
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true,
true
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PO_1000362358529689732836954 | 1000362358529689732836954961588873223486817255577786910205248280322153113023970492703662527512314473736088921008047511023595923229650984843637985179968756 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.35417 | [
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PO_1000342631597937141434653 | 1000342631597937141434653307812094444704423512098821754134908993203976801209757429041312871596336573239040448309846192604143777905366916748303910471136996 | 2025-04-16T20:21:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -67.374314 | [
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PO_1000386138632833362465663 | 10003861386328333624656637807826791953441138022464511769912445703929856010499555113144333056775240056211940275286595146134963727893021079432732667269092652 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.911091 | [
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PO_1000355101731094027464672 | 10003551017310940274646721918374328796178246102513480008376647459645337895165868283142978779720554697673631301841097799592210227400503370118584153669431651 | 2025-04-16T19:49:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.751133 | [
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PO_1000393911016351665044642 | 10003939110163516650446423261100372055902496946699272840826197940244623207739830895813606243721079241837792690740742234677212121794719400832586180823162198 | 2025-04-16T15:44:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.212135 | [
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PO_1000303173521296203217466 | 10003031735212962032174664501862924612962483960867495205111300161724226091628927834066083855474786759627631011860118869917034054528132420632498052762395693 | 2025-04-16T16:07:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.057607 | [
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PO_1000385967162844838845453 | 10003859671628448388454537296970414969649505535636050918712374774701548748974668179148895399782059842691793439765831217844496908613565769735703313165140412 | 2025-04-16T18:08:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -132.52437 | [
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PO_1000362608519882066242559 | 10003626085198820662425593046836060117460007289695495552215189480147845928980017141805222694010224020486571193361417884027775511378327029053202799334217734 | 2025-04-16T18:41:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.719035 | [
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PO_1000330842060938816713847 | 10003308420609388167138471597102541979368498996582107136438734380684494318546797879229738359597959143915224871435191399959772982549318705106245045610977504 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -72.9225 | [
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PO_1000318802280068797930315 | 1000318802280068797930315192254796559687236783148027717828608293511206907931633039246125918645208098982564621985936546673054876612066933737899302107897997 | 2025-04-16T16:07:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.000671 | [
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PO_1000371667686451411485558 | 10003716676864514114855582022801686216399834635739692302999207573774451420043509267020485852235977210854131442437672866586710015065298822424664163458449066 | 2025-04-16T21:44:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.690991 | [
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49
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PO_1000360597438539962194813 | 10003605974385399621948133306833158276081545209450134217139299022008884397106209039047105912741854272489686672420497630936016906237772281845004837808005756 | 2025-04-16T18:28:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.408443 | [
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PO_1000307265608913937217580 | 10003072656089139372175804925052475272498338004754750693056919681730023319198722496838491730623270486132754230394175816718425665563055728004352086493958587 | 2025-04-16T15:46:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.371474 | [
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PO_1000353277398773797205561 | 10003532773987737972055616374188468196663484480323991720555661459779960452269273706757954026879701468459584802611901231023104526993283025810290484296076995 | 2025-04-16T15:14:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -103.055443 | [
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PO_1000300433970132571641037 | 10003004339701325716410371400448230077025809932260860053289243327082569462921285443130639487922582485119079576599951498944159305512299418697148090443778215 | 2025-04-16T18:25:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -91.095972 | [
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PO_1000343351409291799468449 | 10003433514092917994684496081159043858515897325515750962240531063244944653554742110205860683308790330413781646343982162973978207949529389638129038087858819 | 2025-04-16T15:43:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -104.335081 | [
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PO_1000339667997753482777039 | 10003396679977534827770398440415557999539395730806790774554657211809268837088266255357047210635051004322278350469141630759664400735727411308349652950357199 | 2025-04-16T19:57:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.140122 | [
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true
] | AuPa2Pd2 | AuPa2Pd2 | A2B2C | [
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] | [
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true
] | Ba2InW | Ba2InW | A2BC | [
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56,
49,
74
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] | [
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true,
true
] | RhTeZn2 | RhTeZn2 | A2BC | [
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0.5
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52,
30,
30
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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_1000337393332401996417157 | 10003373933324019964171574659176753978049535383031579924031006031517733386236833244780789460569838151843952811187542993914110134201170187061788635676118091 | 2025-04-16T17:50:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.949587 | [
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PO_1000443958437316080623442 | 10004439584373160806234423499989331070316571482212526580139033431501726685691297857701616851766195414321978268822424916739956695758586172995611878506373465 | 2025-04-16T17:50:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.833319 | [
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PO_1000446190413008905730882 | 10004461904130089057308820025277057576268974082697039102545114812777089524031833454557286472789345357368988890691645265748478102106925106926064072169650543 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.806338 | [
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PO_1000418703211965654799166 | 10004187032119656547991660909117825587527916440708889962636167687919142681854141279791451299077979275857024175558549684197522100026235097542254198430268015 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.561432 | [
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true
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PO_1000435042279571978496330 | 10004350422795719784963305788714301647076716259147757539590335295665743037173894865551981532853845563552217499226839648404162843199323599606933324251810705 | 2025-04-16T18:47:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.893746 | [
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PO_1000414211588926557140075 | 10004142115889265571400755486215898897546614169773691894201260552500072496615049852723402562985202394989804174181558968575782876157405214185653717601160196 | 2025-04-16T16:55:04 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.573861 | [
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] | H8DyIr4Pb | DyH8Ir4Pb | A8B4CD | [
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] | 14 | 4 | 3 | [
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PO_1000419175704074267452845 | 1000419175704074267452845500622731925745223057206849113371013750094331653030094662405347446387510990875475505525917958912874676342226011051383477685866943 | 2025-04-16T18:26:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.695219 | [
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PO_1000414115015385104120451 | 10004141150153851041204510116039916335190460914114635026178992160272511329938554098413217265705593483742423184392508362814538471761365710779225231555320291 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.693017 | [
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PO_1000415219525937004752572 | 10004152195259370047525726370033718328916045089993272807026647078808447086032747565292587893860092536861287078878648610957623269265560214837676661267892508 | 2025-04-16T20:26:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.43456 | [
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5.753393745,
0.002759893143715164,
3.8314832340206904
],
[
1.917797915,
3.3... | [
true,
true,
true
] | Cu2Hg2Tm6 | CuHgTm3 | A3BC | [
"Cu",
"Hg",
"Tm"
] | [
0.2,
0.2,
0.6
] | [
69,
69,
69,
69,
69,
69,
29,
29,
80,
80
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003721632_2_22__id_165052"
] | 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_1000416210426990376075964 | 10004162104269903760759641233508125524177000355091617872690108175108990966979319402740908891343733013195686291566585778716611960665573530679802514512139120 | 2025-04-16T16:23:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.873988 | [
[
-0.08816368,
0.21198085,
0.18366724
],
[
0.08816368,
-0.21198085,
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[
0,
0,
0
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[
-0.09992703,
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0.15494144
],
[
0.12687559,
-0.1350511,
-0.01105514
],
[
-0.25895897,
-0.21350985,
-0.11985999
],
... | [
[
0.0001427253693702132,
0.000016954744344251014,
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],
[
0.000016954744344251014,
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0.0007260393266874463
],
[
-0.00018659337311433577,
0.0007260393266874463,
-0.0003174777508275073
]
] | false | null | null | null | null | null | 0.406361 | 0.25964 | null | CO_9696274331773012892382296 | 969627433177301289238229648277659706083983766220842435004989807792520272978392994999812393125086829742699635445406383543244131611011050730484488944120781 | 8819479587411524447469950778511363954721126629196103880900426205180044796838165434598508414385099319663508431420690108003163943604577539438113483995380011 | [
[
7.61746553,
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[
-2.20396446,
8.75529645,
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],
[
-0.20490551,
0.33878767,
9.14787681
]
] | [
[
0.4911622346521583,
7.0699762938439505,
5.482955511167957
],
[
4.717433325347841,
1.899360756156049,
0.6141857888320427
],
[
0,
0,
0
],
[
4.182091497692273,
8.403472025241781,
-0.37898255397217157
],
[
-0.380190521143364,
6.488380372489482,
... | [
true,
true,
true
] | I8Li2Te | I8Li2Te | A8B2C | [
"I",
"Li",
"Te"
] | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] | [
3,
3,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005875844_2_65__id_267733",
"alexandria_3d__file_alex_go_aad_039__id_agm005875844__trajectory_0__frame_3"
] | 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_1000458500541377617277847 | 10004585005413776172778479063534965040878573289331186508357934358448460351744342212490922350157991889519308854031961725976348675134919405147021329211590876 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.555205 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00520622
],
[
0,
0,
0.00520622
]
] | [
[
-0.03942849251442529,
0,
0
],
[
0,
-0.03942849251442529,
0
],
[
0,
0,
-0.03954652541263696
]
] | false | null | null | null | null | null | 0.005206 | 0.002603 | null | CO_5943013765501088127253538 | 5943013765501088127253538917640138016770576493155956774953975498087000379917099821160113681461088968832841597212903120181887687197985260464393483473853207 | 12638620991088219432605995171756396601812186031089476088896882246997516063638391606742667667737058471270717707219784970833486724012153547492954475463714950 | [
[
3.18531648,
0,
0
],
[
0,
3.18531648,
0
],
[
0,
0,
5.68126841
]
] | [
[
1.59265824,
1.59265824,
0
],
[
1.59265824,
1.59265824,
2.840634205
],
[
0,
0,
4.49132702558892
],
[
0,
0,
1.1899413844110796
]
] | [
true,
true,
true
] | CrSnV2 | CrSnV2 | A2BC | [
"Cr",
"Sn",
"V"
] | [
0.25,
0.25,
0.5
] | [
24,
50,
23,
23
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001128366_2_11__id_318308",
"alexandria_3d__file_alex_go_aae_004__id_agm001128366__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_1000485775945883509807917 | 10004857759458835098079178692477009451971044001360595399850250694371274154617903709678623730390118655997186024364977976220398461839234238215209376939984798 | 2025-04-16T16:52:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.646576 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.14087998,
-0.04964784,
0.34496883
],
[
0.14087998,
0.04964784,
-0.34496883
],
[
-0.09174956,
0.09014539,
0.16539214
],
[
0.26494426,
0.07654076,
-0.26738446
],
[
0.09174956,
-0.0901... | [
[
-0.032326610916428626,
0.01931935967493054,
0.01125238125494435
],
[
0.01931935967493054,
-0.025945533713532518,
0.00034688651849288055
],
[
0.01125238125494435,
0.00034688651849288055,
-0.061018045589246936
]
] | false | null | null | null | null | null | 0.760036 | 0.365766 | null | CO_1036224066101612401186913 | 10362240661016124011869135679467875053377784777698004170628511601891874727254867944353793654278366592309945102215645967374504132771492716252409409528114627 | 2642177172741108826283663602281929570824064222953475995074252453574780400218517525073899319636209578937168446982876838512962773970211543742892238277393340 | [
[
4.36009025,
-0.03736898,
-0.07295019
],
[
-1.39686142,
4.44593832,
-0.25149737
],
[
-0.08504498,
-1.31232959,
5.2579777
]
] | [
[
2.137522635,
-0.6748492850000001,
2.5925137549999997
],
[
0,
0,
0
],
[
2.8627261755577016,
1.9686512287441809,
1.5080620928642279
],
[
0.015457674442297967,
1.1275885212558188,
3.4254680471357712
],
[
2.346629390614068,
2.649426827690599,
... | [
true,
true,
true
] | H8Cu2UZr | Cu2H8UZr | A8B2CD | [
"Cu",
"H",
"U",
"Zr"
] | [
0.16666666666666666,
0.6666666666666666,
0.08333333333333333,
0.08333333333333333
] | [
40,
92,
29,
29,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm007401661_2_68__id_536186"
] | 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_1000473955298305285776896 | 10004739552983052857768965681142031097750829046932341276583013712307824495073114657621515289325617736825388741009371500446681129498760712362582587414238377 | 2025-04-16T17:07:04 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.857266 | [
[
0,
0,
-0.00058004
],
[
0,
0,
0.00058004
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00311861
],
[
0,
0,
0.00311861
],
[
0,
0,
0
],
[
0,
0,
0.0054343
],
[
0,
... | [
[
-0.0009160192708761314,
0,
0
],
[
0,
-0.0009160192708761314,
0
],
[
0,
0,
-0.0013770568933270007
]
] | false | null | null | null | null | null | 0.005434 | 0.001827 | null | CO_1216265885015140795139998 | 12162658850151407951399982838131476346540069699655117981028379288684931486717355946017116485656989601362319631320371765793298289204889503001315610384212050 | 7661758715603459597273769406319063618751877760190262785065129119442499687588926118145461356803849081904784851618562120464857101618166206536881194867978465 | [
[
4.3366624,
0,
0
],
[
0,
4.3366624,
0
],
[
0,
0,
10.14792614
]
] | [
[
2.1683312,
0,
2.4156272558170255
],
[
0,
2.1683312,
7.732298884182974
],
[
2.1683312,
2.1683312,
5.07396307
],
[
2.1683312,
2.1683312,
0
],
[
0,
0,
0
],
[
2.1683312,
0,
6.475517402738874
],
[
0,
2.1683312,
... | [
true,
true,
true
] | AgGe4Ir3Pm2 | AgGe4Ir3Pm2 | A4B3C2D | [
"Ag",
"Ge",
"Ir",
"Pm"
] | [
0.1,
0.4,
0.3,
0.2
] | [
61,
61,
47,
32,
32,
32,
32,
77,
77,
77
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004509817_2_2__id_62866",
"alexandria_3d__file_alex_go_aab_039__id_agm004509817__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_1000420882309531233815843 | 10004208823095312338158436453275724133209122692754697180510966527801934754944020555309755802850905318092769203982382539011017175880180099740739755043595675 | 2025-04-16T17:27:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.283551 | [
[
0,
0,
0
],
[
0.00351595,
0,
0.000258
],
[
0.00491516,
0,
0.00036067
],
[
-0.00491516,
0,
-0.00036067
],
[
-0.00351595,
0,
-0.000258
],
[
0.00231839,
0,
0.00017012
],
[
-0.00249878,
0,
-0.00018336
],
[
... | [
[
0.00007375357901614938,
0,
0.000009669514458564743
],
[
0,
-0.000058022373309618076,
0
],
[
0.000009669514458564743,
0,
-0.00005731283855218767
]
] | false | null | null | null | null | null | 0.004928 | 0.002548 | null | CO_5954253625595505523927068 | 5954253625595505523927068663382981529562936856766952304637295116025575633799705556217374315848740049343180818769694087870015323698717399901375340877386256 | 7453298499989518080596399928036066682103225521224773591781978474036878415958939732459123338417718659860064816544004805566281968310265787381148839762046977 | [
[
12.03973884,
-1.45604048,
0.04055198
],
[
12.03973884,
1.45604048,
0.04055198
],
[
11.85517926,
0,
2.55572581
]
] | [
[
0,
0,
0
],
[
14.504959232101939,
0,
1.0643515639986165
],
[
28.761109414977305,
0,
2.110445903247837
],
[
7.1735475250226965,
0,
0.5263838667521634
],
[
21.429697707898065,
0,
1.572478206001384
],
[
33.99077239152384,
0,
2... | [
true,
true,
true
] | H10Cr4Li | Cr4H10Li | A10B4C | [
"Cr",
"H",
"Li"
] | [
0.26666666666666666,
0.6666666666666666,
0.06666666666666667
] | [
3,
24,
24,
24,
24,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006524284_0_0__id_510374"
] | 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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