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PO_1158725488462587301795788 | 11587254884625873017957888423055566136821408847119359787823728437116348506561115362389308485513141569601528382684865098020338181360808559721873400788675648 | 2025-04-16T19:00:56 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -30.50292 | [
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PO_1158762653051940752291498 | 11587626530519407522914983525204214642270115131949860826919652129378400033221860390906920014534923767490703716986350276941076918289720551518920577783818930 | 2025-04-16T18:08:14 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -49.333468 | [
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PO_1158755542327752288920896 | 11587555423277522889208965534713949865921883694508981794187375735830241515278298491273059426802876727051163231449526159427949098769922206934972442973503566 | 2025-04-16T16:59:46 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -18.682145 | [
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PO_1158796658529312696453001 | 11587966585293126964530010410520567522482119287583223384900867542063514581240591692603179856847929352808120282490257660638126797466974135831130413001424884 | 2025-04-16T18:07:46 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -48.663067 | [
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PO_1158718002046297944892718 | 11587180020462979448927182537940114205978266290958521682017182215376157000006996901668841665173831169758105886972964104006236956516503827016160564993384876 | 2025-04-16T18:01:58 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -24.835989 | [
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PO_1158707383643879058004850 | 11587073836438790580048500459858165077740669273255144517840281795825476069425377821359098722611498609177103477547466285085358374462977234835611328647044774 | 2025-04-16T18:06:12 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -24.095197 | [
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PO_1158736893544362891440045 | 115873689354436289144004597715365906287643796841687780355516154644397119089821137042558407304239999210743913453868667165438084662119049665852707849831751 | 2025-04-16T21:44:51 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -24.554125 | [
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75,
45,
79,
79
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1
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PO_1158768344605813213016757 | 11587683446058132130167578288046865457651389489599140533362537350115120458705219116910994353599977163246770919289144179173938273652394342110870167526800221 | 2025-04-16T18:01:59 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -56.484815 | [
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68,
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PO_1158764872497627015164857 | 11587648724976270151648576591205485842711309387536465692445493145284000993727462124590369539571805677596198476656277417592246533463632807538466344081172272 | 2025-04-16T18:49:39 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -13.404952 | [
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[
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55,
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1,
1
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PO_1158736405372899640527041 | 11587364053728996405270414909681370765431317813634992032822682826302484303843284968824218696515400372925471059386645819724958576364393971403888454908364087 | 2025-04-16T18:14:58 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -100.991996 | [
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[
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true
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90,
90,
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1,
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PO_1158742899647773673594091 | 11587428996477736735940919545603355795610510410182411648630307236563988721183965890280599606943825457056420466743492835542821828308174922564299997089941938 | 2025-04-16T21:09:01 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -65.205441 | [
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[
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2.556507581867... | [
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true,
true
] | H8MnNbOs2 | H8MnNbOs2 | A8B2CD | [
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] | 12 | 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_1158704390601451046901849 | 11587043906014510469018493066219262943081667352723660222009774586700526478681433983550624082545683278661123893563267645703170963487997741734824832372322739 | 2025-04-16T19:57:32 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -122.055026 | [
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[
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[
1.0369527... | [
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true,
true
] | Li6Mn4O10 | Li3Mn2O5 | A5B3C2 | [
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0.5
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 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_1158781738962703847605390 | 11587817389627038476053906317884244575147359994298479930758635892964838995263784110188559270328329241160204315325134221546761655983174206531650797308479615 | 2025-04-16T21:09:01 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -6.472674 | [
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_1256872388787607876629225 | 12568723887876078766292250487269639478419439781386549921579113368796885411438702038062750122080465745679577684435134012732480306981884131511181417807014353 | 8759160051550764783110398646265103353822431081006051781293128670137911033167668243526924885527253955270843771476865796092672894740818025674829590574130791 | [
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[
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] | [
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true,
true
] | HgMgTl2 | HgMgTl2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
80,
12,
81,
81
] | 4 | 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_1158754218663046812350380 | 11587542186630468123503806770385091607459812881584379985050628870421631621808541485017781511145508797692883664099533482429295561402720016158943760961867948 | 2025-04-16T18:47:30 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -16.327681 | [
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0
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[
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] | [
true,
true,
true
] | ClInPt2 | ClInPt2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
17,
78,
78,
49
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PO_1158772567931250963194818 | 11587725679312509631948184050121270513682839995890911686802739150570170278764239848639671062887745458779192609509706630994537661845437322887710798906482321 | 2025-04-16T18:47:53 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -12.382269 | [
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PO_1158710033348013037153741 | 11587100333480130371537417877696118119708941572050575592669555801056735167861156733175485492595103947169428982414982445680249380767532772436350139806543408 | 2025-04-16T20:42:25 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -24.487758 | [
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PO_1158772192315645342596953 | 11587721923156453425969539181135036116400420223387966940188533021389432777236946487116758551499540930854311529091698784828782698228891099271574048126836163 | 2025-04-16T21:43:25 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -23.585556 | [
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PO_1158753201257444604338902 | 1158753201257444604338902071945563070685847663104756724675770445128127292211142801689305753885350086451529269407987277292917330277727052448697802509495910 | 2025-04-16T21:37:22 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -43.105807 | [
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PO_1158771714571659228452504 | 11587717145716592284525041772419606053084426748323013237382065237848618277323646789727377695744541702597095921101980862942769325436037166590009262247921376 | 2025-04-16T17:10:51 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -41.40457 | [
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PO_1158770425905140791304571 | 11587704259051407913045716337887650523964328715606021302598212374337950363733654203287133677745634098216866363433479007610646968642098922373432382221786200 | 2025-04-16T21:22:14 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -25.463961 | [
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PO_1158750020645889251703788 | 11587500206458892517037887254234208566145997500346259181029825842027346700034147978721747139987517257372874707131766305909178765510774909571068370460193911 | 2025-04-16T18:59:53 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -21.100813 | [
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PO_1158713206488152962495902 | 11587132064881529624959029867661577765855629703074645791859252890268441812346393424798027825165743984862479883853825841583584924531681025774887319197047598 | 2025-04-16T21:21:56 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -77.243512 | [
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[
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0.2892... | [
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true,
true
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23,
23,
23,
8,
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PO_1158715154017357529586188 | 11587151540173575295861883210417613907422760732759207656261248768595211405313488610833615096237100612384716704363909347377847990588071094470399371963628669 | 2025-04-16T19:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -26.653825 | [
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94
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PO_1158753895417315679621734 | 11587538954173156796217348462149905679302063812081863574527523096595657392658553984014809273131087276954541091670077744584972534868614498882895692705729639 | 2025-04-16T19:05:33 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -65.861214 | [
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PO_1158719509838417659041942 | 11587195098384176590419424268574209877504868236958148180626881691181938212901251514853692667982987783951659585202147328407156502567951048442393650660187935 | 2025-04-16T21:13:01 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -58.44356 | [
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[
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PO_1158725362305309806680310 | 11587253623053098066803107468739945044713530645667255127437790702451890329222274896564181527684919392981910799115739398774582518148942686069723470273691893 | 2025-04-16T19:57:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -12.181888 | [
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true
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PO_1158710540207610038127944 | 11587105402076100381279442603692335253948536807874506517201118640908955976879154625178956066170517874182535369703926270174667933476920217103246529239888841 | 2025-04-16T21:09:01 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -65.934729 | [
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[
0.8364343545926528... | [
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true,
true
] | Al6Ni5Pt | Al6Ni5Pt | A6B5C | [
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] | [
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28,
28,
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28,
13,
13,
13,
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13,
13,
78
] | 12 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1158793621118367557344049 | 1158793621118367557344049928898810433303330357377599743157411876431493244042321674454700836315861547478291582410821487295789018826549203794060352730935588 | 2025-04-16T21:13:01 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -18.490745 | [
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] | false | null | null | null | null | null | 0 | 0 | null | CO_6963991332170266723100220 | 6963991332170266723100220886511332162865841830058134389669743704322484108049812318260132731877666325371466692584455620758484481049997589311613755686588332 | 9719975327060361987670591051141516839068226792664957277672969305452329637834409357377890335782531424972872412928283853856086269038108820788890134469790599 | [
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[
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] | [
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true,
true
] | Mg2PuSr | Mg2PuSr | A2BC | [
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] | [
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0.25,
0.25
] | [
38,
12,
12,
94
] | 4 | 3 | 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_1158756057541612321280613 | 11587560575416123212806133114265830254793514309504115652587326530337897206810934938207106462528506306439929788261113079008053739531218990902055691085012195 | 2025-04-16T19:57:30 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -90.880505 | [
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] | false | null | null | null | null | null | 0.004896 | 0.003264 | null | CO_1330170139178632563305601 | 13301701391786325633056012958839381487208341186981543560568817979215862373092926495091399879573183746736696847163811248679881450924482732498595468059187764 | 9805592344343650930569126297345320908805435434854688264161360962599813674532456087218677692698200934878120407496130666352551969545269773922902852298466345 | [
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PO_1158758096758393244776281 | 11587580967583932447762810940929651059191458616116182975426098000927188939644773909509158596092905784288094651159757397076082015480458053364670224654060862 | 2025-04-16T19:05:33 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -44.364988 | [
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PO_1158710085331603314229318 | 11587100853316033142293180962079559140241215292489010950797055599929353333296236962461472899007015245239059025391747681783550111861738198853924695239932480 | 2025-04-16T19:00:56 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -35.048762 | [
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PO_1158757096670971402195760 | 11587570966709714021957608974741411832987844266238372186286443345926301737396615598684750473488453744006616341184391144139784350223905073303339086241518789 | 2025-04-16T19:57:46 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -49.631159 | [
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PO_1158728058595520787681186 | 1158728058595520787681186186305206652805039943813759426039253467273519723154103772127199768805817327572622480429246340990974169393165783232978880504446756 | 2025-04-16T21:12:08 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -98.098149 | [
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PO_1158701160677697125640051 | 11587011606776971256400518807941184850358549513057391541156554737071254622798220321056909869859058849759321499304289284808003033846471581148310702459847423 | 2025-04-16T21:21:56 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -60.920051 | [
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PO_1158764214387322690392069 | 11587642143873226903920694910471118659309016918339438443373610229258977259845300663964774309153504729359687448198787303826379526541905618814386434369168924 | 2025-04-16T19:02:27 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -10.186662 | [
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PO_1158726922000094428409709 | 11587269220000944284097097709050515985041129666253925305804258023276211141799574559988833720990179105305280404407888662351044019683889493558837256217154601 | 2025-04-16T21:51:00 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -21.13232 | [
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PO_1158799354971945888709843 | 11587993549719458887098434011479886546208259823568943232322661363677898644722010418112123695625888751015197810804483507056167091726237667692767069022601661 | 2025-04-16T21:51:00 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -80.209588 | [
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PO_1158767281376004949976988 | 11587672813760049499769882098717383551592427483819254992027897043471312541077793141246910861533338154782707573485290487505555928930014508761304846404753399 | 2025-04-16T21:13:40 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -34.357157 | [
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PO_1158744543285027406681147 | 11587445432850274066811478895515395509835695542381161843398500302396654647624441238929059297841409574535991443877618917839913743879937367596509718227665435 | 2025-04-16T20:04:53 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -44.796787 | [
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PO_1158795848092853762866856 | 11587958480928537628668569016735379315864180748872783538758796434413328048999129349049924652822941157484062327313918921026031359909291017778421055958813612 | 2025-04-16T19:57:22 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -101.400163 | [
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PO_1158711473168399546631982 | 1158711473168399546631982835929242245548280731239133262922938336625085436044663819349039494330090437044860237094328205956961441252536991037593012202632409 | 2025-04-16T21:13:01 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -30.153067 | [
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PO_1158740092779656211184199 | 11587400927796562111841995356251896569626307080854277568083292934698687453900437816451010107612475789407299910016734650513574852739595777760762969935200835 | 2025-04-16T21:13:40 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -87.534594 | [
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PO_1158746501826311304075458 | 11587465018263113040754580428954535578347528099397985109474541571036172930900309818042701084850358201013511931585040565775296462213606716335432883905369213 | 2025-04-16T19:57:28 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -36.995884 | [
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PO_1158780977815280589397951 | 11587809778152805893979511164387385208736690833784237911646617033799732442652554616058208496893672598552849929607235016727961005491368058446534009674283357 | 2025-04-16T22:03:29 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -34.669635 | [
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PO_1158746162322536033786527 | 11587461623225360337865272224761907261989959667050620670785643969455703164323260501391192049110352109639145336195962719500061813966361582408205849126243069 | 2025-04-16T22:03:29 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -26.927806 | [
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PO_1158711415846268432603403 | 1158711415846268432603403568564021213729771573597243737227995812836871635183709326765830909962885053503249006412722721004236643483817523788383688712986557 | 2025-04-16T22:03:29 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -30.402143 | [
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PO_1158711729222715595661935 | 11587117292227155956619354750185731725575178749693486613675802103850463579211319397242443417740024643434997213705152307669588958830940015469608168062997257 | 2025-04-16T21:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -42.841746 | [
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PO_1158755781086007367215533 | 11587557810860073672155331315581166679473842859718443844538043727183248460672167063321313879021587260272719508582983093678528765336543148522920885898812169 | 2025-04-16T22:03:29 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -89.62448 | [
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PO_1158752353170137571879144 | 11587523531701375718791448585119799118747611831409769695837410317400769675424801173324915793124967481756498690845634197262478519576039712667584057571479456 | 2025-04-16T21:13:40 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -24.985333 | [
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PO_1158784017855650700792720 | 11587840178556507007927205875686374167147849234774705165538511783911190890069673722447846667321340309140002234646630796598922157972886934837908706984347059 | 2025-04-16T21:12:08 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -65.385618 | [
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PO_1158718651472461015649960 | 11587186514724610156499600428784426297686379396717612856158315102376688341750873476072791671222838932950903000276855828537983770185266340978385826270041828 | 2025-04-16T21:17:22 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -16.660751 | [
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PO_1158775494041138148878778 | 11587754940411381488787788630098263232745819466248700118650526540975865562915532669058008833132651461281486852406501975374375034144790736397555189190043289 | 2025-04-16T22:04:30 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -45.219476 | [
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PO_1158735535042800414594769 | 11587355350428004145947696724959925992913699109431915064438672441645625747102606797375265966128980635645383358876694922126537098686039848972062367646884175 | 2025-04-16T21:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -47.720649 | [
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PO_1158703007186801403852675 | 11587030071868014038526757590202088264108004875659160107467805551869402799178884814454977805624117512960722706777665497845264994408381909004768330723486172 | 2025-04-16T22:03:29 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -21.641788 | [
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[
5.940479... | [
true,
true,
true
] | CdNdPd4Sc2 | CdNdPd4Sc2 | A4B2CD | [
"Cd",
"Nd",
"Pd",
"Sc"
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0.125,
0.125,
0.5,
0.25
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60,
21,
21,
48,
46,
46,
46,
46
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004795864_2_54__id_665712"
] | 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_1158797681179584653397416 | 11587976811795846533974161742258508234462046707600306395981234186832200498841941416824318783685005243819658945062586635880149163503111293490066015738585970 | 2025-04-16T21:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -44.314514 | [
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[
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[
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[
0.09596478,
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[
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[
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[
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[
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4.28101468152211... | [
true,
true,
true
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0.6,
0.3,
0.1
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61,
61,
61,
60,
60,
60,
60,
60,
60,
39
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005952690_2_150__id_4966053",
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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_1158741797561376526902991 | 11587417975613765269029914279659141108978391298167420537025128253449341905365791320219095129194023234804114259414974309653236359741620577953738258172911592 | 2025-04-16T21:51:00 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -96.667869 | [
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[
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[
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[
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[... | [
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[
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[
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[
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1... | [
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true,
true
] | H12LiPu2Rh3 | H12LiPu2Rh3 | A12B3C2D | [
"H",
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"Pu",
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0.6666666666666666,
0.05555555555555555,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
45,
45,
45
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004501071_2_26__id_1411421"
] | 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_1158756618780689829202918 | 1158756618780689829202918941890988707742476833427099631201699319338885367119987630366248109343125550785989893519472919223543350731610953991166226809691412 | 2025-04-16T21:57:13 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -18.789188 | [
[
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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 | 0.600287 | 0.306228 | null | CO_2366612150041657413549377 | 2366612150041657413549377466639798306050136518530520112903082634587308449862242636445208699801426638932224851707000313465268413728467249273250896583222164 | 6998639380663587843901804040845165289052277433907302014721197961432759613334731462123948779601081999168285978948229359356136805994538375836803656717012846 | [
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[
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[
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[
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[
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] | [
true,
true,
true
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"Br",
"Co",
"F",
"Mn"
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0.25,
0.25,
0.25,
0.25
] | [
25,
27,
35,
9
] | 4 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm002062691_1_29__id_9262622"
] | 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_1158726578256769767653420 | 11587265782567697676534207970172018803967801479688458393900974336190239183742775846268841097692188177197372770194005109839667796315583631976323266469847219 | 2025-04-16T21:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -9.785022 | [
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[
0.01517631,
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0.03772663
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[
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0.03311... | [
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[
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] | false | null | null | null | null | null | 0.119081 | 0.068122 | null | CO_1042337856304963282355799 | 10423378563049632823557992863040047891113870899317829834110321044644070407993856055938192166403857152789202167148859821829922796035479433646891480223228055 | 8581035828200560902337358215629768557819736417753130376868313714689617051280578197921488018506490238759133075913061393706793020516656666280388326120005165 | [
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[
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true,
true,
true
] | Cd8Hg2Zn2 | Cd4HgZn | A4BC | [
"Cd",
"Hg",
"Zn"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
30,
30,
48,
48,
48,
48,
48,
48,
48,
48,
80,
80
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005755081_2_106__id_5354898"
] | 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_1158792567238789218552335 | 11587925672387892185523355554744080181779855845156616657789459485408237724740277001273172573579923777016768636515156453880364118118935924547178808736119518 | 2025-04-16T21:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -20.009914 | [
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[
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[
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[
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0
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] | [
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[
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0
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[
0,
0,
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] | false | null | null | null | null | null | 0.010118 | 0.005059 | null | CO_8224046044872836338191458 | 8224046044872836338191458402095692332633806481232420261016179170505017838477638362137764475068376942519936560832543156480327659975862755708268351666443454 | 12914970163147576287304135127823175496322679326247476505705701676904826465159833143906608152257096436565809538445841823024739607449387830768625349881969698 | [
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] | [
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[
0,
0,
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],
[
1.80109897,
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0
]
] | [
true,
true,
true
] | HgHoPt2 | HgHoPt2 | A2BC | [
"Hg",
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"Pt"
] | [
0.25,
0.25,
0.5
] | [
80,
78,
78,
67
] | 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_1158793055240016339689844 | 11587930552400163396898443324977974688952595517946743982228909672624669235430311566557354168231884437404903689500639863051185618425543554224723982672625260 | 2025-04-16T22:03:29 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -92.921212 | [
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[
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] | false | null | null | null | null | null | 0.044403 | 0.024561 | null | CO_1217449397015892219707998 | 12174493970158922197079987978714316544770408071868835970660719480957543965556695499654927029143158694929224794559541116116305211915922582268557975242597378 | 11463040514080663418358161719491653854731438137706001284067437413529988270640981655786181862168891747641569583809124986996937294096927503427964563803626987 | [
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[
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[
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4.04957068041654... | [
true,
true,
true
] | Na2O8P2Sr2 | NaO4PSr | A4BCD | [
"Na",
"O",
"P",
"Sr"
] | [
0.14285714285714285,
0.5714285714285714,
0.14285714285714285,
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] | [
11,
11,
38,
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15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005050560_2_21__id_877626"
] | 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_1158760050638920737385490 | 1158760050638920737385490821947113080829319461522553349478311317663959702183193984443073787681596552459356982672642000129359831965298967615785268147888135 | 2025-04-16T21:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -21.150778 | [
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[
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[
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0
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_3944842412689731026715926 | 394484241268973102671592648270691626992116557911371520258918564238766422311308012394727002080605095071786088536957030596706724134043055314439737860558492 | 3303828170901568074575222254595397763067784654984893196789781882797806866022285152110160780884958352478907026767528371167858045761518537689823559469959191 | [
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[
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[
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] | [
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[
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[
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0,
1.6718685
],
[
1.6680317050000002,
2.529275395,
0
]
] | [
true,
true,
true
] | BrSc3 | BrSc3 | A3B | [
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] | [
0.25,
0.75
] | [
35,
21,
21,
21
] | 4 | 2 | 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_1158798219123359706141637 | 11587982191233597061416371582016732658315909503267572030678136189849336127267958239920504721055357156433520796235396975482333219186433727271214350447405091 | 2025-04-17T17:35:57 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -64.195595 | [
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[
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[
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3.6... | [
true,
true,
true
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"Ce",
"Se",
"Sm",
"Tl"
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0.0625,
0.5,
0.1875,
0.25
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62,
62,
62,
81,
81,
81,
81,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 4 | 3 | [
1,
1,
1
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"sAlex__agm004723297_2_12__id_888242"
] | 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_1158708542579416259911853 | 11587085425794162599118535298572720684184162898614561630065197410564435356208322815655465841982632773909757168491754911821922455950332951067773897713888492 | 2025-04-16T21:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -23.371979 | [
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[
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] | [
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true,
true
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0.25,
0.5,
0.25
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24,
49,
49,
40
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1
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PO_1158734134604843403501449 | 11587341346048434035014496189049906459576170479304288095404341371833068588914806293364834071946156089040164809285726185605475308051512646997644309919276007 | 2025-04-16T21:52:07 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -62.877954 | [
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[
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[
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true,
true
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0.5,
0.5
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42,
42,
42,
42,
16,
16,
16,
16
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1,
1,
1
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"sAlex__agm002130564_2_13__id_9256646"
] | 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_1158730742611147141802153 | 11587307426111471418021534429417041165603162388692824089513460694258321958048429904764351230047170388156696748359436945837732442547555683897616955037763879 | 2025-04-16T21:13:01 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -32.579486 | [
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[
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] | [
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true,
true
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0.25,
0.5,
0.25
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75,
75,
51,
15
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1,
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1
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PO_1158777721118839026364261 | 11587777211188390263642613025961392721701580940699043049070938676834085806572628177195520417219707202619877897225552053473701418711662050969766672726815164 | 2025-04-16T21:14:40 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -72.629407 | [
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4... | [
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true,
true
] | Co2O8Rb2Te2 | CoO4RbTe | A4BCD | [
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52,
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8,
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8,
8,
8
] | 14 | 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_1158799768219999620025481 | 1158799768219999620025481642392451978919106538156531017062745582174454315470385062302011900626749786121853020794203508715177097374766310932538674610363174 | 2025-04-16T21:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -17.402798 | [
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_5493960405922104243468037 | 5493960405922104243468037543011294013671814361211863299199683559596622645204299963642995717485310617481656752609205058521792876428250004157221160626485627 | 1312793968060407340711383508127725545677164765799650995577241832663057836086522677449403360159190259196215310173981727659441902845345166553829631293073720 | [
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[
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] | [
true,
true,
true
] | CoDyHgPr | CoDyHgPr | ABCD | [
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"Hg",
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] | [
0.25,
0.25,
0.25,
0.25
] | [
59,
27,
80,
66
] | 4 | 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_1158750711543709706503499 | 11587507115437097065034993040686468904746723481834879069249175882375226566682850216270069694088194700691577038895265562900735018286816329091815331215705477 | 2025-04-16T17:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -39.935216 | [
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[
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] | false | null | null | null | null | null | 0.004439 | 0.003391 | null | CO_9182740933679310040840017 | 9182740933679310040840017825806587158797395587831926849143714452116977928278929232872788255787050884322292454483061631949142112688904367693663450981603645 | 12206379829090542461317410809439961412720314648026576668966134838320747197400639278989705861197335464680880445497606576610881123273590772976425207005839325 | [
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... | [
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true,
true
] | Cs2I8Li2Pb2 | CsI4LiPb | A4BCD | [
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] | 14 | 4 | 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_1158711087882786607064690 | 11587110878827866070646908851012422527250644450794597933528771119309537527070107403972568259907870045214511216908263671181632777009722353241146523881497532 | 2025-04-16T18:08:14 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -39.956924 | [
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] | false | null | null | null | null | null | 0.003226 | 0.002625 | null | CO_4977186284598548925076758 | 4977186284598548925076758421680177045708248665889602894746172617924284609351450446697729662495451623829222214283115830436366940300864362817053647525448174 | 4829058902548400312400762343103290327376078856740466254424961687830803286480120431405696664880546325176219344167935824943183495719165537587240526036515436 | [
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[
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[
... | [
true,
true,
true
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"Ac",
"Nd",
"Pm"
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0.4444444444444444,
0.4444444444444444,
0.1111111111111111
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89,
89,
89,
89,
61,
60,
60,
60,
60
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006032125_0_0__id_5493511"
] | 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_1158770053611950923109507 | 11587700536119509231095071895999951999686881623536365399596935173066824324737582836909514005142722264361329938873647780966643608933939427288217294670319021 | 2025-04-16T22:04:30 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -9.679898 | [
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true
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0.3333333333333333,
0.3333333333333333,
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12,
83
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1,
1,
1
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"sAlex__agm001840880_1_12__id_5904327"
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PO_1158705237011118994042400 | 11587052370111189940424003995272942903480166439752259093323562363511947451656662922428504052518303644208805147732301651868162453215615578840958570184514957 | 2025-04-16T19:00:55 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -40.939779 | [
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1,
1,
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"sAlex__agm004750624_0_0__id_968066"
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PO_1158701799197398442485196 | 11587017991973984424851964476582622100389861645257401146406470208748983316895699016346591693714271541895128222107408244190408848842437742268023977978176008 | 2025-04-16T19:00:55 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -86.676953 | [
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1,
1,
1
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"sAlex__agm004888986_0_0__id_498952"
] | 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_1158742065468579801033984 | 11587420654685798010339841458153746237824447273012698676318612450507780559351587801236517332918446812375660243025416622303928940691936936424744323241762186 | 2025-04-16T17:07:20 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -21.274586 | [
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] | [
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true,
true
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0.25,
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0.5
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80,
76,
14,
14
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1,
1,
1
] | [
"sAlex__agm003869000_2_18__id_8171581"
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PO_1158705626958268986175167 | 11587056269582689861751672805732806369559549104865339757020551007482947683763931420049660924801557508444085717641336446148437734291934505488516522454152619 | 2025-04-16T18:09:42 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -40.861002 | [
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[
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] | [
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true,
true
] | AsPu2Si | AsPu2Si | A2BC | [
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0.25,
0.5,
0.25
] | [
33,
14,
94,
94
] | 4 | 3 | 3 | [
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_1158759650507752816227588 | 11587596505077528162275884238949695147003917570270037248042400230368631452597877312919756763037707090213130433022204388625145832465214419314360015446334274 | 2025-04-16T18:11:21 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -69.910234 | [
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4.79467... | [
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PO_1158724053001832611482645 | 11587240530018326114826459338503114775425194526244788960927393882502948254420664409831034465651693809575555504279940110209130928907193634477685279715949387 | 2025-04-16T21:12:08 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -156.605204 | [
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[
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true,
true
] | Ga2S10Sm14 | GaS5Sm7 | A7B5C | [
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] | 26 | 3 | 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_1158757879330010815192051 | 1158757879330010815192051288259100803274964462879853689744269155516992583128470288303246502168634231640590203628597121721969274640070811983003865368717691 | 2025-04-16T19:01:02 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -73.473431 | [
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[
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PO_1158748260427306081498065 | 11587482604273060814980652329335485025907850656272848898422568926808273747638995129605892010364578387816534685138143669630094036636115343188980599271029212 | 2025-04-16T18:11:11 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -83.890949 | [
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PO_1158753518877098742576873 | 11587535188770987425768735262938446238759812093000208834895069872343535610673875596980984920837919431351426916663509182485842638494939574961650532507601425 | 2025-04-16T21:56:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -21.663185 | [
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PO_1158775550947292446622508 | 11587755509472924466225087043323858906594700690547117715704261638559040432910810520987477055529468902454007548282389465922782541233387487379373988999579368 | 2025-04-16T21:12:08 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -56.755092 | [
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14.360697... | [
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PO_1158724240744791318666185 | 11587242407447913186661852907260141706005849722299166393714770192497216921594963322642022095470644748621945493732664580957442005488322307758789064683865633 | 2025-04-16T16:08:09 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -23.658679 | [
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] | [
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68
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PO_1158718605360662202788029 | 11587186053606622027880291487228023533135277105628379639124779592710355868095002375950058963425257419854553510878929008736494703679639486308324832516119845 | 2025-04-16T16:08:33 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -48.551458 | [
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[
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PO_1158787171732876277025557 | 11587871717328762770255575103968795826670389360735342753027089457991686229819216783614054792798289292136541271736634398879539676080629092430670145452022593 | 2025-04-16T17:19:33 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -93.781982 | [
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PO_1158707661506334105025846 | 11587076615063341050258463214637569943139953561939669081217578673722110855188642797457051077599738536113543166429858392995029673208464295128250390839041649 | 2025-04-16T17:26:50 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -75.607406 | [
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PO_1158796333379206854270526 | 11587963333792068542705264813802604540388579820370093189555955498906101856305880339810353375111048126713151738048583060743003606154585619825073419684098250 | 2025-04-16T17:26:14 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -41.48877 | [
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PO_1158701365953085996582038 | 11587013659530859965820389648167491061978543744678162874232969415385337535456900823348315284181555074194539207208006609660419184665354197454027511236614642 | 2025-04-16T16:26:23 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -28.928322 | [
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PO_1158790511917962259967238 | 11587905119179622599672381873669203933218769046509386983948293676030007463094330998761367423435223421797557675021515380861188720231234842455553183175199274 | 2025-04-16T17:13:47 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -76.528986 | [
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PO_1158775877678575291031958 | 11587758776785752910319582887402276790769483509733426608096956223289998394997505352859573850096723465926242576344385215017926357129294451636929774464991706 | 2025-04-16T17:19:33 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -36.077402 | [
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PO_1158723814325912062734462 | 11587238143259120627344629158621926556637016793861686592538693556469706247928063013924037328781848516745951140765951667414115281489080937896650416591194948 | 2025-04-16T18:14:58 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -28.261305 | [
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PO_1158761385175076040545478 | 11587613851750760405454786492980218713427653294124920028500913279375482668393640739744463058917566731734619009545600350640081903450289811317972555767247395 | 2025-04-16T16:08:59 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -84.028804 | [
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PO_1158702104796877915390284 | 11587021047968779153902843895312563923680486503161668827192201545207664057056883764341145135550898155741930058224049866973683553842629713118923279520838894 | 2025-04-16T16:08:05 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -69.398785 | [
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[
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-0.6813
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[
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3.50225,
-2.172283
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[
0.162637,
0.38959,
5.000626
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[
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[
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[
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2.719620123523
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[
1.675565355169,
1.57117700225,
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[
4.3798158... | [
true,
true,
true
] | H4V6 | H2V3 | A3B2 | [
"H",
"V"
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0.4,
0.6
] | [
23,
23,
23,
23,
23,
23,
1,
1,
1,
1
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm005530403_2_27__id_5809808"
] | 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_1158786162052501729281181 | 11587861620525017292811817802591727629240342041140453006772132508903507014431162193899319734825294482917374823738801904762042815863615199250114395962605627 | 2025-04-16T16:10:12 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -28.931812 | [
[
0.0008918,
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[
0.0004374,
9.7e-7,
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[
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[
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[
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[
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[
0.00048469,
0.00123453,
-0... | [
[
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[
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[
0.0000996921893169595,
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0.000012616305679149753
]
] | false | null | null | null | null | null | 0.002526 | 0.001465 | null | CO_1108143669037098500986609 | 11081436690370985009866093053040536823088960374992940365588978431059333300356019098449122324704909063930214864232696130587677619645297933540748600353701837 | 10539852190663168908584973478082210764051134911994903836455842151275937370711320016339240978417824766210637621627444406682021727681658530658161674708340781 | [
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[
0.03708147,
8.28076851,
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[
0.00971704,
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[
2.8272222432319527,
8.259527999939639,
5.8733781083166905
],
[
1.42980169528801... | [
true,
true,
true
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"Hg",
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0.08333333333333333,
0.5,
0.4166666666666667
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3,
3,
3,
3,
3,
80,
49,
49,
49,
49,
49,
49
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006138146_0_0__id_3629230"
] | 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_1158740136581635928737341 | 11587401365816359287373415188607167504266849991945017440795579477246543560643051319838559573785792314590870143769505368494331513361300162671283837633587128 | 2025-04-16T16:25:12 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -22.507784 | [
[
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[
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[
1.99174998,
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[
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[
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[
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] | false | null | null | null | null | null | 2.062036 | 1.16481 | null | CO_5917814558071180354981066 | 591781455807118035498106689060620202500215273079972696436812839125733696022570131851898617642414412979894995018449243885251451156451856223998326471705818 | 9733432622683912310054905137413636648860792950493249163662829215502189746818980062609656650519821538854735533288466661895907799558477805710595786370738859 | [
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[
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0.18111983
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[
7.84374808,
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[
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[
17.463325402873043,
4.017187577614334,
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] | [
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true,
true
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"Cl",
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0.25,
0.5,
0.25
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51,
26,
26,
17
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003859281_1_25__id_7474384"
] | 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_1158764243327820983422767 | 11587642433278209834227676676439415584429581098292504450411009042124162801835072543743459029322806181310397723639578205768811040799195213207275844739724125 | 2025-04-16T16:08:27 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -60.292382 | [
[
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[
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[
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[
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[
0.44852473,
0.6898... | [
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[
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]
] | false | null | null | null | null | null | 0.940554 | 0.517081 | null | CO_1287689914892656954519768 | 12876899148926569545197684300105426941706285472012041068821206359529072207738853781089950829440260916191569052384575908407776640835253578391893446935684021 | 5230076621893657869508408977626233468136989322494781336875726576660839160046256011583225299495539579978461172074843475655995732049587772619437766728128024 | [
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[
2.10045292,
4.26731646,
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[
0.7122516,
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[
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[
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4.583950756049685
],
[
2.5371071301938644,
1.54312524618358,
2.1548422618841556
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true,
true,
true
] | H8CoHoOs2 | CoH8HoOs2 | A8B2CD | [
"Co",
"H",
"Ho",
"Os"
] | [
0.08333333333333333,
0.6666666666666666,
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0.16666666666666666
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67,
27,
1,
1,
1,
1,
1,
1,
1,
1,
76,
76
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm007167111_2_46__id_9721535"
] | 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_1158760308408302594853607 | 11587603084083025948536070873049330750003745757255700413825800707260431534117606149367800002561283178883535033833025208215362173970305354605298640532019479 | 2025-04-16T16:25:26 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -39.391375 | [
[
0,
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0
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[
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0,
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[
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[
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[
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[
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[
4e-8,
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[
0,
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[
... | [
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[
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0
],
[
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0,
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]
] | false | null | null | null | null | null | 1.380494 | 0.496068 | null | CO_1123988302799910900376824 | 11239883027999109003768246301603872038200137782082429703139658284842173478403039531912547923274784959551973799060700221884222441130788309823435023361408098 | 1742293550714546932721624028746866958899665984105572826780669910896471978029082642246406526551776294023001073624064413176074111422146681761667004911388209 | [
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[
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3.24494624,
1e-8
],
[
7.8e-7,
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25.37080888
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] | [
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[
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[
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2.16329857498208,
19.550... | [
true,
true,
true
] | AcDy6Ho2 | AcDy6Ho2 | A6B2C | [
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"Dy",
"Ho"
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0.1111111111111111,
0.6666666666666666,
0.2222222222222222
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89,
66,
66,
66,
66,
66,
66,
67,
67
] | 9 | 3 | 3 | [
1,
1,
1
] | [
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"alexandria_3d__file_alex_go_aad_012__id_agm005635546__trajectory_0__frame_35"
] | 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_1158712715320822222173726 | 11587127153208222221737264782013651089759978048783626253373184426625095017452415335023603555536824500953880890325277047970835052056258122141949571254978770 | 2025-04-16T17:27:47 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -102.623724 | [
[
0.00099457,
0.00099457,
-0.00099457
],
[
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[
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[
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[
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0.00035973,
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[
0.00035973,
0.0003... | [
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[
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0
],
[
0,
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]
] | false | null | null | null | null | null | 0.001993 | 0.001084 | null | CO_3198837130546393976534121 | 3198837130546393976534121795805441991699348746559159715044964476537170541602440248193513835394597309555053370920642387551851916771629099596785979539073347 | 2293391561416844640865193796730108579641702772015783277874238294800513548522200712645057532010005941964937268548248042186268811789212766773400782341157856 | [
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[
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[
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0
]
] | [
[
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[
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[
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],
[
1.322173632997942,
4.123718482543135,
4.123718482543135
],
[
7.... | [
true,
true,
true
] | Cu8Fe4S8 | Cu2FeS2 | A2B2C | [
"Cu",
"Fe",
"S"
] | [
0.4,
0.2,
0.4
] | [
26,
26,
26,
26,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005250134_0_0__id_9116397"
] | 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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