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PO_1003002517300575891210787 | 10030025173005758912107872808878897628175819582791929058208857217737780666520066574236660864379380363612722131437183864491848726980569746528865709631573901 | 2025-04-16T17:29:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.129886 | [
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PO_1003181073041256058414593 | 10031810730412560584145930720895478314335385841931210680227031495111632060847185234712684296872753434246303518161372267049483692132674901105862409040697388 | 2025-04-16T16:29:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.358765 | [
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[
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PO_1003168840105252618452074 | 10031688401052526184520743059874538333732242276573519436594659013941468510222699905502158054292508215438400975770209701102374188199819693175855269896939465 | 2025-04-16T16:07:10 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.39057 | [
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PO_1003178674742150907168915 | 10031786747421509071689154242779148000961083442427944984902785316168785332479234251131806124263608466690201530983705802653096812395466134309754870353725612 | 2025-04-16T15:42:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.580836 | [
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[
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PO_1003130873153088835677697 | 10031308731530888356776973247795663754313576337306572530585725413332910354617704430567136420859501242811256414659795034959545087204303281479303004945163967 | 2025-04-16T18:49:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.714273 | [
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[
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PO_1003103994303081319548107 | 10031039943030813195481072153488360254208907830428255512036446935214206299577470615830390534576023877037326429573456267493915923205399167906103912467884100 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.218924 | [
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[
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[
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true
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81,
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81,
81,
30
] | 12 | 3 | 3 | [
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PO_1003163734464476144943776 | 10031637344644761449437769525677133183044980951721608880592943002922853073265699423324529819379289441442031853790201677073102678673505191259619784275027188 | 2025-04-16T20:10:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.723 | [
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] | false | null | null | null | null | null | 0.002107 | 0.001053 | null | CO_2751766662510229751103361 | 2751766662510229751103361764913859091829675798027823790409580862685513491318549372286041883789804469914079074108673377397649701486407643887981737212359341 | 5952638634062883358744285161129821274470653317542939008483637951067221889324741584082169691464897017654725875466926369843239863629087154130488988680892131 | [
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] | [
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17
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PO_1003123138271639800470253 | 10031231382716398004702537941882388893823380125521252716607904123655345015169504770436123453879762324350744766347055947210188529496997723403739846259147932 | 2025-04-16T16:04:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.61997 | [
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[
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true,
true
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0.3333333333333333,
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83,
79,
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1,
1
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PO_1003156779472731890777642 | 10031567794727318907776425809349026374318308047027832844349700480301721119700877578746668807850085408394483093952988801666064352341516422161958529450933743 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.199664 | [
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64,
64,
27
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PO_1003191070477901379105039 | 10031910704779013791050397914500040449007820131144738357415884586316149976071706840520949316724580087496073403601216902415449640442353297551064809403559915 | 2025-04-16T16:08:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -585.056797 | [
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true
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PO_1003197940568331560894467 | 10031979405683315608944671684616193643777844025327900496130427513500733274570339556643780419120375929080833666065744386276556153807471158796345784398917658 | 2025-04-16T17:23:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.323164 | [
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[
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true
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1,
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PO_1003187119625612144291752 | 10031871196256121442917525306556136087149043423339690235138655242268530288517631222186419042935698024505815307813185629221293378147900977177895611972410006 | 2025-04-16T16:30:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.0735 | [
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[
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] | [
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true,
true
] | CuLaY2 | CuLaY2 | A2BC | [
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0.25,
0.25,
0.5
] | [
29,
57,
39,
39
] | 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_1003139944126715297336039 | 10031399441267152973360392236142341166701635611644606894759300712197728026758182409413899815773261595630663606891353082714329331184498414143943220581795096 | 2025-04-16T21:35:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.445016 | [
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] | false | null | null | null | null | null | 0.625478 | 0.505352 | null | CO_5647225078677101054810989 | 5647225078677101054810989646875591823388651114063395030531316697541617602354274687131551415646433351043199372359235554829206096769312205278528110246803689 | 12092314848532289867150422753377281262458153735038083048540996926668333712752175305353487219873542849016684782379702289316629912717883647672417617614569671 | [
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] | [
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] | [
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true,
true
] | AsCr2Pb | AsCr2Pb | A2BC | [
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] | [
0.25,
0.5,
0.25
] | [
33,
24,
24,
82
] | 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_1003181035397787835778818 | 10031810353977878357788189632317544509177317924196908561928948417581375302076158882162200401601464875304454928140249112934882932857956980043679398002482281 | 2025-04-16T16:48:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.441186 | [
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[
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] | false | null | null | null | null | null | 1.179284 | 0.6799 | null | CO_1188601525039644755506584 | 11886015250396447555065846802538549523801423870802280115596532280524131179820906353718436130154773560792178525179232217036061334461836594259050618762527930 | 8949863256286037645966041198115465349002954501291376056647949550773579456987148347389260890200307718552168617181733429470567814554031046517668896086817569 | [
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... | [
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true
] | H6B2Cl | B2ClH6 | A6B2C | [
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17
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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_1003140131950646692405233 | 10031401319506466924052336748758650668047111123900210841417339232725276047860332144561573519779494572860896420722088946579311517549568635895903976909119141 | 2025-04-16T18:57:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -76.970337 | [
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[
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[
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] | false | null | null | null | null | null | 1.557075 | 0.410769 | null | CO_5778929687342784578370663 | 5778929687342784578370663171899143763563663134368283761364035531722377612767329002124818072843021092975745092217194426271530892448330655746596591040650151 | 1381684934219572011104377110907141883658562079243304686549699693071952357788850992451873053419854766930225338228585171735451375562464283671762135225162643 | [
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[
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true,
true
] | Li2O6PuV | Li2O6PuV | A6B2CD | [
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0.6,
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PO_1003168305435250605923226 | 10031683054352506059232267099285848775870127862085740614621833549115434265742124182834778251088942294671367802089268456500703599143423475836174903288444039 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.370515 | [
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PO_1003176320214817663268557 | 10031763202148176632685571469833338530599678084094246080181428621689902940116822050330506625978663421087104645756179765773535465964350636808515141476396326 | 2025-04-16T16:50:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.896066 | [
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PO_1003176130694254822325694 | 10031761306942548223256942302238117945011662793445367809515212929026918760529875680926577365739914546276632065004314105740171190387053510160417469722589676 | 2025-04-16T16:24:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.736683 | [
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PO_1003164610429147658827619 | 10031646104291476588276193815128753779130648615976051538437968655820442739266473968163408037724265588588679108340629600797378166191277534136701713783525676 | 2025-04-16T16:20:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.682198 | [
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PO_1003188896219237129642845 | 10031888962192371296428457449365469769612645915364129379963293336931538386991714239168273271773243733642061036035446403324516792528863032633284723478306391 | 2025-04-16T17:18:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.550357 | [
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PO_1003197747166463804105547 | 10031977471664638041055474685009469294610324548076500816329984850821101481208420600645128838188566068595841042569289143033721706329122690978894749861366596 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -64.603776 | [
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PO_1003145707631314489475204 | 10031457076313144894752041994392490395755620271289183917854265706800211824279654083233502220375457547644840745587664043824764134351912872119065430403106594 | 2025-04-16T18:09:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -66.299084 | [
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] | Cr2GePd8 | Cr2GePd8 | A8B2C | [
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PO_1003183145182339370077095 | 10031831451823393700770954101763520795708125903104907758966859613803999488630301330406242869322815515366883653252602411095230495103525067332851397414681297 | 2025-04-16T18:11:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.433855 | [
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PO_1003196315611919953062502 | 10031963156119199530625026098374227076902115656487609220770700342028610283648966667279251373905293031796589783041299164549511018184635780112385042245292382 | 2025-04-16T16:30:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -94.328742 | [
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PO_1003154575427089327335680 | 10031545754270893273356806399380866667590146452582993526002643243291653484165032849105180917410108042310123320487342170040361018442428912016249556434945502 | 2025-04-16T16:51:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.193113 | [
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PO_1003197245841421210480805 | 10031972458414212104808058612624008915620321150981344822164354732574299801370508556542769767541323813931459255296271252231191869599222662007795653434706744 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.978231 | [
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PO_1003206577722369913388279 | 1003206577722369913388279844782243153145776711213708279857883280227019561184536951917641789191954319707394255219683970004989322753581488136089938099457567 | 2025-04-16T18:08:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.430052 | [
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PO_1003224964343832455694909 | 10032249643438324556949095022923067358281016768857346221670600097885515105437287236867698998364996104970352888901321499669753502528315355053749920429605950 | 2025-04-16T16:52:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.362014 | [
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PO_1003219013590812823107107 | 10032190135908128231071074111562430816698667807609615532450722263055095608472491487417228754103839878666615333242067439835886280674141029766088001671577047 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.392585 | [
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PO_1003280617707350257312412 | 10032806177073502573124127794417920491577912736878328016333223453543311568000260620257856022270556191331018961388876861026806837663991476831918627022791494 | 2025-04-16T18:57:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -96.974756 | [
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PO_1003252493212511708571355 | 10032524932125117085713557500377181413825699208540147512177014081621711137463396418225207617526611468443326269874439374222076277418788530425288788750497318 | 2025-04-16T19:57:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.275305 | [
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PO_1003219157888408697703343 | 10032191578884086977033431418956239819910243814468852378777652956731018013400151729535484754100880688108097950375150618151050324103884323651107249485870687 | 2025-04-16T20:21:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -78.881695 | [
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PO_1003208286120451360869441 | 10032082861204513608694410252808972575759474164919947899437259818632721715033301886722687871344515312333056681883716066039748136479093621888070658387430807 | 2025-04-16T16:28:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.68916 | [
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PO_1003207366059304006243047 | 10032073660593040062430479775292178471155795310798970235966305853802912787382804719039172311924965087217879935813824965458306595893184000355562781290628359 | 2025-04-16T17:32:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.316968 | [
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PO_1003250853428600902178115 | 10032508534286009021781153932751035168142712265154566309665351803614593371774137215048094875562649532019605411893049630392046513832543977409922129911812056 | 2025-04-16T18:57:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.887479 | [
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PO_1003269803235336300680313 | 10032698032353363006803137266097462967797616034540074944099034833184861153406606110755675753157519330312583044541576178892235146279161452223800425983222149 | 2025-04-16T20:15:15 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.134717 | [
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PO_1003240904529253618743206 | 10032409045292536187432062718975208113437341054789683122853558657325141035745190113351366264185143910291004482041920930696218337951858182272750357675629590 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.546897 | [
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PO_1003263845891624262132278 | 10032638458916242621322785657264937524425418945856433316992242136623312762461661712320340904910743548288507413834993400259566277394029226547428671447720110 | 2025-04-16T17:45:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.990584 | [
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PO_1003246799138845431993409 | 10032467991388454319934094760556457236067140847422598945348628713537605279820584365874198200942705652536579842132270159013375358375956735489020742263362987 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.744365 | [
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PO_1003275092011926275845718 | 10032750920119262758457185636555554261241160365707390369616542994933164202323009266505929644253915860461381903994641617079383604083392094247099217479598281 | 2025-04-16T17:18:18 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -81.880148 | [
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PO_1003294860195648818465003 | 10032948601956488184650033400910826933067206081338544883799141967530320431530573434417260452770589231630974732767597081097208388273849940334399829227026564 | 2025-04-16T18:21:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.527212 | [
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PO_1003289493074052758703073 | 10032894930740527587030732362054398212757703145986405955119378926848940539171100134052294063082167643602543488192804233993575371823414823425626687161236338 | 2025-04-16T20:49:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.527763 | [
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PO_1003274247686413177153371 | 10032742476864131771533719907440240686240675734022805964451626492798323097117419117820401575357298171042205642795805488355774407632768348603586986084310436 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.90678 | [
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PO_1003241081227068082551022 | 10032410812270680825510229801241404790951832093284597184421617258675414174068577810265193207075819717052406325840785633821841372121951164558673029768430411 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.383245 | [
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PO_1003219871557517545266101 | 10032198715575175452661013271035326738168084840883161136270848537752302980880676562651069015216281393742080064502228586542585899112256475158610658150057172 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.766085 | [
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PO_1003211176734009390844536 | 10032111767340093908445362430905587189709606618018210657701863105197242097810697672674205480141872646529566768108954347744488576496853151815439199726207009 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.38873 | [
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PO_1003290060052316111293359 | 10032900600523161112933597222711732506628443208876552197281662237773807654521787150245612021432605442099346917950561606191838744842641622086351583440212476 | 2025-04-16T20:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.880665 | [
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PO_1003200796355889018486944 | 10032007963558890184869442360243031864839681303143615765870095321563658587337257337956845071716288936301224307506916644146756740542810106378068031895735162 | 2025-04-16T18:32:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.568182 | [
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PO_1003270563866324024954594 | 10032705638663240249545941926596218708726300569751031094076618062955934619395005137880139246455010302722879514905299017439159859473386838354578787819485162 | 2025-04-16T18:20:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -91.194148 | [
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PO_4910123642089232926084749 | 491012364208923292608474915247811375730962749601763270538459824833207966452465330702941394949674498562930740355012006142800301647798784748491996683118277 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -109.003918 | [
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PO_4901596534210744722688966 | 4901596534210744722688966732572220730734462363415527770195330084693039430906731723154548641131517475611752942630577389586859894654934069656118508862513072 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.934255 | [
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PO_4901803422774454899634223 | 4901803422774454899634223815256797651577326164376926615494307717068800569336641085455645196623997276797706612606409472081622384607393593958462906144821903 | 2025-04-16T16:05:18 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.375804 | [
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PO_4910388604701064831293030 | 4910388604701064831293030822298442328552192959128742033486521048613552715010830753727948750494635576716299529403559418798822656175128481403387979119641731 | 2025-04-16T16:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.566451 | [
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0.16666666666666666
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26,
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PO_4910558889975531302640441 | 4910558889975531302640441488395561468417710013100591181020633304214898647331419950550908149325868449011796418404511944935101953915936650082234557314644151 | 2025-04-16T18:59:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.625864 | [
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[
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true,
true
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"Ag",
"Cd",
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0.1,
0.3,
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37,
37,
48,
48,
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47,
50,
50,
50,
50
] | 10 | 4 | 3 | [
1,
1,
1
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PO_4901718458049180382348661 | 4901718458049180382348661755597804274515664415635577928947190635026968388996779976981394139950286164400713295091630451886299475810008087736053209572404168 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -60.083033 | [
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[
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[
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72,
72,
31,
31,
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28,
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1,
1,
1
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"sAlex__agm003712500_2_33__id_113512"
] | 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_4901660727317067821281496 | 4901660727317067821281496441534556745266768022163601729925484819935037475143950101970079201303424876451515719561464406842366371457996400935386346947463072 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.319897 | [
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[
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] | false | null | null | null | null | null | 0.018474 | 0.007803 | null | CO_2061191592633048709385162 | 2061191592633048709385162906948691510932021410972712006109015080333645225966379984040902949405631080979601483692687113896440648122889112250057948354293159 | 9536366022448466464194442797300217960218224474566927608920856291793533012547289282368336042487868142089609892635671969786897729764683926590799974190669551 | [
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[
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9
] | 15 | 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_4910354615865818642019604 | 4910354615865818642019604676531453492039954601591952521833816528976800752563561412596255252171739994790480411799552887771077038044270905100036545439847474 | 2025-04-16T18:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.738079 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.002424 | 0.001377 | null | CO_7918758033636309981429139 | 7918758033636309981429139323664155379207085718395516403229138524168824005883032002198686458657846763170388453825150750368106163391948085321282464722601980 | 10736509619413777365999283124783468445992440531331285447568400107782056638627205625464775096210742347200940073064133610041602813527548922016085760417759506 | [
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[
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[
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[
... | [
true,
true,
true
] | Ac2Ru2S2 | AcRuS | ABC | [
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"Ru",
"S"
] | [
0.3333333333333333,
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0.3333333333333333
] | [
44,
44,
89,
89,
16,
16
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001014216_0_0__id_175291"
] | 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_4901087388074149408708126 | 4901087388074149408708126999457313790383036373665071387365919061000990947359368330556777391883721171386539622752297705673084535606551270556690806549853408 | 2025-04-16T17:21:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.338207 | [
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[
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[
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[
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0.05173932296466076
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] | false | null | null | null | null | null | 1.238085 | 0.816945 | null | CO_8727768939555154677685801 | 8727768939555154677685801101923000310928380099410028630427046615159131737785339217457601036603437609633575005753140360316005359284654402634074488589193022 | 5123898442233728022425876737594240825641962892595158222127674422290742795815509730482692747026173055449464747029620504668808327333243463849589252918803928 | [
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[
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[
... | [
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true,
true
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68,
68,
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45,
45,
45,
45
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003623282_2_23__id_138506"
] | 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_4901003729259428513711904 | 4901003729259428513711904853367132297527461364804064840647921284747621832607543283895526859593387559227742705809092230451418896937477110867114595098011629 | 2025-04-16T17:52:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -110.112385 | [
[
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[
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[
0.38069758,
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[
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[
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[
0,
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]
] | false | null | null | null | null | null | 1.555032 | 0.525496 | null | CO_1027408558435187672115293 | 10274085584351876721152933945006597251767931034362894581267181189203275759878886423870406662928077809763852385120228583860771998519852831924146525937523636 | 1437020146924950781336073768231105064234367141580336132218318663284196378029252408659369402046645273079389258712951260714307822521459879262088280989955677 | [
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[
0,
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[
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] | [
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[
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[
1.7155367700319843,... | [
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true,
true
] | La2P14Ru2 | LaP7Ru | A7BC | [
"La",
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15,
15,
15,
15,
15,
15,
15,
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15,
44,
44
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm011727139_2_100__id_521930"
] | 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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