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PO_1000891968171434195106191 | 10008919681714341951061916470451936215497243968885595015425853788959425910007695424226732277227797549106838546250288824189520308359263693114919256882419328 | 2025-04-16T21:12:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -157.173549 | [
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PO_1000837410335107515792168 | 10008374103351075157921682044259481850637906092571030669348166406241093088779915180804846251508158549427573533520623145975056205457900672088168041974515619 | 2025-04-16T21:13:40 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -53.573002 | [
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PO_1000882130939598527800172 | 10008821309395985278001727738817014414563958511744655213857839948562106811086183130332637566218809483822208686337314231613898374745092493379184683651204978 | 2025-04-16T21:13:01 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -59.330759 | [
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PO_1000815025828738837580021 | 10008150258287388375800211974460207143712669171558937128069409978715462355771277000532433303229088535801097610385154633424150144954946598623443895097417666 | 2025-04-16T21:56:50 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -47.914128 | [
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PO_1000845079655386389598667 | 10008450796553863895986674924600335686378872018178986300102669121275955432368252618644285019577217631228317727892876560182957631937094677786668392382249069 | 2025-04-16T21:12:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -32.999836 | [
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PO_1000842849062512013064533 | 10008428490625120130645332465197373227106468009239386126826242035991335314440832678005703833268083078234773766720883076093975899158876637639969879843006852 | 2025-04-16T21:56:50 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -12.835797 | [
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PO_1000848929071077624736104 | 10008489290710776247361047087228375307364325244077992853663101087966199531559853195482258225820229343163034512088882284923887382807424158117043505981756530 | 2025-04-16T21:13:40 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -28.422746 | [
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PO_1000875942477646412421139 | 10008759424776464124211390115049629158842450818267627211992957965771005371890969939474176510092502603874672724609345621062325711041388880824640135335159943 | 2025-04-17T17:35:57 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -56.355271 | [
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PO_1000833866734656762184192 | 10008338667346567621841928127203010233011478690968544391565435616850263878484085632178161423600635531355011979078682578289902758829788979580477833773586779 | 2025-04-16T17:11:09 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -13.998113 | [
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PO_1000867483107170829952446 | 10008674831071708299524464375718843186326721201966265399620362305295468340717190028978853266892948426187336987870016305892201266260681578578141090429674658 | 2025-04-16T21:51:00 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -22.223139 | [
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PO_1000820180879340211664855 | 10008201808793402116648553914271222383097024595185009987316617467933032601016609513664117771655984499848102595334231861690043159284701110372010002818747382 | 2025-04-16T21:21:56 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -47.909596 | [
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PO_1000804743238919046821239 | 10008047432389190468212398381351334270414741970766247389534358626476850788001101986846806419930399501853771141887272879591153303271135168992150089142746937 | 2025-04-16T21:21:56 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -33.959824 | [
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PO_1000830835410001606906390 | 10008308354100016069063904838825990298295695315121778299627616399163353014265502981324687802560196966752263467848412104655006891525834382581759123399893350 | 2025-04-16T21:56:50 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -34.64854 | [
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PO_1000877735241852434284192 | 10008777352418524342841920566529940555773567822166539168867089096161565363219228911419128761391673961112134152116232680220153254500274682124190590487099766 | 2025-04-16T21:13:40 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -74.830089 | [
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34
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PO_1000801134755182238115829 | 10008011347551822381158291133855366272356998220240387274895110923133478048926288375042990280668843575440586290542255215528204429743710167935485788578314866 | 2025-04-16T16:07:38 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -10.913558 | [
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true
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37,
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PO_1000881150120825876533600 | 10008811501208258765336006786349035446725793665921009044865535008568667860664986347652745622825031604402717841071628346426779331235706054864399752733227794 | 2025-04-16T16:08:27 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -11.754907 | [
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[
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true
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PO_1000877573970299125650616 | 10008775739702991256506164242485393165796354665978274938876923725261549460487071835332520716815217643985916444084103016098811661941088162989708028768765743 | 2025-04-16T17:16:57 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -24.775157 | [
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... | [
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true
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PO_1000803212952912906326920 | 10008032129529129063269201601020055102495323764453299578919399192366133263555145810449842314060497867398354178676936862760506658771352199671577353202703487 | 2025-04-16T17:42:29 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -89.73725 | [
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[
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[... | [
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true
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59,
59,
59,
59,
59,
59,
59,
68,
68,
68,
68,
68,
68
] | 20 | 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_1000838815206761290261834 | 10008388152067612902618348669931840990740201982610172773907223168772146190194939442378250000664817788845265339577927842060845324668704878997131551122848419 | 2025-04-16T18:01:59 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -97.810229 | [
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[
0.91807129,
1.18081... | [
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] | false | null | null | null | null | null | 1.539109 | 0.872388 | null | CO_1142750586204242580866544 | 11427505862042425808665442678045671260277198300124094438053361836385612361061892573807223413461163136799060742977710581009049437733724066096688697889925200 | 8291025259199011295978238767477814568470237817271480727131853902034681600210820464744671126723388260105551762074325415813472160490986722087052757905832106 | [
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[
... | [
true,
true,
true
] | BaK2O7Pu2 | BaK2O7Pu2 | A7B2C2D | [
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] | [
0.08333333333333333,
0.16666666666666666,
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19,
19,
56,
94,
94,
8,
8,
8,
8,
8,
8,
8
] | 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_1000871899190611511342148 | 1000871899190611511342148973990379324948921268109776083705429942317521346156446823179821458157236264897252771926761635496778012128508782942969700661233124 | 2025-04-16T17:09:36 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -99.413134 | [
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PO_1000836784573653381972170 | 10008367845736533819721704912164253391345193353468713664674450217957304995842803058400314306274063596393166228741180544931858316503220574519692764507805787 | 2025-04-16T18:01:58 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -70.151208 | [
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PO_1000869804055895747806263 | 10008698040558957478062636580660397824369009873391913685027880379706202850288182445336361800653759614482911510825581089853350327264610757635150433055115967 | 2025-04-16T17:09:42 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -12.848389 | [
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PO_1000874584602997583008158 | 10008745846029975830081589094586253678495319833904058232794171922980338078062571733412200927076296656279336441792938752873005543788528246580746346244005641 | 2025-04-16T16:03:49 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -63.852645 | [
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PO_1000841614339491570228099 | 10008416143394915702280998854096096599667767052462824641236068436473135198316087195435531158117998922307393392119512976386074786142706178912300301299297794 | 2025-04-16T18:04:13 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -35.273624 | [
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PO_1000800513189959122728490 | 10008005131899591227284902066842707386004227588924957102818556512227489947579700464872802365137967407762306796636101994236759119199547734377750143062986175 | 2025-04-16T18:05:35 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -29.024728 | [
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PO_1000891864733253217194379 | 10008918647332532171943795298442570131395489112802569052136889340603449990544477842159228256526283892207491583153853479717195968892105180023237514101301107 | 2025-04-16T18:08:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -68.283151 | [
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PO_1000880083032440082460734 | 10008800830324400824607342340819894539601698259535013197770159811476691646673751168182414448388857625396490686151988843242165076689729809853371773844202574 | 2025-04-16T16:07:22 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -14.830372 | [
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PO_1000896297447137184697539 | 1000896297447137184697539040458946047611576100584932605358336939479646650995938814686047421589548650775372740940392558178056004631422105328050432646109746 | 2025-04-16T16:54:00 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -30.939743 | [
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PO_1000806461111272650838246 | 10008064611112726508382463273144099205779679005665685128455496313372130586461047878271054434916513474710895616398457131815360847216678322205261541500507648 | 2025-04-16T19:00:55 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.732711 | [
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PO_1000812169246205519976626 | 10008121692462055199766267531363809378472726761857651334645410887629200954030510548505746035116883200593214273826264847021354711622476699663717482943015841 | 2025-04-16T18:07:29 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -27.916304 | [
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PO_1000849711956839066403728 | 10008497119568390664037286250148443225813648168228992687441201860661845723500058013841284119652303133068364092887922769099148328922647372804479483441981858 | 2025-04-16T17:06:11 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -12.406397 | [
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PO_1000873708591814586453943 | 10008737085918145864539430240428865249162075065110901161066475076266420371539142451568755766880495119487975308220978020174481800641670562487369704702786409 | 2025-04-16T18:08:56 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -28.402242 | [
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PO_1000805560601388611153208 | 1000805560601388611153208898058759374344893647016527823610285640065298638712586176712839699802488640984400612225297507589048185171981133889020617335488892 | 2025-04-16T18:09:42 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.162285 | [
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PO_1000829092826591521813216 | 10008290928265915218132169284385898984008700960741683269864255169132962863816396955702035630591766362351298031180296679141760727694201160346078559322970231 | 2025-04-16T18:09:29 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -55.40498 | [
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PO_1000859731384266221961631 | 10008597313842662219616311544038887573440603283558468364712176212607929436601571378507441497583815964999626680276430281171827432666946057280457846204737687 | 2025-04-16T18:07:48 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -26.40586 | [
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PO_1000848435208042480560861 | 1000848435208042480560861639535201593149985207810409276494342894082855775279236848686369565343243669544505427990125014753761103539113757740312358587049088 | 2025-04-16T18:09:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -38.530945 | [
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PO_1000870920295248739751247 | 10008709202952487397512470387409643610718694416587508837948587071523450023033872922972869410203156362042376034848017022102964462575972381943332849982512811 | 2025-04-16T17:56:50 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.439462 | [
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PO_1000802966745990298260725 | 10008029667459902982607250420026105948404963819035787510355976764982704232492389853842082659698377090535018327587751475407255648578848716371126963980413080 | 2025-04-16T17:08:48 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -28.917741 | [
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PO_1000881659215592907232878 | 10008816592155929072328782625842599622422335096610225336949618167425986503882838851089954695289659928943971058571333365002441816509181204091319332496386362 | 2025-04-16T18:11:21 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -14.962326 | [
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PO_1000802148994175627510661 | 1000802148994175627510661101586451809273194449314253367925847094895771013712422592588480177928912282416549833515026129477899725949595418971416155499842009 | 2025-04-16T18:03:13 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -58.497179 | [
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PO_1000851636293787883427743 | 10008516362937878834277436834328802228983268761958870980572839526561969026602446671227465392406134897237822335166392162689252840669258633829797859611192287 | 2025-04-16T18:06:12 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -170.258304 | [
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PO_1000836110970989023036193 | 10008361109709890230361938649697703066277624287902671379864707535177058300920811661504905977100757076502747166528574630032437413269802476980723518082941448 | 2025-04-16T18:06:19 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -35.447718 | [
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PO_1000875908829265781351015 | 10008759088292657813510159838324363628498607250513452247775854741120767434830010298619609857773102412183839920791670400148125409101191754369889852167207453 | 2025-04-16T18:07:53 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -21.070915 | [
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PO_1000811219512071200639857 | 10008112195120712006398575942712799661810372565284098982658921780394314361739395151721955620717883752759954493608641884212837431022994534974785055226280868 | 2025-04-16T17:08:48 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -22.943425 | [
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PO_1000872622432604278061726 | 10008726224326042780617268953834833356075946618082904883782215363415619691221898812519888157894579956411580542361060448196462006940008885618999951401799191 | 2025-04-16T17:10:24 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -38.68178 | [
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PO_1000844705460765767336478 | 10008447054607657673364785908641993231246329353237366235382838539299085480910597189115205810142364712402511937503780491770382018046232538064811353136255281 | 2025-04-16T18:09:37 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -22.509202 | [
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PO_1000899921062234341134347 | 10008999210622343411343478951561762285320604366575763647314576092901301672307979709554802135262267564117320804528969886349731596389658240727951655858970514 | 2025-04-16T19:00:55 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -22.545791 | [
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PO_1000859061387074224639373 | 10008590613870742246393733134488398009796080916631363049801999915061915651038525575707287558488055965084310694545549717434931494603601081246773659735222883 | 2025-04-16T18:09:37 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -71.622645 | [
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PO_1000886171845592658519764 | 10008861718455926585197641780395356245393537947184247734036806888527376161457497160216853694122647860449840553563337033155142791502070894081631271151818174 | 2025-04-16T19:04:33 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -16.527536 | [
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PO_1000875463462777967421806 | 10008754634627779674218063213308130319748408450656337652113752375677398871700907167807500725645392681148568061495177166915068963536765355709149384258032053 | 2025-04-16T18:09:14 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.730416 | [
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PO_1000826791210489172556976 | 10008267912104891725569765717004430273349770295880143292569267073505242974987860552824216227265522563009287761102357574871267746565336010597788582725210542 | 2025-04-16T18:11:21 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -65.284073 | [
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PO_1000884350048430943177375 | 10008843500484309431773759680520741731862357063677878505650981612912271041047294624936858399079387201404323148169890887226585243380827826233215270360287744 | 2025-04-16T19:01:02 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -55.941122 | [
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PO_1000857164190915517411002 | 10008571641909155174110026961627176389821897743816023753863845655879368437998085625752385740540458381933230532569575385549704963131277190675864059139080322 | 2025-04-16T18:14:35 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -46.221486 | [
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PO_1000886972383050436113169 | 10008869723830504361131692642376088460397848923608742300425752551621335239745901990617826402468456916897265543905841378236071500647416182147729957085150371 | 2025-04-16T18:14:37 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -53.704515 | [
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PO_1000875317541883130492307 | 10008753175418831304923078040646614731647867726526490637442857363270353659715676334541162232690882579152826448766049735133046151326215242338656243105124109 | 2025-04-16T19:49:39 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -28.237567 | [
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PO_1000841726499548420613892 | 10008417264995484206138920620537241766068185409660154158520983878612558834923597774998995462043437070598271140299425224682906788162058774276636560244817556 | 2025-04-16T19:57:28 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -50.292005 | [
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PO_1000899607845314963824348 | 10008996078453149638243487936028103849306104925027172934375558934424005187209314824357562650862727161736511458371291711977090262668819474085338949072821503 | 2025-04-16T19:57:30 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -34.420526 | [
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PO_1000811427256385394453034 | 10008114272563853944530345528335308589139140644628984236239225845203609284401405957957018197754179981728996839916884961637447659435362493147068523419423004 | 2025-04-16T21:14:40 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -32.105235 | [
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PO_1000861472312972795057151 | 10008614723129727950571513250015898982810867510115657484346243205016770475043929559111111746588825167099991862061478711394458796118996048309672173775956446 | 2025-04-16T19:56:37 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -58.785228 | [
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PO_1000887162248937575124403 | 10008871622489375751244033662935029975702768280898722846335604097684563055819430668213509941356372565157079680195242411205575549095829462219158309161678537 | 2025-04-16T21:12:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -26.021452 | [
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PO_1000881255453567919925352 | 100088125545356791992535276461887394002771506801511699835441317222276460339887368736861613081921840222855686643839940769072999421091541209150879178757750 | 2025-04-16T20:03:00 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -31.782041 | [
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PO_1000871006210041916697282 | 10008710062100419166972823019160822437408729741148417801667987947453379848457660729085580999637560326139782507823390534073420420341517255366578854460094151 | 2025-04-16T21:14:40 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.147541 | [
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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_1000850920818644818204521 | 10008509208186448182045212023489913914983454898900928420969022862138978479835741177340723308096663975984673336399012650714187005741782438609513637769857391 | 2025-04-16T19:49:42 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -23.835504 | [
[
0.98204928,
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],
[
-0.14176074,
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],
[
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0.03061355
],
[
-0.04960318,
-0.0021... | [
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0.0028671789554052143,
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[
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[
0,
7.7337605,
0
],
[
3.86688025,
3.86688025,
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[
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[
... | [
true,
true,
true
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"Ba",
"F",
"Zn"
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0.5,
0.25,
0.25
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56,
56,
56,
56,
30,
30,
9,
9
] | 8 | 3 | 3 | [
1,
1,
1
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"OMat24__agm002828606_ABC2_33_spg122_0_aimd-from-PBE-1000-npt_9ds9zg_17__id_2663325"
] | 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_1000886211333559961159065 | 10008862113335599611590654045117688342457243121096342855156418382585537700553085933201549751401700108099143022189065870933101323974351022642088035582693581 | 2025-04-16T19:56:50 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -13.939701 | [
[
-0.01482862,
0.18669619,
-0.14182117
],
[
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-0.16413263,
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[
0.16116185,
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0.04046808
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[
-0.19481783,
0.14074271,
0.21343267
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[
-0.02174321,
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] | [
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[
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[
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0.0008670614007002242,
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]
] | false | null | null | null | null | null | 0.321428 | 0.203683 | null | CO_5955171345661349919960162 | 5955171345661349919960162256326079015144730274792804896116251063032789747166164089147890818076851889211740523448697848196237980481051056298137435259861847 | 7322883795405672167931755121449600080160721651490593601170349364696432467223932992228854278960984259627296020692182563477349754582984603671384177709824324 | [
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6.07215295,
0,
0
],
[
0,
6.07215295,
0
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[
0,
0,
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] | [
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0.169906004681481
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[
5.99461647527239,
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],
[
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],
[
0.1341674376713135,
5.841936014800998,
5.991778776034266
],
[
... | [
true,
true,
true
] | AgBa3V | AgBa3V | A3BC | [
"Ag",
"Ba",
"V"
] | [
0.2,
0.6,
0.2
] | [
56,
56,
56,
23,
47
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002619199_ABC3_0_spg221_0_aimd-from-PBE-1000-npt_x03ag6_24__id_1574417"
] | 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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