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PO_4916069742942376994655009 | 4916069742942376994655009760976816593012540284756336651661506765068707536890829343523785505566113707833997201634783255384134631779472002602813114797156268 | 2025-04-16T18:40:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.356002 | [
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PO_4916172648861293037072437 | 4916172648861293037072437364830458954052096905367352458117653638720814166763045712082184871849100941896251712746657302451040481203488070972709502620337007 | 2025-04-16T20:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.351084 | [
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PO_4916993497119560203621546 | 4916993497119560203621546510634936515271385419866846690293519770594060968628586526529449568713267529041431482080922169584010084550003545315519970956808620 | 2025-04-16T20:10:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.913258 | [
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PO_4919059420465189361759103 | 491905942046518936175910327768730915959363104263303000100423675834489847420082867270274004864645175537907784165982337607266640232549416721570040858621128 | 2025-04-16T16:50:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.602853 | [
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PO_4919527997939152944911190 | 4919527997939152944911190831835849869357016933794128307174623445231462594229366724288524929368082472576136274762213249580644023024328336517349194299631120 | 2025-04-16T20:51:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -100.841735 | [
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PO_4919558391305878299258271 | 4919558391305878299258271258296600876450979279337383886896002955929506013567934903915152512729575493725980796508495414721785825923785644119716412893086423 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.251056 | [
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PO_4919125978319328888758566 | 4919125978319328888758566197699339952107372291565234826114441650340643456686337108253833559039343290493378678572629405667758283732990975639327866039708034 | 2025-04-16T19:06:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.403701 | [
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PO_4919246873429720083866001 | 4919246873429720083866001282679102757745544367916343713143535158705029600807416140165173331409914073216127224056336720752592538616522362544823905756251010 | 2025-04-16T17:54:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.967503 | [
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PO_4919461770554959167406946 | 4919461770554959167406946399746037314791707359860925041774784513909911343658105829160963361978776177267019004536282024461869122005549154477633928908942704 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.513419 | [
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PO_4919292830171347439845061 | 4919292830171347439845061603130598670166625857769014729733918737653720988944640486885781432418729857458258526801826606259572251553484792344727349841293378 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -87.148781 | [
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PO_4919812214669666939744100 | 491981221466966693974410055348349096394857275404157293264483644238393234007173795420138273293028177502353476097997115373165275538488721022184991684931406 | 2025-04-16T20:16:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.955197 | [
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PO_4919618225888871993472230 | 4919618225888871993472230326430256554898028019394715790481663172446602915485551887426945982137028855099274674091172298061516876273728375649479962053920541 | 2025-04-16T18:29:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -152.999495 | [
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PO_4919349847981584777580014 | 4919349847981584777580014996248449290484970363706656510953949463532228459776441736655432405645491584608093180481807537406952111262345837129128209680996323 | 2025-04-16T20:11:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.176066 | [
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PO_4919952232086867085123039 | 4919952232086867085123039869932140247402069020351842543579513717913177253180616053400349581985633523594923113520482247390538175522314202883470709182783302 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.360238 | [
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PO_4919255459321436465213279 | 4919255459321436465213279964540143352915736558681691945635221483819275040167970022564135453149955083970519735736647203573882130207775862670641454492081283 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.977718 | [
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PO_4919625440875502993137243 | 4919625440875502993137243255493949793746964413469331970211411374342873764489221624494423206074694380476599323652371708825832135712436077674564302485639110 | 2025-04-16T18:55:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.668449 | [
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PO_4919700917788763309635392 | 4919700917788763309635392198262801234748854764762539992396135734522532385643923639179234989088881730944924808777152267471376435763926007120721148574962807 | 2025-04-16T17:26:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.544664 | [
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PO_4919019821071232680981061 | 4919019821071232680981061931104132126292761998248541735027044778011446746879858022645034990037662218090291125614492306871586139313537612809370649328738315 | 2025-04-16T18:48:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.13254 | [
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PO_4919796145791488721851917 | 4919796145791488721851917463776902206039788363955491127837268488301497475427377939316025971772322009286719186659815051112980091598036900569387016579050542 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.16747 | [
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PO_4920962259855627621293462 | 4920962259855627621293462752615181764629668573041766669388572784977119154638076903322006618566014477724558003097679607480736835811545405752741781809616372 | 2025-04-16T20:44:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.142343 | [
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PO_4920736577646297059545129 | 4920736577646297059545129025979312493353084954379100965700143468755770783073278871647462782880136092858551508265577318150675549176041648290084923593093165 | 2025-04-16T19:56:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.427822 | [
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PO_4920837054368872017361351 | 4920837054368872017361351119409187761031088736806251089684063995833882242855675267632974659448853379022430097577810655839575998051992517778586091355220977 | 2025-04-16T17:13:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.781212 | [
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PO_4920038485594602772895217 | 4920038485594602772895217784769078307762473638333704424313146271228810924277096649950502672737311036201830330123185178784714329406115478915018894072479667 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -196.347457 | [
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PO_4920930344367652672024293 | 4920930344367652672024293514411681033822369072732206512510735914533260218123508442038635531687140675124753999145671001091867954686926218915784242636196521 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.924517 | [
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PO_4920506577770001777594080 | 4920506577770001777594080420902238219373011148224126951605076763162954058308449503749064373265797140366605962653752826980190279084535901426397571182755242 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -96.431562 | [
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PO_4920350867448426573374364 | 492035086744842657337436439819280979012492109555868555681738821516307954609046838284875490171008151079275867968445691493088776936103912448717772352225012 | 2025-04-16T15:45:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.43985 | [
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PO_4920060505208100892874479 | 4920060505208100892874479768358023547989542869335069378734705678827096849446141212342499732990961431163459078073196691254479118287749041355637611659571788 | 2025-04-16T16:57:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.915206 | [
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PO_4920923469460967324843581 | 4920923469460967324843581181824383182471667468945403735148098495662105482668665174986979996950100777574361639130801683255656586739683266825206754319460437 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.749857 | [
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PO_4920660865126498563765160 | 4920660865126498563765160071480660749831859727337343284659319674936159771069247219549582018776558656001817503382022256887748027896443847634177383478762083 | 2025-04-16T15:42:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.539126 | [
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PO_4920767595442890435100066 | 4920767595442890435100066935111815964874981933722827377838280965285392558541339869766779439077423431881546592378466957688353844832574374555061224186765045 | 2025-04-16T20:16:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.773518 | [
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PO_4920642063074922729186880 | 492064206307492272918688007051345590784819732724299696430044349477073505459815817468697895326022148340658990615747953631790273104492617673636004466237694 | 2025-04-16T21:21:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.901411 | [
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PO_4920039941084903378078042 | 4920039941084903378078042640232738693597868495748731253370284472993534799519715757199643679719397747327475444686317009432126079495252031588590471245964463 | 2025-04-16T17:31:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -133.161396 | [
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[
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true,
true
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"Mn",
"Pt",
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0.6666666666666666,
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73,
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78,
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78,
78,
78,
78,
78,
78,
78,
78
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1,
1,
1
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"sAlex__agm005769456_2_123__id_217152"
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PO_4920859507302809675305687 | 492085950730280967530568706641736223783901860635097924712753592612519993031361789848952556998365745688166942860232174720813494487041133024722884530199954 | 2025-04-16T20:31:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.094593 | [
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46,
46,
46
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PO_4920306799186352522997449 | 4920306799186352522997449998202609482046662126998763632835604749310469819680994434695689169189674939459487705293510033840698512076122953590491870229634237 | 2025-04-16T16:26:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.389798 | [
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[
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1,
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PO_4920304759844189058650150 | 4920304759844189058650150067189431675788367613872253960782911746650497715524816553466464122500523630837713099831071512998097161695691563613613782307866035 | 2025-04-16T20:51:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.335103 | [
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true
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0.5,
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93,
76,
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PO_4920042890736595710377176 | 4920042890736595710377176875933313401738191784858261520011623972597755425579391914818279518036080235573012809980638416311609938640458278190889846879603549 | 2025-04-16T18:07:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.044138 | [
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PO_4920101380376274027759396 | 4920101380376274027759396445613497815673465668116036688232578201259687059875584059691775857399055610507813754237191184068109753586420106893219050526383218 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.676481 | [
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true,
true
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22,
22
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1,
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1
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PO_4920571059186336531524170 | 4920571059186336531524170473590815346232122952007288323087868867242313765342722549704935879419494036503040376378425524750105017334939324946327245448982686 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.99896 | [
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] | [
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true
] | Au2GdHf | Au2GdHf | A2BC | [
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64,
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PO_4920050101183857634294101 | 4920050101183857634294101260617104609120929869970218473154433357107917408886080403076425745659209980747921502903704306930291730616168463392612220470506859 | 2025-04-16T17:17:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.591922 | [
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[
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PO_4920222461752338273209453 | 492022246175233827320945375626403529834248671369865139966477988574840854003730133474430868699663365325516158581679522872710579504564141186457334362375011 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.244145 | [
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PO_4920093409494926098737845 | 4920093409494926098737845513612568587499174911064042192426053297902549452716488194389865488531644890687576427910423436383973557480899710571539640210919603 | 2025-04-16T18:02:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.043584 | [
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PO_4920679785148065606716069 | 4920679785148065606716069218362262974483333777276049226959495848974034007533551455482043656366959262900577534841297940104395701114969822850445066541952941 | 2025-04-16T17:52:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -78.345788 | [
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PO_4920669130932116589339586 | 4920669130932116589339586777661894745116510921592827792362409629315015023634895195810153072322329635599784573232555483823855311551398299373241374327779643 | 2025-04-16T20:04:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.18877 | [
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PO_4920659952550835707917735 | 49206599525508357079177351410848999637827671425297301221166827405243630260751357567611280627991470053009334853541653217245071566243099983720575884969006 | 2025-04-16T21:37:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -85.998568 | [
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PO_4920991147519474881904504 | 4920991147519474881904504636687930586020025371958762813781291183888775804992289316758117368326701284979649531383803577228836398383155489535172429139970815 | 2025-04-16T18:22:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.620518 | [
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PO_4920277900188618351604900 | 4920277900188618351604900972557487272874844646419059339827860068597520159375556969743392609865707127305848904067738534017828857316216202443211724623490846 | 2025-04-16T17:21:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -83.949713 | [
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[
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true,
true
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PO_4920315090496534595324801 | 4920315090496534595324801457827065275577631341125360464672048627985057885002095809888529077905126083402680949193578149081706108503464860125496565708251802 | 2025-04-16T15:40:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.855379 | [
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[
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[
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true
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0.6
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20,
58,
58,
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30
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PO_4920148372905739333586818 | 4920148372905739333586818961083449462398378407435209424425829549716099909108616711904261706715424915003143059301049838661666117728924610444818896929818121 | 2025-04-16T15:44:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.50733 | [
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true,
true
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0.25,
0.5,
0.25
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21,
69,
90,
90
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PO_4920845305312610209152019 | 4920845305312610209152019646247252821695992659479348637291430332736121666020037044851097248344174152237571002756734043318675568985679850164081223672374163 | 2025-04-16T16:48:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.64721 | [
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[
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true,
true
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1,
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78
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1,
1,
1
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PO_4920057257757475658983183 | 4920057257757475658983183793466123046555584616342110390808975487779608452477604308476450584605592523289127760266266782778144735855230846726398586464091115 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -81.367573 | [
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[
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[
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true,
true
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67,
67,
67,
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67,
68,
68
] | 19 | 3 | 3 | [
1,
1,
1
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PO_4920032661515231541221002 | 4920032661515231541221002581778681130128905644586348674280399846154400103420311669891251809892507535998296746488495210866300850320890670085260624219192366 | 2025-04-16T22:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -80.368316 | [
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[
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[
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-0.1... | [
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true,
true
] | H10In4Tc4 | H5In2Tc2 | A5B2C2 | [
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PO_4920084612444251877464113 | 4920084612444251877464113080948179333772095725250859597888255087154653771014815295016583276981554114427942323217362201613660224731332792360389412102818381 | 2025-04-16T17:57:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.240701 | [
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3.... | [
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true,
true
] | H6Rb2RuSi | H6Rb2RuSi | A6B2CD | [
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0.2,
0.1,
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37,
37,
14,
1,
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1,
1,
1,
1,
44
] | 10 | 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_4920654218980125228848179 | 4920654218980125228848179011249735344792537073134049860891587234830572896478522781458389501649415124450087471374383840848735361767798811708970685691727564 | 2025-04-16T16:33:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.480923 | [
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[
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] | false | null | null | null | null | null | 0.005974 | 0.003484 | null | CO_1021234586561249505844884 | 10212345865612495058448847936841616967919200685353110259199707408012581134528658459365517991964374534092795766376234610889975651204740227297001712313046619 | 6110139667150635452924391414564332464293402122129421285826434086565375971274819497693040728329510149323960032440309051203752036069040508283655826771076257 | [
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[
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3.252894767931521... | [
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true,
true
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0.25
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60,
60,
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68,
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80,
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80,
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80
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1,
1,
1
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"sAlex__agm003351374_2_20__id_163296"
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PO_4920448882145246070667954 | 4920448882145246070667954851927369908728865560333057521221066246134049346983092487819663767980935844907071115556577015365180849533093825871739492972523870 | 2025-04-16T21:17:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.565423 | [
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true,
true
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37,
80,
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80,
1,
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1,
1,
1
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"sAlex__agm006063247_2_239__id_310554"
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PO_4926785230370738752596455 | 4926785230370738752596455693128344871714255279050551008318072630114276854393928444156353415476814345274758434023980532426582987697353606751792373495751237 | 2025-04-16T19:05:33 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.072435 | [
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29,
94
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"sAlex__agm001847704_2_37__id_329907"
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PO_4926177327516889855292421 | 4926177327516889855292421565322986314089848620702598180977833626677211832493250459069349752546433688894483108268260653409485193563718570585200586282442194 | 2025-04-16T17:41:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -146.316285 | [
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[
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] | 18 | 4 | 3 | [
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PO_4926354491174748261415649 | 4926354491174748261415649383963610844493777817980188946016808250178262105997467210808922185689376699884302093945392499939367014558668000339897930489880534 | 2025-04-16T16:00:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.646955 | [
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[
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true
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0.4
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60,
60,
60,
60,
47,
47,
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47,
47,
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1,
1,
1
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PO_4926574820074335561818146 | 4926574820074335561818146883619763228244287292831890214441741403972224635928022933873178487178281211068189263870384004239980402326200658673041800019066701 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -104.220259 | [
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[
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-0.19151... | [
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true,
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] | 9 | 3 | 3 | [
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PO_4926922769468588944587333 | 4926922769468588944587333418141064266574559760795358109691202412993537763385415378479196454327374083190256504952220756639574956212991511541356992103695606 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -97.170804 | [
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[
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[
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true
] | Fe5GaTi6 | Fe5GaTi6 | A6B5C | [
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] | 12 | 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_4926142944857585197430597 | 4926142944857585197430597607593665348431862241629152034310507078773330124318724272101792602487330117410786017714183464381946730453660524284283660915491389 | 2025-04-16T17:06:23 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.215871 | [
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] | false | null | null | null | null | null | 0.278476 | 0.139238 | null | CO_9874110872404937987107964 | 9874110872404937987107964913621899957605410620511316232222626789526143256648202481875538962134618192954780473242197779920350264867760470737900690962671706 | 8738100989122850643531071281039925742256899697474268037249281316317554799321950798828574677380607294521083301079085298038878204109534890612879653582270112 | [
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] | [
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true
] | EuKTe2 | EuKTe2 | A2BC | [
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] | [
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0.5
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63,
19,
52,
52
] | 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_4926747939513308265671226 | 4926747939513308265671226965400020482270984631588718362257667873324172199355963862860832834022748111618729549774012245748283866253571625114549134140617821 | 2025-04-16T16:50:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.241912 | [
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PO_4926951439108378899270293 | 4926951439108378899270293844263619177805412784077083860935153665967340076804406725892857523359807190001689767195425527346249017509998736955412823108292647 | 2025-04-16T15:42:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.393106 | [
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true,
true
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61,
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PO_4926421820312600558359041 | 49264218203126005583590411468052826228818312572540412439479076546554110018987539608589296824166938563004615176490627575458385537856147025189626287448078 | 2025-04-16T17:03:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.814769 | [
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true,
true
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PO_4926323402207325408096892 | 4926323402207325408096892597587965564334268114151306002466290879853317302546560534631904948004561707667731968428049511377226103269284343516033843492354746 | 2025-04-16T18:24:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.515564 | [
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true,
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0.25,
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0.5
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21,
21,
13,
17
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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_4926644053496933083186524 | 4926644053496933083186524147836463167526174623428609038272378908541088443850819285505506473548404917203498487067035749956320293588199832484450127485913901 | 2025-04-16T18:30:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -102.821816 | [
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true,
true
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PO_4926832146874863954193321 | 4926832146874863954193321752850409115819003554041488418096942804464543279263957777455601756845998265275459050424828142251439574363011276981626198560023678 | 2025-04-16T20:04:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.066007 | [
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PO_4926777749959792216688300 | 4926777749959792216688300003094299690696017084933544173138954417240216230913584220536321444437182347011800328501906560002405365275241241835040207165908363 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -72.375515 | [
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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_4926289925920584949351097 | 4926289925920584949351097711848433425249319247240205019930379683966508918510791204308949679785276065381795081017156470947459051904431804947416304169636003 | 2025-04-16T20:20:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.31215 | [
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[
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[
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true,
true
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21
] | 15 | 3 | 3 | [
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PO_4926385084513575762439378 | 4926385084513575762439378334811311447655011562434201162942475590220238678060944612201397073029331681355981473076754916781155932985051331988541885057603800 | 2025-04-16T16:08:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.427649 | [
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[
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true,
true
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0.7272727272727273,
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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_4926838434580460710435349 | 4926838434580460710435349881417115143250517443833288352227877152664496384027866946771235877022156754501311270006430131024373565857918688254998427475924635 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.223267 | [
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[
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1.323... | [
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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_4926646672838666545964202 | 4926646672838666545964202822043969983276429748939650378427795781069464987182356271028270583826680904760257462184588529169347832041184039959279943889123392 | 2025-04-16T18:03:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.016253 | [
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80,
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40
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PO_4926362136303901277125512 | 4926362136303901277125512659714639448666325087577514848299157046471430179131235270039019512784677230442587669553070180215497887049306800997539176207029095 | 2025-04-16T16:29:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.660762 | [
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[
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[
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[
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[
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1.4495533630513906... | [
true,
true,
true
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"H",
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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_4926543158862286375353315 | 4926543158862286375353315862928983049766713446248557629841891173744386310293283961974240457588447751002666616183675812895174071044351182649278406531865545 | 2025-04-16T18:35:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.355799 | [
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[
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[
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[
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3.5372546758255... | [
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"sAlex__agm005734943_2_25__id_194066"
] | 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_4926737831843000363756178 | 492673783184300036375617821611261582267034894965662841460123143133084449540062381459759384797798871546137239255795404189627020566720180296376520271076442 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.299327 | [
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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_1047116477182750752426161 | 10471164771827507524261614707293256146625391389987828499270937524076009995338874055317002577096307705313608126310820331402782150204194752516729618045345960 | 3769280307377677406155193286883488102213588508195947013320722090925829392552248545623173009381537648869635245726893459536654800088851681590854017473847039 | [
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[
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[
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] | [
true,
true,
true
] | CuDySrTl | CuDySrTl | ABCD | [
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"Sr",
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] | [
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81,
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66
] | 4 | 4 | 3 | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
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