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PO_4913400290476269185521788 | 4913400290476269185521788967219167094990014454688164799146391045073016762912526766693545028132801100884980145684036616470976314011728579415585275211332488 | 2025-04-16T18:27:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.283395 | [
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PO_4913301550969167073469816 | 4913301550969167073469816352030150395296919939613195254066070958048886755801483286500267500177227351904611265149401795368841941116375237793367800511388958 | 2025-04-16T17:52:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.392718 | [
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PO_4913089405442147212503379 | 4913089405442147212503379825303639819034885859959698440378199788061707684879368432585590048188862635134349833421214865137740183108636534209108160468553572 | 2025-04-16T16:07:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -123.172083 | [
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PO_4913247522972075656523629 | 4913247522972075656523629159358358140656334313434567269899452958049684254859688073965691434455094188866356699364152572567604554699214501853258876399931476 | 2025-04-16T16:06:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.658998 | [
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PO_4913302741813020354641632 | 491330274181302035464163292800382503672333844341947938740866725770124527770640280874898844812307559664589797886702012249203950812159109996420260642620576 | 2025-04-16T21:14:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.751544 | [
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PO_4913816980344431596201797 | 4913816980344431596201797578969485110838717745451419250764624909370036650174031687977829185631293228401087690615702119531131221504115770778496903496619191 | 2025-04-16T17:18:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.475 | [
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PO_4913721080079910692180958 | 4913721080079910692180958269880593049940856595544723747864067682159196866833940666511309578218846912727372839904784792062421533522443469355727014779994299 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.276517 | [
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PO_4913443275368676937550664 | 4913443275368676937550664116163279182007053878615519134764799920045993144977736499379408922558576066076183814691702236027296420646104932139063934032483592 | 2025-04-16T17:32:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.351797 | [
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PO_4913353569930624274682793 | 4913353569930624274682793048364144317167037681325115550970725683373363996920426188181383628910910475378054673874859919693506721827578995112281340711398982 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -85.368901 | [
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PO_4913325544160359793728805 | 4913325544160359793728805699913505757767962433891033901972124102917085042546087187796857269622323163859003185977210469940999274554010278461940544575089230 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.998555 | [
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PO_4915600397739410643990030 | 4915600397739410643990030209518240420866425479569861833423024123074050536223950940715794951842053669486012944254182264034270202349960377064898005766743690 | 2025-04-16T18:42:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.301784 | [
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PO_4915579102257599181966112 | 4915579102257599181966112054053794292001821583337401941565946736348373954992986032072356083890712887375784238116430564218090487688385635398660299474808823 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.091756 | [
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PO_4915857751363552982435081 | 4915857751363552982435081557022292508146621907725612364821654748886211681791639806034093523815338953661691249886831024115252665116155185344791692675940200 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -88.085891 | [
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PO_4915687743539188647987023 | 4915687743539188647987023272818030403035194919196977757202399245449592722383726938079580839522211912866776621616430315630258137122598401915507171741247012 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.912547 | [
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PO_4915582186368475838245925 | 491558218636847583824592516308218225047829988215145613053593823382711858176841649517968060822612130964785636241030272207781040610532184894430084885688807 | 2025-04-16T20:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -78.947238 | [
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PO_4915674995481228726425526 | 4915674995481228726425526358778413890316138862534859952574891001295052540261612626915023800848611640128957043263607745282881193505508857766015797777388373 | 2025-04-16T15:14:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.257209 | [
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PO_4915141821925468895668714 | 4915141821925468895668714245528986788361668627234835473077518808174521100108418488224519504906258987600817534304959597692097850756823151474012244719627217 | 2025-04-16T16:51:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -298.545354 | [
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PO_4915430083660531374456079 | 4915430083660531374456079976398365778319297782412879226363094981569902765983231735498401551282357026016155258879884122278332437988734198406617062083386366 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.969661 | [
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PO_4915934000537529573785811 | 4915934000537529573785811105934995075208020646359721388944312135208960874637476916824535801501584101026974994314137406087853523516309584058800088704053303 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.470977 | [
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PO_4915489824004796504110024 | 4915489824004796504110024902987459281926767390304318591887832306661569135543057247718565020311766469666750337954105468687174222639102584746444035841796366 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.099305 | [
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PO_4915490514221285799052738 | 4915490514221285799052738362983921753905464204333795449971785597517993645453271463672914405674664977133075599021637564275386240236419936896301965827270222 | 2025-04-16T20:41:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.13738 | [
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PO_4915689007104067752786057 | 491568900710406775278605706962422245781992552996898454144351800076439709519993468798321736382304360510437929503917202910234677692295658240820784443328459 | 2025-04-16T17:09:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.39717 | [
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PO_4915453017143989678333959 | 491545301714398967833395929114844754084620125222839870605281728588161640609028497114094690435767591045834907125408483896504948995572810722998290587758992 | 2025-04-16T18:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.131617 | [
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PO_4915527838978053144616746 | 4915527838978053144616746761315511292551685242452485763218266300007616957725135568963142690875603383096419215068114584652615506529703882220074817939662258 | 2025-04-16T15:45:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.003405 | [
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PO_4915292712562291828923243 | 4915292712562291828923243501465210866811925213486357529434447557944473422640277143053632673964147924868033505561108645297993168130498910388420853431572464 | 2025-04-16T18:29:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.836236 | [
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PO_4915063797960611017694617 | 4915063797960611017694617473289626019609410019480921587385702691556237025354719317032488635012302331024917115275524721785750952580180117209992826770941308 | 2025-04-16T16:51:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.61843 | [
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PO_4915153396950716713843418 | 4915153396950716713843418544063036038631441895473489794430232561766234812855284597338812398051895805171224273967402737248991996433323193661036576540285956 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -78.835118 | [
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PO_4915784467868628075176176 | 491578446786862807517617696189398279242763316645358994945472562090023761835496370026912401981044483968279596601269476722390923591696273333917939493245198 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.352256 | [
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PO_4915061796231864761336834 | 4915061796231864761336834889290270539052428086251609228244440500540434800997389360089729562444237080139957636384300189794724924762855658218872195193286331 | 2025-04-16T16:47:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.217616 | [
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PO_4915496724124509226659441 | 4915496724124509226659441672340143024604400638646473257984548691728383739666090173019712247734527924695544253064012649322259811473611189721237855142774654 | 2025-04-16T20:04:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.215308 | [
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PO_4915984348940691637766656 | 4915984348940691637766656336658412378819065906771108871519034666745167298830578178169306303120927201966087169535654225911321975180545107150728661508160497 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.936162 | [
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PO_4915791836605129037086544 | 4915791836605129037086544154289235696956263197635049762867363559016183399165822429578067501175659779830175566344186547174680826398569803342163624168885503 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.406588 | [
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PO_4915840582962283803209472 | 4915840582962283803209472202642890249627697245930648000654194495574224684879406590128691810374814658631253281708217964919064240830723906730210162306238122 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.401298 | [
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PO_4915618077309682058232535 | 4915618077309682058232535645934147003204221126975262489315912551589245551166353753737513817319185388125172430566561587546198014877774619834199098904796212 | 2025-04-16T17:47:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -138.035254 | [
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"Th"
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0.4,
0.4,
0.2
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90,
90,
90,
90,
29,
29,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005827709_2_18__id_250575",
"alexandria_3d__file_alex_go_aad_031__id_agm005827709__trajectory_0__frame_7"
] | 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_4915514040463733145027501 | 4915514040463733145027501162911621078927810829949338494699007305985838694230811567150166349184193062176398184021326294042423810834284536414030381054820635 | 2025-04-16T18:59:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.36125 | [
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[
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[
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[
5.888334996848809,
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] | [
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true,
true
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0.25,
0.25,
0.5
] | [
59,
90,
90,
78
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005106183_2_9__id_350045"
] | 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_4915560915452654083257477 | 4915560915452654083257477374427421326892230340261544094616534317409477739358678314795422745644817710597163203369941494307688728794094133623777080267301583 | 2025-04-16T18:41:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -112.33153 | [
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[
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[
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[
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... | [
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true,
true
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"Pb"
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0.18181818181818182,
0.6363636363636364,
0.18181818181818182
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82,
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82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005572234_2_12__id_280321",
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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_4915231670026563248213190 | 4915231670026563248213190236089890774564862109475761571286493895024526702725035854576082243976208374114241697236347982433416806853423599355919946754316037 | 2025-04-16T17:44:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.026154 | [
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[
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[
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[
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[
0,
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] | false | null | null | null | null | null | 0.004381 | 0.001752 | null | CO_1090610424497330514208222 | 10906104244973305142082225142599963433313455118529081255248538921869402353577082428984661009593081753579759872696166444940392464610555813167346646004947423 | 4976219501663725426875451591729271485828396683207584568730208275319112535188818423907103914805321768307713230295497781055741153805522330484341249899906998 | [
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[
2.17097096,
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] | [
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[
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[
2.1709709625,
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2.63342185
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] | [
true,
true,
true
] | Ga2Ir2Sr | Ga2Ir2Sr | A2B2C | [
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"Ir",
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] | [
0.4,
0.4,
0.2
] | [
38,
77,
77,
31,
31
] | 5 | 3 | 3 | [
1,
1,
1
] | [
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"alexandria_3d__file_alex_go_aag_022__id_agm002922103__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_4915931137642540760693499 | 4915931137642540760693499169170779269534197804427568137222420256765419464294913994239628261539719088592102103288437115456341088751945568810669959808344953 | 2025-04-16T16:48:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.059875 | [
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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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] | false | null | null | null | null | null | 0.036256 | 0.018493 | null | CO_1153253158770415499060213 | 11532531587704154990602135038813700447017575300775136646315831424281593921045895594841394238898947075309427280321236297916573961801900559628941104778871606 | 95148754394188491375724735897545490406654723052594604962446438309696430666395769903153297578154390049311699219115261216135120648725977248117226863448021 | [
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] | [
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[
1.91253,
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[
0,
0,
10.78484... | [
true,
true,
true
] | H2Ni2Sb2Sr2Tc2 | HNiSbSrTc | ABCDE | [
"H",
"Ni",
"Sb",
"Sr",
"Tc"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
38,
38,
43,
43,
28,
28,
51,
51,
1,
1
] | 10 | 5 | 3 | [
1,
1,
1
] | [
"sAlex__agm002081218_2_12__id_488308",
"alexandria_3d__file_alex_go_aai_000__id_agm002081218__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4915692069214921964670307 | 4915692069214921964670307862139966566934672179411636267025522382762660741072972094411880364952040934182860075239988892802300239396625330267350820312472570 | 2025-04-16T15:43:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.65061 | [
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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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0.003300397560014128
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] | false | null | null | null | null | null | 0 | 0 | null | CO_1094953496846558511289672 | 10949534968465585112896726814427329347889742307492145443456590042767784256364053590564871281940677772205584203243682644956417442796564926173210008414058296 | 6125995880611219170749488623697681117755829969904520199037416850425729335746993842016280740374048690684189753408037391376606468914403530494521274988705054 | [
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[
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[
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] | [
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[
0,
0,
0
],
[
1.78447602,
2.547005425,
0
]
] | [
true,
true,
true
] | Cl2SbTc | Cl2SbTc | A2BC | [
"Cl",
"Sb",
"Tc"
] | [
0.5,
0.25,
0.25
] | [
51,
43,
17,
17
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003797619_2_3__id_413441",
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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_4915280459679111622089234 | 4915280459679111622089234640592530435828078421960233451660436347391037276358357245786936589011027492569456693094972600248443335213747049353144444131208375 | 2025-04-16T17:54:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.955178 | [
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[
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[
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[
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-0.... | [
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[
0,
0,
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] | false | null | null | null | null | null | 0.002848 | 0.001448 | null | CO_8012351935861026755395490 | 8012351935861026755395490822395882262052485377436102149049138758721230395823500798812728876275139426817353952904616610974893889980142913640554886712051305 | 12071758441610427995461184999232369005264612291206078251684753330584819020696074842043793436882665034327846581947014462491739201174391891453791794114603052 | [
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] | [
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0
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[
0,
0,
0
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[
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0
]... | [
true,
true,
true
] | Br2In4Ta4 | BrIn2Ta2 | A2B2C | [
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] | [
0.2,
0.4,
0.4
] | [
49,
49,
49,
49,
35,
35,
73,
73,
73,
73
] | 10 | 3 | 3 | [
1,
1,
1
] | [
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PO_4915655774697255332997352 | 491565577469725533299735234604071199007681067061064666171494888218648672634995357201695555800173187225681799333566048482173854010648518685968199698702049 | 2025-04-16T17:45:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.581191 | [
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[
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[
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] | false | null | null | null | null | null | 0.174493 | 0.098 | null | CO_3323469925728645840284498 | 3323469925728645840284498419379304961810175994508806467285912866998055580127379466347408653680335660567497426924099063231552957678525729423843283019941920 | 10248497076207546219679515153852067725733552267575921727758101270947705273133297500723447018502435719396169989321258367322615074200146898514785011688154823 | [
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[
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] | [
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[
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1.0344439395977014,
0.608118939170336
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] | [
true,
true,
true
] | ClReRh2 | ClReRh2 | A2BC | [
"Cl",
"Re",
"Rh"
] | [
0.25,
0.25,
0.5
] | [
17,
75,
45,
45
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003909778_2_24__id_410570"
] | 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_4915881514907056899344059 | 49158815149070568993440593532848296153736950267997534599492953300411652579030084880945255786003074408461725028075873486552162843155540260518262168919185 | 2025-04-16T19:03:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.424299 | [
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[
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[
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[
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PO_4915617669335258647734358 | 4915617669335258647734358652772574076785211803827055697998750307588753334465242124667404866646704870500335775554550907174802865792347350815688647229985067 | 2025-04-16T18:41:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.360122 | [
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PO_4915107151626810510640587 | 4915107151626810510640587654284079700802985348879032025094416756918395074504029647565370803845684094712571572591240600729185926842112017098150989437294379 | 2025-04-16T16:07:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -215.293853 | [
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PO_4915809216741212251480022 | 49158092167412122514800222894441946457722542422150656662905172638691080070391086882379637975595760910714490478789850147035968837101413730231137760870654 | 2025-04-16T18:52:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.509751 | [
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PO_4915219556015870699101513 | 4915219556015870699101513576707437245119192291899941391195900047667797240050010849248545384989365819375202884467331648873211346906284560335396100426936586 | 2025-04-16T16:33:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -65.28402 | [
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PO_4915156525356047198703798 | 4915156525356047198703798152117167801391569706156370805683236873680435044845487044395349356400733848683885834892459295193165890600070647825075415650607705 | 2025-04-16T18:49:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.316661 | [
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PO_4915806177114146262279034 | 4915806177114146262279034034365862275266792510155092151471687573067910877812436503887512711576967466014243078831547157245783767891687733005099005350891708 | 2025-04-16T16:43:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.949868 | [
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PO_4915382490162139412565864 | 4915382490162139412565864173980299204075698585518109663535666374603010414370768645040144455109966312725888565476764558760719985711600438377367344780308399 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.298864 | [
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[
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true,
true
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1,
1,
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"sAlex__agm003669096_0_0__id_128772"
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PO_4915596757972354758057464 | 4915596757972354758057464824750153184953648128434084121729155201542001295812423868189067121072234536215114703584887255815548881407130510835482702167068792 | 2025-04-16T17:04:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -6.514844 | [
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32,
80,
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PO_4915370689763765799357733 | 4915370689763765799357733495653031346551627995416042902779801048650638454735273910377963806503392987612710232366215329290103968112836444145121186497694413 | 2025-04-16T17:44:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -127.596466 | [
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PO_4915922149330785638789121 | 4915922149330785638789121672407259990070613103421358830110426402812873280459132405576702252199718795967481593799565385642738314312439696971717497490209403 | 2025-04-16T17:49:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.990536 | [
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PO_4915154970719821238693900 | 4915154970719821238693900658710915683705905825035961880397124116710643821009447119758899782400219651185134947909114714460087942250448505237191096947252324 | 2025-04-16T16:23:10 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -117.136064 | [
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PO_4915542057447454623121589 | 4915542057447454623121589084792651149760648554627015252800775806779254634218862329348271448044023222582567474642076217076017045586359868715425748030596161 | 2025-04-16T17:26:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.273583 | [
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true,
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19,
52,
52
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PO_4915779548345858556707727 | 4915779548345858556707727690544709707152176487264495302644420336495028879557957690638133506341549648203619947668999744478584832285290615305155075536911627 | 2025-04-16T18:27:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -73.54595 | [
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PO_4915004969695537334949431 | 4915004969695537334949431285013440963432575077448744142393294927388537404153985810410262608767537425376669894739936379153040508202992898693050246973312802 | 2025-04-16T18:27:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.037582 | [
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PO_4915715131941762947841940 | 4915715131941762947841940814691295380323855600380156810943420910526020707108799803231950031722881431076067482696749967564092894623841361942023461871916293 | 2025-04-16T20:19:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -145.982044 | [
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PO_4915861084214017789658872 | 4915861084214017789658872087614788625403713116478026658874807543218603223539887711591072415037048799599841365523610273360259589848403660832416195002508103 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.08064 | [
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PO_4914074923487764828117889 | 4914074923487764828117889974603065442079057068093357088770711654827207554264207145187750120783621666589763558014750247309807779283851422482621795958543819 | 2025-04-16T17:54:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.732933 | [
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PO_4914839148169132358305620 | 4914839148169132358305620212013284491672859666574048695229624060085191075982660642702552962217778556880461694308181442455099299066589361857719443860370175 | 2025-04-16T18:44:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.98062 | [
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PO_4914584667164624550221483 | 4914584667164624550221483038993242625423400961872108057623744206191200954532578121544763133997521164462535143230524709999685915115241067150175918732264569 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.392991 | [
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PO_4914523082585433805366694 | 4914523082585433805366694401980391813358210423272414081365699334086566537902455857376462545257706336164792704714353586766139124448032649279139187649997119 | 2025-04-16T21:09:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.406027 | [
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PO_4914962811955684784930471 | 4914962811955684784930471373597060113905671053828446114923456347962332137668536548756597960802706413497121754841749096329441614212180391766802019477598583 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -121.244806 | [
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PO_4914497681052828334417599 | 4914497681052828334417599050425145018912575817256137474787495399830084299794867114424731390119298434714246002268691509085884066500865440263633220072395814 | 2025-04-16T15:44:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.318607 | [
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PO_4914649087477896368589867 | 4914649087477896368589867839063748109654614185752857375092018813684479002677696415830586065819800830598724308961283896373879915820598249024109018411269196 | 2025-04-16T18:12:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.346274 | [
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PO_4914345181016901227749922 | 4914345181016901227749922717062104285493425911324692331951328571285088265219595365395522346959811730309500579878618164692720302045286534950279149482561654 | 2025-04-16T18:46:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.147578 | [
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PO_4914980063182498366448929 | 4914980063182498366448929611171929372986179625614765972501494743063622558859232379070035458994006131927860420155801997433318804284886522673725209730730223 | 2025-04-16T16:45:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.119058 | [
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PO_4914992515691234725614975 | 4914992515691234725614975893842033420115336028210057789091886531869218316650021105314247091697644929390511767814192613343048010467582805231267431531822264 | 2025-04-16T19:02:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.124203 | [
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PO_4914910081393595658047951 | 4914910081393595658047951691810181194052937311841813922401354845587557304405491204835899736181884755973463243223191696371090796203316272064891421901303743 | 2025-04-16T15:23:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -68.999768 | [
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PO_4914314152089780452364191 | 4914314152089780452364191247171022775094360014679935260221333079068809052308791756559115666594370691998786136772158368940298629762755246468270969195653582 | 2025-04-16T18:39:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.286206 | [
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PO_4914288292201988138830239 | 4914288292201988138830239078868365397396127149936717469372228732799044651178210840193384460677958935500158105850398637183549930636024144689507661595553212 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.973331 | [
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PO_4914206070447023350375752 | 4914206070447023350375752341903347221002041855693069698460906361807888750385245806577717447433314887273984777583677806266297819819614206813166387864254720 | 2025-04-16T21:21:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.008814 | [
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[
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PO_4914190540500555078921698 | 4914190540500555078921698778314223963193581122601266843663410342332630087917515897534182473618785102865114208961748404110951693513894684674343064867428496 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.741438 | [
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PO_4914185407309892229090490 | 4914185407309892229090490254153639829673879881113067947731422898364847889551491783815918200827348046895425971924632558398946653746035822040116118547557864 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.841403 | [
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PO_4914385868326088329436288 | 4914385868326088329436288985880368926172064298477596767506775813800818497456704352937663443882857834035736008705216523882892111877210817717266609690544667 | 2025-04-16T21:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -81.80579 | [
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[
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PO_4914279978102791002060123 | 4914279978102791002060123525903487395163329992097341883868663840895414541126575055764637594162893627111053917160406801693666820829467840215752517024780162 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.968927 | [
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PO_4914390756475030122745976 | 4914390756475030122745976133442809154305357044079025814108389715393894938068816275225591179337795736753733726863116867763874059796445786735306411156054664 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.781457 | [
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PO_4914363113343499570652245 | 4914363113343499570652245709309564582372293920499723084760966247136817273544863661679188327094012407131316474315147237329296823187708812011825155449460972 | 2025-04-16T15:44:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.394829 | [
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PO_4914395697070678039951520 | 4914395697070678039951520682994166891420336603883693284109593306777024984988065166669387773139554197989740039739636772626051678135062109824222072959641400 | 2025-04-16T17:18:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.534535 | [
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PO_4914055264354047805778977 | 4914055264354047805778977966179784525979589744018646732430458268520598430398535171151883286033499608487185310198616837623845265292569044433747592469541814 | 2025-04-16T16:28:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.547898 | [
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PO_4914828397233842903318394 | 4914828397233842903318394058752200092419792406895294636120115010186410344253071108493759534742243230894244184752012939203480662350828189816816092138543830 | 2025-04-16T16:31:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -60.235211 | [
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PO_4914728079768516435795264 | 4914728079768516435795264035563647218772487424908893279339672444738025947448934239697594703503567437117629412398707315815251795260500900001114804397388138 | 2025-04-16T18:47:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.691267 | [
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PO_4914571699648462326263305 | 4914571699648462326263305376301707501979583106078878595715488718106475316570882095087643232641219911822620482818691171249019505345090310563320361807597793 | 2025-04-16T18:35:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.700144 | [
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PO_4914426246322586902143990 | 4914426246322586902143990753045558788428699207295472265311158861803371318534194159309348460346571728684044052698200202786675841227605405919451698654598770 | 2025-04-16T20:24:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.524149 | [
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PO_4914866360841179212793348 | 4914866360841179212793348977364848583092355821491543278366018186832692853946744501610417904417135333229563839442782166621292365998777055149030319924591085 | 2025-04-16T19:06:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.623362 | [
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PO_4914079992798960209778293 | 4914079992798960209778293876608153310749287029916016058533666401998807184667060381755327236887012788286217529852330410422415222596461433044659114786214331 | 2025-04-16T16:52:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.795848 | [
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PO_4914515635813601164548203 | 4914515635813601164548203544779765631427115330414292206114925872633525999574407998221837371090001152749141969340753507036284462033771467766799732744476566 | 2025-04-16T18:41:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -75.628681 | [
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PO_4914990804964692499613787 | 4914990804964692499613787860123807180767472609052922041917303936453708662722101855599215737417412594274890341393186364305510792620143711321678027502457604 | 2025-04-16T17:32:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.535336 | [
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PO_4914229091009362644770697 | 4914229091009362644770697194108448670711344626610956263944151923605095054791349238590411179333091919439261671332834542619999837667511147665016604511475403 | 2025-04-16T17:42:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.131932 | [
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PO_4914291982926691473909319 | 4914291982926691473909319407297880534064778664532359555144837163340332352159870312301495185520536509440043103376967885576193537489962055866396131155914259 | 2025-04-16T17:32:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.143912 | [
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[
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[
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... | [
true,
true,
true
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0.16666666666666666,
0.16666666666666666,
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27,
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74,
74,
74
] | 6 | 3 | 3 | [
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PO_4914046819345609672587514 | 4914046819345609672587514538533831113388282163607146953149099469072055748058986038585396241604528166243498658390339282109639724627219744056520615919350420 | 2025-04-16T15:23:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.307665 | [
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6.2417813922078675
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] | [
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true,
true
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"Cr",
"K",
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0.5,
0.25
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24,
19,
19,
25
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1,
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"sAlex__agm003905604_0_0__id_456459",
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PO_4914373341955746896976823 | 49143733419557468969768230905842422773660832181499982198646090522930280028344676227972941681647249776284251258302158417414929844053674464779174351600291 | 2025-04-16T16:45:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.981521 | [
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[
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[
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0.0204... | [
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true,
true
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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_4914638791692305337967965 | 4914638791692305337967965982609253095690193133560214275985773725672980369159463698896676853578253440141304039549605992954656767468530403409356512957867817 | 2025-04-16T16:32:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.913734 | [
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[
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[
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... | [
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PO_4914990496294460638672825 | 4914990496294460638672825726378847729419905598783623198902144475111101466244476512160280115064927803948266069871462477975236497505116070650711651968438034 | 2025-04-16T18:46:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.695963 | [
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[
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[
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] | false | null | null | null | null | null | 0.002798 | 0.00167 | null | CO_1193729380804994193565661 | 11937293808049941935656616490474903106774509761594978958775726012203121604637688897101263875260327690737030086138479478936617191104450759667858750332926235 | 6046923801705217325995026490008017016508202870596123243911271372216462601642826161704719672629684441110215131609552992706833602246243291407155862352555507 | [
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0
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[
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[
0.88886588,
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] | [
true,
true,
true
] | K2W2 | KW | AB | [
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0.5,
0.5
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19,
19,
74,
74
] | 4 | 2 | 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_4914784349315233452563031 | 4914784349315233452563031225763475747538079766920512591319668409475019433736536550641652914891162775589165437964938328244785140707545868833670474213157929 | 2025-04-16T16:28:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.20607 | [
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[
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[
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-0.006... | [
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[
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[
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true,
true,
true
] | CoFe5Pt2 | CoFe5Pt2 | A5B2C | [
"Co",
"Fe",
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] | [
0.125,
0.625,
0.25
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26,
26,
26,
26,
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78,
78
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005883397_2_32__id_251259"
] | 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_4914784603404642428909706 | 4914784603404642428909706878080527738474112393380232185581591441730881605199309172324337168479442651778258712288668528314923885945846517794620737207056092 | 2025-04-16T20:11:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.795047 | [
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_1843851498547329103218688 | 1843851498547329103218688849959732059409285468409245905861196074219234386188370233667013541344821878207322318110591899417077906310877326993864906142834131 | 10436206600367865993122775237742073863518646947802862029771550278258684906395377028022052193112207274234939891951062574317798116620942812006634371121365164 | [
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[
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[
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] | [
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[
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[
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[
2.2899580175,
1.3221078775000001,
0.934871445
]
] | [
true,
true,
true
] | HfRhScTc | HfRhScTc | ABCD | [
"Hf",
"Rh",
"Sc",
"Tc"
] | [
0.25,
0.25,
0.25,
0.25
] | [
21,
45,
72,
43
] | 4 | 4 | 3 | [
1,
1,
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] | [
"sAlex__agm001389229_2_2__id_317132",
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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... |
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