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PO_1001505087841660215811327 | 10015050878416602158113273133812539607977567317715408734503714997401419204833258707154921111963298622534654689920747635750922129656987034373515647051521579 | 2025-04-16T16:55:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.450735 | [
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PO_1001503489400519751734245 | 10015034894005197517342452371129952975200085487202116891712579255381708341309934049246857068492243010228799380717177581088654477374534952702806708655168252 | 2025-04-16T19:03:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.116369 | [
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PO_1001571660971355395804614 | 10015716609713553958046144531816860056983266101207174111120049598366356063357965668632450324993712936589369143710126492303520182878819024462726281115819882 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.143548 | [
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PO_1001563598109336809877226 | 10015635981093368098772265009753418408226124915370033982328965764075597148777619553929209109589147648101751340487993776869827412255448469370528727837429691 | 2025-04-16T16:28:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.012064 | [
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PO_1001521114606864723785805 | 10015211146068647237858056587665815247721967350729690582432461483125549355967163167786035204516303731421647225698724692808390060058612181687931388102893523 | 2025-04-16T17:41:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.016131 | [
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PO_1001523938124876653302297 | 10015239381248766533022974732272101158629126944966154211697435609302749554619097919229570923106774855531865080009014047580598108226671619192583406252766258 | 2025-04-16T18:43:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.0778 | [
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PO_1001521956167974604572278 | 10015219561679746045722784964561289472754551539275152837443022765075069010764157272247014158630590389731099195658069095552309435847783092694698052261193049 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.251959 | [
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PO_1001518913607937534127429 | 10015189136079375341274291727618172546181835998396353118675251435790918510436429201666403628174161195126760348217185255406685337824337337070339181046220544 | 2025-04-16T18:30:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.725785 | [
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PO_1001512247654702387731858 | 10015122476547023877318582418659849415042690744345410706449564000967204665943019332386867493038108332246379246656802463055712623698104890215665824166027575 | 2025-04-16T18:27:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.020023 | [
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PO_1001518430561192934180475 | 10015184305611929341804758446087410539948832483126570024600000462222572913274505767283639456177144029330580129179752391309393190878184103362694952800728941 | 2025-04-16T15:09:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -89.979918 | [
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PO_1001502045236826781754764 | 10015020452368267817547646332420474429026354707854629392575366365660443045912800571119511362315512368422943714361896367208796349260605006660808055984081842 | 2025-04-16T17:11:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -96.205488 | [
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PO_1001580975234560820284648 | 10015809752345608202846485091144795833690024608210591673844887260794678545403901667161433372762548200289633489619597442561535167629277147826276596726236955 | 2025-04-16T17:13:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.442376 | [
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PO_1001552520289711143531476 | 10015525202897111435314762662370098588440133081827022775268116746773144581299777988880426401932516360576301508585916058861512525560915910972680800589355974 | 2025-04-16T20:21:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.897891 | [
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PO_1001567038353699993711847 | 10015670383536999937118477683432918802881965247307767749950738591119796828456081986104250114237255213577163248701144023241746250616901432635804118767703733 | 2025-04-16T16:45:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -8.921165 | [
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PO_1001554731474850415246316 | 10015547314748504152463163452393185962407258404254152519795157678475169869964398139908190880809024416762443965037949720543446837188547943465851813475456475 | 2025-04-16T20:40:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.915198 | [
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0.25
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46,
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61
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PO_1001523532804633831758404 | 10015235328046338317584046899028830468201809641266042231099185141185109129594012674900098429324304492682564042140686415525542831672880862932510722432695505 | 2025-04-16T21:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.899322 | [
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PO_1001575063985270926211938 | 10015750639852709262119383252336783864404454323985228011304437132868085493724482567524714153559567081409990712537577960866105342670640408228184182221148332 | 2025-04-16T17:45:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.76384 | [
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PO_1001531549662838808839712 | 10015315496628388088397125947256926682023652346788237607823116646132921800053072934158642253460058763671796915617168426752651690889531295051099886724437768 | 2025-04-16T18:43:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.040985 | [
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1,
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PO_1001506053078900430521960 | 10015060530789004305219600201881866250315595372407424608748906792130727680350593088393372576183288278452122780313413856855952646257432142959016586797320338 | 2025-04-16T18:11:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.109862 | [
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] | [
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true,
true
] | HCoFe3 | CoFe3H | A3BC | [
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0.6,
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27,
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PO_1001579233129980622822609 | 10015792331299806228226095392523859975277282651466364933192897425939467272341137455758990242077318042990246025276657059977162839509268712160907664913086514 | 2025-04-16T16:55:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.431188 | [
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... | [
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true,
true
] | Cl5Pb | Cl5Pb | A5B | [
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0.16666666666666666
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82,
17,
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] | [
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PO_1001547273266294614496992 | 10015472732662946144969928230704232417359340251782804215809747777106375557154493984275161884350803251353650623384382977641960900345892160457048856256409289 | 2025-04-16T18:59:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.702288 | [
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] | [
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true,
true
] | Ca2GaZn | Ca2GaZn | A2BC | [
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31
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PO_1001600121398212166723883 | 10016001213982121667238834768777790204968644877063330987046119709968506126654807668301368554314910447733084523454529318656294364841174641602598216310854605 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.940284 | [
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true
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true
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25,
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38
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true
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PO_1001663604221570081265219 | 10016636042215700812652192989323762799474625798042490300924816540926832041863011773874598923763838160196007511443317204779062855724869192533452383527839243 | 2025-04-16T17:52:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.756047 | [
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PO_1001655435450645299935620 | 10016554354506452999356209399575789525593858408695177399266996601357614172318502304488910404887396276253709684957573103570671361366882692863787448730260598 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.687969 | [
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true,
true
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PO_1001631757781633798859987 | 10016317577816337988599879589663139554079578799834923452648275778922384956386873432148126796885984012780699646011117659983326285812973068573299332457402659 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.344068 | [
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] | [
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true
] | CaCl2Si | CaCl2Si | A2BC | [
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17,
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14
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1
] | [
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[
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true,
true
] | Ca3In12Li | Ca3In12Li | A12B3C | [
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PO_1001661861796884521012733 | 1001661861796884521012733553739006974851034076074854917934174654087365170286035188626134325048963762035400678986906343265293314311632520742037178602389200 | 2025-04-16T18:27:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -118.123439 | [
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] | false | null | null | null | null | null | 0.564691 | 0.425136 | null | CO_9221081715237441817829659 | 9221081715237441817829659560963589415532632285793823256392626020316654434387655840188005527635733783153809490130127274404924923881144864315100470373967611 | 650046237141966537626722903161184135040543633996259018951045452925148192771387173879810580470861807393610958474595717712851983893587034243691616041622011 | [
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PO_1001647761465181426765255 | 10016477614651814267652555695854815303916458960489491454714703851169478097779555724210757817386330360041688847958509815664004525034132485004028537831261882 | 2025-04-16T20:09:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.422736 | [
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PO_1001601140203506421328162 | 10016011402035064213281625788596468687597350379505556841015403019498069522322972323135339260572436165723249171903336651969937413558217307875157860004711729 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.528922 | [
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] | PuZr3 | PuZr3 | A3B | [
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PO_1001659477677507922903859 | 10016594776775079229038598236156383264731419813702353070848739664907739030358188740056829908409240120070277717359367055761756872882427292816465663425252616 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.427585 | [
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PO_1001616028018181592228255 | 10016160280181815922282550759431735941930199632490729510556153508117152570168664900916399525590877357760695656130714124510010197584651891181071095920178620 | 2025-04-16T18:28:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.253222 | [
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PO_1001635318320267976761686 | 10016353183202679767616863098153870062932961616585623896097453093408717430578467224192382237129757535434960487971115925574745963652848088493835287838028288 | 2025-04-16T16:51:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.717281 | [
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PO_1001644364873112356434589 | 10016443648731123564345899718057780452911631534150874060045818562319992462151261080221288922771582162710859697335907797928597869948235656183402126470001483 | 2025-04-16T19:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.065473 | [
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PO_1001622342272170450531389 | 10016223422721704505313894982059629569166490621892872721470218820796388815591803427589110317704646284007416906118932473336456007425030051593276385817868866 | 2025-04-16T22:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.855594 | [
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PO_1001664724192652358733974 | 10016647241926523587339749712705609523452746460759468324618857481164571329012082795561759155286504401239772741047224907894774400653634356844782205273530530 | 2025-04-16T15:43:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -118.162173 | [
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PO_1001801001714277753610816 | 10018010017142777536108165914015190306256092251161062077836396244902535876843149653175755174895159400887661234895959473135432039245494166604510447408720686 | 2025-04-16T17:13:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -89.682258 | [
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PO_1001823849536601040378480 | 10018238495366010403784805600737265779788276523585333175273869274526968115955374016658643531057190985015552791033672576626488043702744814599065316848776286 | 2025-04-16T18:41:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.32693 | [
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PO_1001895553950426410432068 | 10018955539504264104320683219579123015513730143367315525584619823766613703330564404909377769197712229876717598842141858400713621193843224387169665421823278 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.019638 | [
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PO_1001871549490386480725500 | 1001871549490386480725500995370205428048720304880038941697916583585662400249154793403335933745499632340547374180471316181778810299557306253935725651783988 | 2025-04-16T21:14:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -107.27502 | [
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PO_1001880831798208296184865 | 10018808317982082961848658526706985850520895198511378926117565271100286813329989596580348047171352172107045198272895522903673922033644147242163855353906838 | 2025-04-16T20:56:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.686405 | [
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PO_1001827579112413291998782 | 10018275791124132919987823448357211135977833111192513791244655491188316176740531961543947814008933176514283796049709926090514315829323632585002599409372947 | 2025-04-16T18:49:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.764904 | [
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PO_1001849734828993930617432 | 10018497348289939306174329543551414640453781430975237863041646188857458511969486322106576783957903687681852273629176354997356718064535463447612646781037641 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -101.861301 | [
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[
1.58... | [
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true
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0.6666666666666666,
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PO_1001865761075513119025210 | 10018657610755131190252107364807106964541705602605685054127145978924496341342914945532098538994084327449242121461418699327440721339414387660356198642060646 | 2025-04-16T18:49:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.539022 | [
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[
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0.25,
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92,
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78
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PO_1001859400997020108520143 | 1001859400997020108520143949389984414304728414689980268546187116614489326156780783892083777927379628499519798201569455869695116632210375727521766812972143 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.000641 | [
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[
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[
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true
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PO_1001819351806436106436156 | 10018193518064361064361561895298295908695763732140195521802465370198869959642067088762838968506596382734608942197764353621056407942980053396143286117966348 | 2025-04-16T19:02:23 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -126.015275 | [
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[
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[
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0
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true
] | Fe14SiZn | Fe14SiZn | A14BC | [
"Fe",
"Si",
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] | [
0.875,
0.0625,
0.0625
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14
] | 16 | 3 | 3 | [
1,
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1
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001826724918805017786629 | 10018267249188050177866299629196026768983732373604848414565664542981425114462883433863453456002420534439449030041153076168822742882538601966295604425124640 | 2025-04-16T20:03:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.168915 | [
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[
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[
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] | false | null | null | null | null | null | 0.003827 | 0.001914 | null | CO_1297446725885061718641080 | 12974467258850617186410806505748489492097708035316422272865062459076099315475248640666885391543496216684045261400090993072382051990877757526003942627707994 | 12947899028690407137056917008640918982638677685116631581730551154421012601587760923067533234406026718211456022603519869528229797460898190360104131862575960 | [
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[
4.06777835496... | [
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true,
true
] | H2Rh2S4 | HRhS2 | A2BC | [
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0.25,
0.25,
0.5
] | [
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16,
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45,
45
] | 8 | 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_1001878367793624195693569 | 10018783677936241956935699536291353390142727312566558757691603997743949341724115437649853610477651875361711893266328650319387726567512196399506931272684284 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.521906 | [
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[
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[
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[
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[
0,
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] | false | null | null | null | null | null | 0.659571 | 0.336381 | null | CO_8804377243590856121087781 | 8804377243590856121087781411963412649143205567584011970137456873103566445692999274375560921309256132129653683186740893104980286522481391095210953632735678 | 11950620115950160682336996825859336492424019813541883124683868230269017647527026349474737114186477872969159129123516127964971691160270637387551398312043776 | [
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[
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[
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] | [
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[
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[
2.8781407875,
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],
[
2.8781407875,
... | [
true,
true,
true
] | H2Ge2Rh6 | GeHRh3 | A3BC | [
"Ge",
"H",
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] | [
0.2,
0.2,
0.6
] | [
32,
32,
1,
1,
45,
45,
45,
45,
45,
45
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm007192517_2_114__id_514035"
] | 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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