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PO_4914473362117224619489855 | 4914473362117224619489855387573036526773659274053095560797960625252321892187198710916498283192238539331351112592777829073812718582313851121918992488437162 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.76415 | [
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PO_4914941975691846468680594 | 4914941975691846468680594859652464767684187247840307181770595546909881316775944131805528575364461167616686812595717664955661602771533230047673461765108608 | 2025-04-16T17:14:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -76.698079 | [
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PO_4914576024073978161852432 | 4914576024073978161852432740903748624272728168299882194036757992407962006808613506976806896699000534669838749460139043896714622278431167466685894519690560 | 2025-04-16T18:25:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.246445 | [
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PO_4914105247322743690658621 | 4914105247322743690658621607307453738863186589030029873349417438782587576514773676538261173638647745332131449709405406909277788656433773970697500971265389 | 2025-04-16T15:43:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.057119 | [
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PO_4914480737837883441941774 | 4914480737837883441941774379642306191715905446234006866427442932678050997674898195369904808340826368072285227856556385143150845018922493999259762941172550 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -4.414717 | [
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PO_4914912277393431189331345 | 4914912277393431189331345305257231069382249594395633574020757884162927272980570234609360827855452290568388399769743481940794681975906729594078530772123248 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.401464 | [
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PO_4914629706802594720983661 | 4914629706802594720983661073732691779437799976767544953004439794588127343433626389538250065459180798938718080479502965105250982777717463131299809454512854 | 2025-04-16T18:03:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.600953 | [
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PO_4914796541137189285503729 | 4914796541137189285503729417878330519565534429273576997490667647373539161499345893897319753784044986848921310478846808925103869675885633806768516060355443 | 2025-04-16T18:07:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.148655 | [
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PO_4914475936654813905097460 | 4914475936654813905097460087517269649146839726273940926042869483201686601337034670688162951186287136652006994005931676651952232374740766154015306591359803 | 2025-04-16T16:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.248705 | [
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PO_4914193736651332554600772 | 4914193736651332554600772919241059675318008018180936743299231490274496326695879208152486050722030807453822441809751175310486914654208623688646130759596441 | 2025-04-16T16:07:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -89.641519 | [
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PO_4914315099457133600546474 | 4914315099457133600546474973859335847151680419772876969213160249747448136731066684974762215939207718191079511478726771210021696116552826884431570120800497 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.008471 | [
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PO_4914720207537280380191892 | 4914720207537280380191892356489838059691029752818873306384912058199322181871518582529745801002703104669553356279746424554460359971202085863814807986308092 | 2025-04-16T15:42:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.641295 | [
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PO_4914077738119505286368929 | 4914077738119505286368929066235228575804859253011738786277947601456236966464810477275826693820740781831607270517731165315373236283395742228347754396491515 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -87.46086 | [
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PO_4917329818778938955722675 | 4917329818778938955722675170184259198738228273685319175967694488084423696716732337733593166769974411042602086793278425040966792391052479178178800455163925 | 2025-04-16T20:07:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.64684 | [
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PO_4917918944344952241655065 | 4917918944344952241655065053593599033276464936640990247075006799340969441008174366998209597094438832235747652365865894438867623312021063618213711525825251 | 2025-04-16T20:19:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.759939 | [
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PO_4917668905434191992651217 | 4917668905434191992651217610830230807930112209211310117758171827511674607302394445371606108119459248217144789196014503936542169376514954540103228207441609 | 2025-04-16T20:35:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.491841 | [
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PO_4917007545122185764008266 | 4917007545122185764008266178043864084762535826971194090123641956153397002781526171047965179166198013170304032295913772032367660615479764987518475090701674 | 2025-04-16T18:14:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.617475 | [
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PO_4917225743414262375064668 | 4917225743414262375064668760268403393942788744549763362559387966535486048714122222217597332878534222422033632396992845868250387078256873121701946319741628 | 2025-04-16T19:05:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.0524 | [
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PO_4917369593080030583260739 | 4917369593080030583260739655883551086071846617039081396742983212617703386258833508415416005585851154322577695103385691263475207197354126796442953294022433 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -147.895832 | [
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PO_4917058233479085529133373 | 4917058233479085529133373258869684277173367218919913044732074818140338136247184289002935977429176715603736221952048408315489505131548577419458071618452931 | 2025-04-16T20:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.589261 | [
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PO_4917814461119080130793692 | 491781446111908013079369271652667288310990313715709944824961911355052619299808079070377909444454347593986493928418506006034997234509897606267644730557184 | 2025-04-16T19:01:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.819171 | [
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PO_4917791583865935501899598 | 491779158386593550189959809393569750065268967639913392320485475137302208628084779209014425957491403761342920374082589527576158500548522166380846489428921 | 2025-04-16T19:57:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.797721 | [
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PO_4917156037849283359126815 | 4917156037849283359126815538630934877566126254973585647439009827110331313878053276577995848272161922574995177337070140054459949345503726912959531193799440 | 2025-04-16T15:44:18 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -95.909642 | [
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PO_4917982577277906432561822 | 4917982577277906432561822025626712406561744069716612440451017549145183126203316960360120836211934761108264404513961346715552376075046501270086671414319746 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.078574 | [
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PO_4917003445841411758735211 | 4917003445841411758735211326091736374254166238640699084611986465066054713904487826617295208350802757776365998231507742283417828584747082226912071579834243 | 2025-04-16T18:07:18 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.044503 | [
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PO_4917031943887991231182707 | 4917031943887991231182707934489864637527866666143293656417317353252209056913134176638945725388140185228361337535552916759343376949055136495195344923457395 | 2025-04-16T19:57:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -109.857757 | [
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true,
true
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PO_4917646186149866795346776 | 4917646186149866795346776515223024982011364969222183881633226729111504588615286882899714017842704246672269301684035230528213897891137574123581153475088685 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.846504 | [
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PO_4916332537841072159812797 | 4916332537841072159812797956635611991489586922539361320308058094366505874561456544005849820394346261929005872853653279912656710550209952272473975277716550 | 2025-04-16T16:07:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.786609 | [
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PO_4916744482210893729952491 | 4916744482210893729952491980214599635721179006273933710624296686015333527315740328241840684779211750972712780114816939632860001904687784880496871012686456 | 2025-04-16T21:12:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -93.46768 | [
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PO_4916181605465883597297671 | 4916181605465883597297671925554291775283582412941309721441595948091670425498555135046226321171293616177809596781764154061863951642667327250855014758865439 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.527151 | [
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PO_4917295057346934337519941 | 4917295057346934337519941917218028206962118072455007972797646980861984022794844776152153445284870382383028547119808067792263040010869974969185579535409899 | 2025-04-16T17:11:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.2363 | [
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PO_4917996701355202091874065 | 4917996701355202091874065858634614219671669442542579616891843626677389884923688225280595963567574159069026433574703851647427209018072567217890274483981317 | 2025-04-16T17:23:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -84.930565 | [
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PO_4916390921820964619842584 | 4916390921820964619842584783140485049793596220626224349287374594118045642503183892798830049904042300114399289577999392256899890999666696116982434052865652 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.52775 | [
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PO_4916878919265308391111844 | 4916878919265308391111844044735707525061213063353457723176708031361158291205891665463280713225152247918180362312308121838705768121472927533600042222474929 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.264773 | [
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PO_4916367516593426986036949 | 4916367516593426986036949621715117828180349599383425464786818434488610687143325857051996115789427916857978234862232667563773608074012446982991668794531022 | 2025-04-16T15:43:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -82.773309 | [
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PO_4917542787654441662742245 | 4917542787654441662742245295938420134487269714919646767678448793869733177004994535198397404284939706553508601040151056491293753731931463445501935534101658 | 2025-04-16T15:09:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.45463 | [
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PO_4916477154079383422254783 | 4916477154079383422254783821605681238702441684201239633270513657388754049110265307851048702381975434202797729588057749028915435933721323409845158737848350 | 2025-04-16T17:08:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.230035 | [
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PO_4916862973255848256510061 | 491686297325584825651006123956516406636727755307791172952325251688104678356265402846875768560028522027712602493899616884692792842597065208967653613026346 | 2025-04-16T17:20:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.220551 | [
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PO_4916199462616892337298849 | 4916199462616892337298849144918206419760494225210079905381862913640113564791856276012774052451877087641020501267495552854192274508620700177504261701393675 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.88113 | [
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PO_4917673627009399876381083 | 4917673627009399876381083688750754952122504560871736475895035455012290336439588471391405874932308703059299004297097585849443783202147735277855185748047845 | 2025-04-16T15:43:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.978606 | [
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PO_4917180318573115371340014 | 4917180318573115371340014001900367462457884965428675415417349808786567304915525207798929001229096900772721502474791246778636676456194897705036051956362631 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.530439 | [
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PO_4917998136220375445034666 | 491799813622037544503466694354235788361678879623098540787437710626428023983538972156501191855002899926821755686276457181534361048601248277840986355111175 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -107.533094 | [
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PO_4916754847537496183577836 | 4916754847537496183577836127588314176571114137425985207230898947209097331940126275114616174502813130714205035162822234170286297618654928968587328087212628 | 2025-04-16T18:49:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -105.736066 | [
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PO_4917908540370988250966455 | 491790854037098825096645534199350072325016079773264032060575087508698561710563901581933285089981787776342497041492926610826691258273803654435470543352678 | 2025-04-16T19:02:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.711657 | [
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PO_4916825852809314864657316 | 4916825852809314864657316745541607824569733342201536900000856312812386654007969799777679681721068695355401535210089514413384806121203262684524803231152332 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.128555 | [
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PO_4916369286616041107233132 | 4916369286616041107233132921612737351934502677644828068771611844868082825300047012981550739371662067405023672081586546027428067508319123866996577606198880 | 2025-04-16T18:22:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.143551 | [
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PO_4916330592149568113915394 | 4916330592149568113915394503234716999229064690220781999179317081822081656467584267378215025606744390815255440968056668522684424650939454140639488776865525 | 2025-04-16T16:28:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -60.224347 | [
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PO_4917582633345299012875964 | 491758263334529901287596494823379778372852790457673234039970281964899937318616145678296647314776355547859528463455771970634959322087936233728534573304721 | 2025-04-16T16:57:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.251494 | [
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PO_4917998572636351355789337 | 4917998572636351355789337903592819517679524790393498557346291568474116145621459767712554311132637169470566732818276959454254391830174027726795941332847542 | 2025-04-16T16:09:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -93.050036 | [
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PO_4916035186176935679318233 | 4916035186176935679318233658992844982071367401146617671532144292973245673254338471836333145402513737546970656399145906863561343682601628981940566459242115 | 2025-04-16T18:04:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.612688 | [
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PO_4917880355841865041364239 | 4917880355841865041364239558965767047874919951576298231348984344538703200109258730099951413836509979610495214156487765442161702363471785688718904754786014 | 2025-04-16T16:44:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.752401 | [
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PO_4917199870314457450548008 | 491719987031445745054800800307367646273418958524943992815777179916648234811927558178172850232033959899333841409076276275284074820161333306633564530981514 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.498354 | [
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PO_4916811686927904192222407 | 4916811686927904192222407139838679729637293066053966383295555928500486574554311227507313004365250861913453253929648058017872414488387155294772957183822447 | 2025-04-16T16:45:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.733221 | [
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[
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] | [
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true,
true
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0.25,
0.5,
0.25
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72,
31,
31,
58
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1,
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1
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PO_4916789856321343459961366 | 491678985632134345996136602301244959562608952857648239262349385157984093423204641192918564243360400246803404779146805722142980018632365745532571266948850 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.822079 | [
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[
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[
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true,
true
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0.25,
0.75
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13,
13,
49,
49,
49,
49,
49,
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1,
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1
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PO_4916546345430867353403620 | 4916546345430867353403620133448342809253707209178460428397928069571255739100148840101611854763593516386834146649294343474357412095518637627234536636905352 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.402949 | [
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[
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true,
true
] | ErPm8Tm3 | ErPm8Tm3 | A8B3C | [
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61,
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61,
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] | 12 | 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_4916224697813593860369791 | 4916224697813593860369791922836977654141187832930950940771094492102094816239416854491985965272734693758067030039323461055819814815147802197763070848509151 | 2025-04-16T18:31:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.207336 | [
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] | false | null | null | null | null | null | 0.254517 | 0.127259 | null | CO_9332093454974551997986531 | 9332093454974551997986531445092922600983882385070781463769231216165419241041038510653658228138201971671700530771411462956953033527036815293769628439052816 | 7902645306322426987072528170075730971998756261924335991048692050039710895547770792954241151074304125167286286206311279156981203061367752819110631231799140 | [
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[
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] | [
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true,
true
] | Pd2PuSn | Pd2PuSn | A2BC | [
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] | [
0.5,
0.25,
0.25
] | [
50,
46,
46,
94
] | 4 | 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_4916854249310913016597900 | 4916854249310913016597900582112407782249050408493816978000119758149990046471711120387746548171749740568705506960680254524392244402019923707752830428810004 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.265026 | [
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] | false | null | null | null | null | null | 0 | 0 | null | CO_6021336876777242932216024 | 6021336876777242932216024945100070990700118161767337195925446756646587609592214524155520060550007753323562845189049560241283812024018867033085930244890798 | 1802968365449856839524733872679115314424823279606316277430922670694811229041679005737430160182206127602818633462586608678696409466468207096458476490566908 | [
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] | [
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[
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0,
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[
0,
2.3378125,
2.7146485
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] | [
true,
true,
true
] | Au2ClW | Au2ClW | A2BC | [
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"Cl",
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] | [
0.5,
0.25,
0.25
] | [
79,
79,
17,
74
] | 4 | 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_4916887690599762137979383 | 4916887690599762137979383542910347452962474746894160223902363851516962233068932948012013971033026609130608607351313725230777373205374199943192146210290650 | 2025-04-16T16:10:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.729468 | [
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PO_4916061805323791602858377 | 4916061805323791602858377691928010293011759854053396370826296184868261530473062720354668559046598824065262563281986605456530050748675070040716168865798980 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.716038 | [
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PO_4916882356906725335280980 | 4916882356906725335280980215484973980864504744558516441396008381026734869075098462037055589906516153067960997596545801965801333253958934622086758066925597 | 2025-04-16T16:48:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.617194 | [
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PO_4917681795679491524547328 | 4917681795679491524547328068584357496200127820499418404147203909410342122654261960077631286476468229624212290078278068917336459130085677899192283078854994 | 2025-04-16T16:33:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.802315 | [
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PO_4917607727288651296145680 | 4917607727288651296145680962323627222666043275274750936106485526953322328897857750279038564689221117724128160295638751172635088010375292831465714929164947 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.402152 | [
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"H",
"Hg",
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0.2,
0.4,
0.4
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80,
80,
80,
80,
52,
52,
52,
52,
1,
1
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005942633_2_116__id_307298",
"alexandria_3d__file_alex_go_aad_056__id_agm005942633__trajectory_0__frame_0"
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PO_4917907123621779295675264 | 491790712362177929567526428901904268704947073440699517772343357254065443255510712687324323335258564034713951314624348868140943356697379643694882642238156 | 2025-04-16T18:35:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.780855 | [
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[
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[
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] | false | null | null | null | null | null | 0.004655 | 0.001431 | null | CO_9766842323156587659508911 | 9766842323156587659508911356262435941339513759081621836536095153306842491851061075509001387221946940619300254184611366424723472415547162064441469120264930 | 9827454272757482312033983964112893985680959796295592838009935206455643332159651172493056660090219551627673689295574252775913760487754987171662775988127833 | [
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[
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[
... | [
true,
true,
true
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"Ag",
"Au",
"Hg",
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0.125,
0.25,
0.125,
0.5
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69,
69,
69,
69,
47,
80,
79,
79
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004799394_2_2__id_75573"
] | 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_4916729976059223321911806 | 4916729976059223321911806417215552382728437733435482920529255791343838556766904620774346713375280200032937799842269724194301106519986946212049133769086615 | 2025-04-16T19:56:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -80.629707 | [
[
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[
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[
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[
0,
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[
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[
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true,
true,
true
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0.75,
0.25
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5,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6,
6
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm006149099_2_100__id_548184"
] | 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_4917142783166070913612581 | 491714278316607091361258130817748929191001374023392614570041159350988358932465663356121864813930949572432862589267524829693811543096841085362951531429568 | 2025-04-16T16:55:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.181243 | [
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[
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[
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[
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[
0.06107449,
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[
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[
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0.005292776189535071
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] | false | null | null | null | null | null | 0.171102 | 0.131743 | null | CO_1073228383383242497571159 | 10732283833832424975711593525408533318522710035246895016269399386375822047038706334459779636101979533521668707109828469565592793104371073224000724514607365 | 8093118837007782377599825817832882628518469312263334244710812976245659666814296445635640898040083055282650153648845087083677580756570424835539179981290291 | [
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[
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[
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[
3.3470910592606... | [
true,
true,
true
] | Cd2Hg2Y | Cd2Hg2Y | A2B2C | [
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] | [
0.4,
0.4,
0.2
] | [
39,
48,
48,
80,
80
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005921948_2_14__id_218168"
] | 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_4917982165427745601174134 | 4917982165427745601174134879878600884965104251740479873993053341145098939916331995578790170656558106130837202701723656533375251529266030036104876308551338 | 2025-04-16T18:52:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.35579 | [
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[
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[
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[
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[
0,
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[
0,
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]
] | false | null | null | null | null | null | 1.081637 | 0.679867 | null | CO_9685445065635037969275878 | 9685445065635037969275878705940622625713887440762966958558229422250848312325742095662265353123165566147451061301720159240641203685660420499100229157350124 | 7196427593856751317525476041967265769453470021164253693282237214023829212840291030477798037438737644007308911536453477344860527656913016996204452781447433 | [
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[
0,
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[
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[
0,
7.445017975067137,
0.149888491199595
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[
0,
1.466100113162088,
1... | [
true,
true,
true
] | H3Ru2Se2 | H3Ru2Se2 | A3B2C2 | [
"H",
"Ru",
"Se"
] | [
0.42857142857142855,
0.2857142857142857,
0.2857142857142857
] | [
1,
1,
1,
44,
44,
34,
34
] | 7 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006265439_2_60__id_505459"
] | 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_4916357532890638658551306 | 4916357532890638658551306910844199810612425937135379870182682578558819703233200410924982193947743413386338132698634952303425580442603643509191684036008622 | 2025-04-16T16:09:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.507195 | [
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0,
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[
0,
0,
0.04177234
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[
0,
0,
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0
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[
0,
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0
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[
0,
0,
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]
] | false | null | null | null | null | null | 0.119917 | 0.079945 | null | CO_5975603470712556533029670 | 597560347071255653302967009859915501081259068019991470519424802843680287298240407971123411874760488745102632517793366757929645698881689999987408183073221 | 3257188779380313077791812843306426520922766723044390170540227846002117925341421085580709605365305888731866867501890426826563045081038067951156264830222318 | [
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[
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0
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[
0,
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8.22744882
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] | [
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[
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3.0477878238581244
],
[
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1.9518611697593058,
5.075577104335331
]
] | [
true,
true,
true
] | BaCrZr | BaCrZr | ABC | [
"Ba",
"Cr",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
56,
24,
40
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003982679_2_8__id_455008"
] | 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_4917144488673890680089022 | 4917144488673890680089022399832388032170883075433371922805968559236272944055472682025106146078772263692717877092629059777796659862012868318632531123476533 | 2025-04-16T16:04:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.076493 | [
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[
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[
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[
0,
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[
0,
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... | [
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],
[
0,
0.000004459807930808623,
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]
] | false | null | null | null | null | null | 0.003495 | 0.001554 | null | CO_2405488356773791631199051 | 2405488356773791631199051124310713146589839955886191058693751267774975644477036551266092690109130888178007589901533765565036342238635586342468833736131551 | 2152543630377195968134641455832984452439483133260648647102125023022964120799424013940619728848933905642370693097182820831658574661650743301505447422457908 | [
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[
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[
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] | [
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[
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1.114797235985146,
7.648944056165901
],
[
0,
5.317591624093149,
3... | [
true,
true,
true
] | Ho6In2Ir | Ho6In2Ir | A6B2C | [
"Ho",
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] | [
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
] | [
67,
67,
67,
67,
67,
67,
49,
49,
77
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005735070_0_0__id_222835"
] | 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_4917386628885754498996188 | 4917386628885754498996188432028502556636053569149367253696543903433146041933946179273799415299246587687349807502534709901412870825501431650737721321951502 | 2025-04-16T16:08:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.763473 | [
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[
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0,
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[
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0,
3.62577815
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] | [
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[
0,
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0
],
[
0,
0,
-0.09387284223065354
]
] | false | null | null | null | null | null | 3.625778 | 2.417185 | null | CO_6796165054052714632471558 | 6796165054052714632471558487051689458626985175045978010254820972526172298917803455346298903926331665168879987840911864966836497185169605200877162207160554 | 7883327175731852497797725873170030385467749530547196832757910601565737201468953775207900545377899361468611936538936090335204597357761166540543481831365160 | [
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[
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0
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[
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] | [
[
1.0197005340888836e-16,
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[
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5.7712432642703
],
[
1.7350561373505613,
1.7350561373505613,
0.7965184996895242
]
] | [
true,
true,
true
] | GdOsPm | GdOsPm | ABC | [
"Gd",
"Os",
"Pm"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
64,
76,
61
] | 3 | 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_4917961069126000774479334 | 4917961069126000774479334401672141149711660427936218516016661178100794031040823204415881953982385402884448841185154722119007359163791906919662978412326993 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.694282 | [
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[
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[
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] | [
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[
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PO_4917427772204699392992310 | 4917427772204699392992310928281694699681467276216685683583312463328134400242718811279554207475809112164630697996236023181897328211378005507247421336163278 | 2025-04-16T17:18:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.283472 | [
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PO_4916100194476916342336624 | 4916100194476916342336624819175896796159958311257890624936498599642432976910599219102055350484756481018906308629798153414015377788029621908802695874830116 | 2025-04-16T20:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.742972 | [
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PO_4917614120755403444029119 | 4917614120755403444029119816923691276610546783733134065870615952863012352492708092604114799208225298655831912028339790648677097161083250720561181269620603 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.838004 | [
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PO_4917835917903926987876631 | 4917835917903926987876631902882090816201025113507876917933443372663191421525662598564351441675385604026146956708474177383247770672813122778505684241025012 | 2025-04-16T16:31:33 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -92.248866 | [
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PO_4917247387179942700447284 | 4917247387179942700447284533016835104712920769969710717860161324903550447790658319963354568670657015571875535214356661544720510463458748075336798164116713 | 2025-04-16T18:44:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.355497 | [
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PO_4917127513980505038617716 | 4917127513980505038617716518532835358452421339680062927045367743368260547741171801203996919821127128824069198988073374573246971895875717833089243209897648 | 2025-04-16T21:44:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.965827 | [
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PO_4916500020750047238517268 | 4916500020750047238517268326928454872068387726813296075911153576855001837765586001199363201315887189020535030895655169310518922892049710632981339968207911 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.361499 | [
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PO_4916453745620157809361324 | 4916453745620157809361324326015016003497578524094037268221789677031790669751893869084607040112538955450998357038677726740155249778909491715685801078268020 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -6.677824 | [
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PO_4917019128996440679917419 | 491701912899644067991741931538583799029171602622252464157207092704312595666358107956907075986441292441330198827785897817910419615189624402654474059881472 | 2025-04-16T17:17:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.080456 | [
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PO_4916054714628750628327438 | 4916054714628750628327438335038412885947488741713317944922396878339094711752924007990351395513425156171113605494270167198632375604107884235818014951435731 | 2025-04-16T16:03:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.947814 | [
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PO_4917210086742406597534754 | 4917210086742406597534754818641489139872656051075143223978855612849322442990086813755183082604131062991366526451525837605148000123010121361256666407610291 | 2025-04-16T18:31:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.419695 | [
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PO_4917751221520298031551634 | 4917751221520298031551634496368263469244396499667442653833112219736868186149158448821976714237621242001907400503190662988621189504375818655342994891107670 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.049566 | [
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PO_4916557829382880187464772 | 491655782938288018746477277418802248700491843756486381251887211856781073718272297769886591278401005061162455653912555181120874615898573836111897422216701 | 2025-04-16T17:57:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -80.090284 | [
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PO_4916639932594689827792750 | 4916639932594689827792750652107472595323913112567666222160690292105408148995831047698691678403262638650144090419177964766120163593958501291225765055584675 | 2025-04-16T18:43:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -71.208352 | [
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1,
1
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PO_4916603705694395582308012 | 4916603705694395582308012147037049421282768710306279711440349282656793226835955054319725229937040249107121077816344509304888609655785895718092610269727418 | 2025-04-16T18:14:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.062298 | [
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45,
50
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PO_4917986191818234607405877 | 4917986191818234607405877880935342297503703044524096379242629504614844010523424450638358740479845063672410985490611840829726527728035499514799558099676206 | 2025-04-16T17:10:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.354597 | [
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true,
true
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1,
1,
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"sAlex__agm003695807_0_0__id_111860"
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PO_4917373255589206971504753 | 4917373255589206971504753266225842150197623884655770323799718521954124336597110252539596311503653027565494062498943826046288323367419534739533365529839527 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.223089 | [
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[
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true,
true
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0.2,
0.7,
0.1
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1,
1,
1,
1,
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31,
31,
73
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1,
1,
1
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"sAlex__agm006200982_2_55__id_540206"
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PO_4916572652259167663314353 | 4916572652259167663314353517005535963665565707161301625320868938423261363004587197278181465043484576337576389883707614582333460862252138275899202981958561 | 2025-04-16T18:21:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.715945 | [
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true,
true
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0.25,
0.25,
0.5
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47,
29,
26,
26
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1,
1,
1
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PO_4916628862739056634558341 | 4916628862739056634558341510031979252930421438535815497612217580472453142523262349286482453197035551914128373742685962147800908718642862580451871042148263 | 2025-04-16T18:46:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -372.56807 | [
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[
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] | false | null | null | null | null | null | 0.603863 | 0.362318 | null | CO_3108041416914294767676173 | 3108041416914294767676173694242978602255923350558048293791498996646254625853818261666141012793484986357546061654784761866426090878349015644714257514105098 | 2642762533206509087289221978209796735373650197192168907262803415431976168323829062831913052023972342869252248921891356625317068645379859506131810904231275 | [
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true,
true
] | P20Pm12S48 | P5Pm3S12 | A12B5C3 | [
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16,
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16,
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... | 80 | 3 | 3 | [
1,
1,
1
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PO_4916945558814784249407418 | 4916945558814784249407418044237191240066358992918685953161453642623306021420467921864708037055630107626883274741674688519464196043071402947092344736438618 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.517177 | [
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[
4.0... | [
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true,
true
] | H12Mn2Ru3Tb | H12Mn2Ru3Tb | A12B3C2D | [
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44,
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44
] | 18 | 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_4916200389065682795823111 | 4916200389065682795823111388550959908106812110049670511500050021851892806823899920256934390717258010807443285644611318940869058393359284950702650114779911 | 2025-04-16T18:54:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -4.269285 | [
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[
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] | false | null | null | null | null | null | 0.052536 | 0.044837 | null | CO_3474280587739590856854789 | 3474280587739590856854789408628869796493303168606836022447047548439919910003083724438496202729795991391927684235926143029579311647053801632687023108670810 | 13061524658741837552246132451880608950133931830620001591948384630096632216124905465104305725369944859837012456279499876196776641692807370206729503135425157 | [
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] | [
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true,
true
] | Ac2BaSr | Ac2BaSr | A2BC | [
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] | [
0.5,
0.25,
0.25
] | [
56,
38,
89,
89
] | 4 | 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_4916046416668960363023193 | 491604641666896036302319358163603217454597827978275987971561646985219963096406958518331613561076610175074885666141069957221787317500393865916258561139897 | 2025-04-16T20:40:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.461104 | [
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[
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[
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[
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[
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[
0,
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[
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[
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[
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[
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... | [
true,
true,
true
] | La2MgNi4Si3 | La2MgNi4Si3 | A4B3C2D | [
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0.1,
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0.3
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57,
12,
14,
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14,
28,
28,
28,
28
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1,
1,
1
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"sAlex__agm004521107_0_0__id_4824",
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PO_4916303712866364585527483 | 491630371286636458552748383972663700652073474163819142001456733790472987277510942329634859959536069104814512483328973286922964427015810929117721927521124 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.429076 | [
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[
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[
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[
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true,
true
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"Y"
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0.2857142857142857,
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0.2857142857142857,
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39,
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68,
68,
69,
69
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1,
1,
1
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"sAlex__agm004548261_1_41__id_90222"
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PO_4916434240521325014468727 | 491643424052132501446872722469184984950935571910444075621147833872011754475294194698000022741016901061415721344702131022283214100002338049369457466934989 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.317441 | [
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_6423094592386240401373625 | 6423094592386240401373625278347601629344828476101937699952719521522829816225077985413601664853390463646644324848549414344979691557944500192711151822585639 | 11934002657060224511713802257251659943771396191244705895493108767642490476002648683439644569980612827009058647247805953116002551722320545128519258596073251 | [
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[
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[
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[
0,
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0
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[
2.1248986399999996,
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] | [
true,
true,
true
] | PbSbSc2 | PbSbSc2 | A2BC | [
"Pb",
"Sb",
"Sc"
] | [
0.25,
0.25,
0.5
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82,
51,
21,
21
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003913304_0_0__id_461326",
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"alexandria_3d__file_alex_go_aag_061__id_agm003913304__trajectory_2__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_4916917914799049762628099 | 49169179147990497626280998399024957216077192942617940358860366616447817964389830627333996314977657519486962408099073869969534328914240280887294823725167 | 2025-04-16T17:17:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.761612 | [
[
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[
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0.0702898,
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[
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[
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[
0.03399017,
-0.02437... | [
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[
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0.00019110104093712167,
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] | false | null | null | null | null | null | 0.26302 | 0.116626 | null | CO_6453769729774282085470923 | 6453769729774282085470923737785102172230009734555596045547101783012167383081869968150681990038194100861008989076094106530711612019948679274895015466370556 | 9583641363942780527675781051386824254486964449138594881740597628996210914082114988372751597564565496165576269710020690892322083477302759342020703956296981 | [
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[
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[
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[
5.... | [
true,
true,
true
] | Pm4ScSm7 | Pm4ScSm7 | A7B4C | [
"Pm",
"Sc",
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] | [
0.3333333333333333,
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21
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006057964_2_43__id_184837"
] | 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_4916892884230148435661177 | 4916892884230148435661177070471203339537391650698480362185487943179781309031645314650901541318563048291861671493221915322749060422067861135280528440164459 | 2025-04-16T16:49:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.969738 | [
[
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[
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[
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[
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0.1580332,
0.00067561
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[
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-0.15765... | [
[
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[
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[
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0.000009767780778242649,
0.043324904082884495
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] | false | null | null | null | null | null | 0.223644 | 0.127684 | null | CO_4281160822723941710939108 | 4281160822723941710939108703607626121895192412457226690085017355535936316529751214815880585517131581041912016519447668582404487744855183493011733469240807 | 7238687984979817711044370441379680210299680975632061024782766735951798431254712804246309973261594550510627858266639345865065938642784146988160748654453996 | [
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[
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0.0034986
],
[
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] | [
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[
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],
[
6.257393869587012,
2.511972927696276,
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... | [
true,
true,
true
] | GaPd4Pu2 | GaPd4Pu2 | A4B2C | [
"Ga",
"Pd",
"Pu"
] | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
94,
94,
31,
46,
46,
46,
46
] | 7 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003445710_2_36__id_123521"
] | 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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