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PO_1001189257633257124140367 | 10011892576332571241403679613356128571533534189049445829523987237079397149286731622435076764237757254678915234072324455882235750741815081492718074241592997 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -2.927132 | [
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PO_1001148796553000303014656 | 10011487965530003030146569117960734816019586437406637489938541632489472603669794771705725738365635375131463853980288844782461781126133860322260226715613886 | 2025-04-16T16:26:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -65.247503 | [
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PO_1001178200815858058283651 | 10011782008158580582836518554023117278181592283718538564592141577732670889571741492151808409257267598826922955431078289766712085731512215316653472436522182 | 2025-04-16T17:48:04 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.208277 | [
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PO_1001126626047275417266343 | 10011266260472754172663439006155229907109828787252082313452098105181293720668051925625007231044118583719369157105716669754601799605782583775390160289541918 | 2025-04-16T20:19:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.791493 | [
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PO_1001172593272057933327640 | 10011725932720579333276400323536561918833329036889100228785821892663501171406535151578102039537494143906633940262086323464740255108804720028804817209860269 | 2025-04-16T18:14:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.163797 | [
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PO_1001193020515795161898822 | 10011930205157951618988229024652095256919618712620348694026632816878380547730807902912921670525695702659421025812228840609677611430907419838375634336363453 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.322151 | [
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PO_1001176695511144701813973 | 10011766955111447018139730196503469683530444768234140487218798894403093201113744323475458196614108641270001982036680901586662284980491890890238648484540988 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.872091 | [
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PO_1001118261012037070302537 | 10011182610120370703025374013059175789632005655504758611678693566646414088583645954489604861459040508396793755087337749718955469614451404341107275486242979 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -334.341857 | [
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PO_1001136662191265988175545 | 10011366621912659881755455087995204061040313283359524614311444882147752233925542201302227892586083608396868742218810209005426918206237330433086638745050879 | 2025-04-16T16:28:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.201205 | [
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PO_1001112810702009940493004 | 10011128107020099404930041422973497202957738099774687109701499144931082633145858527538191800391119434244084827654291832643290543724920517705495242793406191 | 2025-04-16T15:44:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.587473 | [
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PO_1001105378613718536427451 | 10011053786137185364274510980653489201957846744587139506150110313502033928282982407250155807571146234557343799088382000151758511985124447638656773594578693 | 2025-04-16T17:25:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.582501 | [
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PO_1001216198053697602709030 | 10012161980536976027090300952913110733446685986422745618356676662680188283437801172314424917194915383349893374402843741058136139330505586247894161028361077 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.809384 | [
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PO_1001267417316205689128011 | 10012674173162056891280113258499050108840655367465353070404346971275625151395657959598160250835571745493840397267539003213099024555465939727230484537906244 | 2025-04-16T18:49:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.471758 | [
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PO_1001247473460049556969711 | 1001247473460049556969711077136523571582460627277652809796991343056316847530040732013918225588652570947748075886380685754086971267800964271303491435177290 | 2025-04-16T16:08:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.808065 | [
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PO_1001240710200420568962035 | 10012407102004205689620357121342140493284442131646588038757230725233954304642599273574645599365511654278124654951411535084843500112287711118867337887693874 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.743637 | [
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PO_1001224871025225907486787 | 10012248710252259074867877840406769664621034843021806823626649062086115174538145600159154286907686903751472047798162527575431458219638595318066755497559946 | 2025-04-16T18:44:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.177687 | [
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true
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1
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PO_1001273876644357816119904 | 10012738766443578161199040365190245666895152838569654531488575506303868044148282285721723866126535036056567383421210066733356661399775321921259101914353040 | 2025-04-16T17:56:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.629352 | [
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true
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65,
60,
60
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1
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PO_1001286299963129976599368 | 10012862999631299765993681033559098480628876235763749950715373887822596046127949580128533483960736345678934607359936711667058487772178291687855110140222433 | 2025-04-16T17:32:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -73.654972 | [
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] | false | null | null | null | null | null | 0.031639 | 0.019883 | null | CO_1326233194474279855677184 | 13262331944742798556771847295520649380809139637916743057068624231020312630477903206640899030089051915684609389629729795260494740325724112143285502891616547 | 6945062755446750280701665801365564672900979456862230721776306276605985466518667542251163136424315353837613532185020389666289555652194352842210799203945094 | [
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1.... | [
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true,
true
] | K2N6P2Tc | K2N6P2Tc | A6B2C2D | [
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7
] | 11 | 4 | 3 | [
1,
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PO_1001236015318131634676983 | 10012360153181316346769831416465897880456685210023298287697971964168511084822626067079772349770065126717032721998620082413414369540998727136352912213264066 | 2025-04-16T20:04:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -71.363801 | [
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] | false | null | null | null | null | null | 0.532936 | 0.364613 | null | CO_4226407274222996528691973 | 4226407274222996528691973958150175811466674510773663041827641242101869186047697650144729096062240584203473646902478468537927692729369535482382598486942628 | 12985813107685607011801800085522453593114845192231492145313617258406042904990498040544947995267026439589428448139417200244462795895508826291553920753243871 | [
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true
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79,
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] | 20 | 4 | 3 | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001283681217357966714450 | 10012836812173579667144502890241221251919792682417586688554393648163535685112962611852424418948866219142425533633501090031322736177369805005067971874197641 | 2025-04-16T18:30:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.26842 | [
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] | false | null | null | null | null | null | 0.006838 | 0.004283 | null | CO_5771300641452599436306282 | 5771300641452599436306282745156383648410286107636481039896001788960344433999523143160926074911594040076306349221691710288027361247395778400422123379360977 | 5917248509504512429232979223620831541037169474967817266458511197321261379522146340029636267397643307348501595293843796539678996276753947299157549907462288 | [
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PO_1001284190837587178510933 | 10012841908375871785109332114645022699568386016380716309095066445295399959410981220933736987141767240484106742205181108105450763580927738376157461265542123 | 2025-04-16T18:44:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.371673 | [
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PO_1001202742306365644999694 | 10012027423063656449996946639701882875570495412492961037483223280163028389550243281049032089646237966534335917094631782570211025805858587160254407255488723 | 2025-04-16T15:23:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.091834 | [
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PO_1001278443580225527270891 | 10012784435802255272708918913349619384383685761834951103592684026665511448086589022758672620769289701073769783804712276482108245488246565888714674209221231 | 2025-04-16T16:25:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.770289 | [
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PO_1001220096272077943431578 | 10012200962720779434315786722907947812432156718399793588244149051057241426346521107021440723650506704501496583567936994368602905118672387422849325883467957 | 2025-04-16T16:29:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.529383 | [
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[
3.209699960109999,
3.20... | [
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true,
true
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0.5,
0.1,
0.4
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23,
23,
23,
23,
77,
77,
77,
77,
77,
44
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1,
1,
1
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PO_1001378626722687291949939 | 10013786267226872919499399393912734902489325436275985401746102575934778825327047781449531818894674508575754080777183118786026004711186820631309573019643464 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -80.13383 | [
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true,
true
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0.6,
0.1,
0.2
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22,
25,
23,
23,
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8,
8,
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1,
1,
1
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PO_1001368233255444115764180 | 10013682332554441157641805787942814485171188284194096047930718097109011616506771978938096678947442226714564934313342272149954872904462636311200148217940098 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -3.273487 | [
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true
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50,
80,
80,
51
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1
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PO_1001384729691899282812263 | 10013847296918992828122630922528781261916110686555581772918242264525363690150206380950728635363775204440888250328428356444373128738889243091496931965696522 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -66.140238 | [
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[
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true
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0.5,
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40,
40,
22,
22,
22,
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26,
26
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PO_1001315595461121548434047 | 10013155954611215484340475424363826523106024533839052566597697329997737971636614502473556648964607193083206666657967699370681129019846265055113589996053904 | 2025-04-16T17:02:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.193203 | [
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[
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2.014069937500... | [
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true,
true
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0.2,
0.2,
0.4,
0.2
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93,
15,
15,
77,
44
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1
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PO_1001385868576552093191860 | 1001385868576552093191860499562084606926181177898168328815637910450944131952485701602362986015995636334933479223679262080765710845213235310918154972196071 | 2025-04-16T20:19:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.0182 | [
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] | [
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true,
true
] | BrMoTc2 | BrMoTc2 | A2BC | [
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0.25,
0.5
] | [
42,
43,
43,
35
] | 4 | 3 | 3 | [
1,
1,
1
] | [
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PO_1001321381337075191312475 | 10013213813370751913124758669404863421374536096398274799502751397109539384682633467948830396927405746883127262625624953312957137029451281975821708266679384 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -84.444353 | [
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[
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1.083664513237... | [
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true,
true
] | Pm14PrPu | Pm14PrPu | A14BC | [
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94
] | 16 | 3 | 3 | [
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] | [
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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_1001301084877675213174110 | 10013010848776752131741102058796034478181650841970716455379740148401475796293444288582879972032578484351868773614392211564610079193360181663355859754626434 | 2025-04-16T16:49:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.591747 | [
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[
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] | false | null | null | null | null | null | 0.587596 | 0.298402 | null | CO_3347361464226166750891312 | 3347361464226166750891312703691014151228057792048511368479213171756651454475102754262268570199594405569659426930488612868281961017028190187819667169734101 | 5049990229572079533482311198974355157135122265650568124991200215972110926492647286357107921493391693893392705775720779399400118228049552636867259474033537 | [
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... | [
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true,
true
] | Au4Ce2Te6 | Au2CeTe3 | A3B2C | [
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] | [
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0.16666666666666666,
0.5
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58,
52,
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52,
52,
52,
52,
79,
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79,
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] | 12 | 3 | 3 | [
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PO_1001333770560271012012411 | 10013337705602710120124113595468801435850047175132459757700447425241990653265293760068741240535525416322006646766322263107176356025193593161278553647947548 | 2025-04-16T18:43:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -4.97748 | [
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19,
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PO_1001302292129506863861493 | 10013022921295068638614936150295299959736619061496569572620403405463825811780586175970347355458121376693047722451317235501942926358073122784048953739234264 | 2025-04-16T18:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.412382 | [
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true,
true
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71,
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PO_1001328125993957211562172 | 10013281259939572115621720068176193309949046917533321406061713499208202787516433005887449214956074346283634708596585060522550147611378104308864145023199730 | 2025-04-16T20:04:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.401943 | [
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PO_1001302992357608040647468 | 10013029923576080406474685829944309072801902821323928933956196538410077227206303780657352422252456314308423586726329534927801858028066819053713649096515438 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -100.45461 | [
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true,
true
] | Ir2Os6V2 | IrOs3V | A3BC | [
"Ir",
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0.2,
0.6,
0.2
] | [
23,
23,
77,
77,
76,
76,
76,
76,
76,
76
] | 10 | 3 | 3 | [
1,
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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_1001365095079989617428607 | 10013650950799896174286077475385817636997737598507082922553539134518243104872827713081631074034803003196196690907572301928789755305567609805036414353920743 | 2025-04-16T16:30:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.410905 | [
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[
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1.0907545... | [
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true,
true
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1,
1,
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] | 14 | 3 | 3 | [
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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_1001383040682018765258125 | 10013830406820187652581251214974089690576127575114580980649925029533970680908660143788853314089819021361770138509660098163715130950730257508498015382835036 | 2025-04-16T20:47:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -126.124577 | [
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[... | [
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[
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[
8.63034720036... | [
true,
true,
true
] | Au4Br12Pm12 | AuBr3Pm3 | A3B3C | [
"Au",
"Br",
"Pm"
] | [
0.14285714285714285,
0.42857142857142855,
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79,
35,
35,
35,
35,
35,
35,
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35,
35,
35,
35
] | 28 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005916863_2_6__id_216742"
] | 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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