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PO_4909157957447570349913678 | 4909157957447570349913678881049016036023717869759590151379506079678001542936183736590746766684648716660848029580453303208917681881344816355242489764646313 | 2025-04-16T20:11:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.273119 | [
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PO_4909984976150799983038437 | 4909984976150799983038437863216389924631040803321360233411978741903390224149513291308122683510849345624312000737746555644821372448152138519936356130302506 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -169.590119 | [
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"sAlex__agm003238671_0_0__id_388875"
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PO_4909967192844856552829729 | 4909967192844856552829729984623454428535175986169693311636372316193734753441733119758071215106290819739009583991761087450820137567548188424248772993243981 | 2025-04-16T20:48:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.407623 | [
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true,
true
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29,
47,
47
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PO_4909091594488071810688111 | 4909091594488071810688111138804017905124154556200145182012413089686423808931383048286826404152734843130847753239037020360451993738116348657762452816650193 | 2025-04-16T19:03:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.050948 | [
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33,
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"sAlex__agm004312237_0_0__id_460697"
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PO_4909039936865638290956191 | 4909039936865638290956191300385803815864497755111977572570779194921623376728217758460232010553955109765062560814362947348191910522000031560211654927111643 | 2025-04-16T15:45:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.907613 | [
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PO_4909829774052691375257669 | 4909829774052691375257669576458581707689961599002201419052322372856176433392709667864250457982093808558016637892374453396174657857585732570392683320742291 | 2025-04-16T15:44:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -95.637611 | [
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PO_4909316603247115608364897 | 4909316603247115608364897842296455210276384237106390833005393289589167766184808541346634734860544363167670578568836334830900136861602722294603732913161517 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.260467 | [
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PO_4909014413338691567233784 | 4909014413338691567233784558623217999653989115220940774652723890873843192294666046622018080334425109375205461425383807313091447188414903952085344327541621 | 2025-04-16T21:22:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.56225 | [
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PO_4909480621568781351724127 | 4909480621568781351724127430052903457275586927207643927334319904878421116996667790176880803702218255304128898971417622531974663675420924374226612273168589 | 2025-04-16T19:07:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -60.4363 | [
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PO_4909688661728550443768506 | 4909688661728550443768506857108172215354589101559698031603435981158440773963668405750272069153878552094000121339298333797949405772584717299694039549773802 | 2025-04-16T20:11:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -99.005629 | [
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PO_4909217497771843123207000 | 4909217497771843123207000468168983470947964279037530731552329214937592920066564149780278391522694303734102557854861349926454462327542371243570993210914521 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.330133 | [
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PO_4909498429762057885517402 | 4909498429762057885517402941395436502966075682149009317113152977220029184418122110830825312722700543062258809642781045018866678516369683463389503592469353 | 2025-04-16T15:14:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.970229 | [
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PO_4909734655517610843225448 | 4909734655517610843225448530509060439338963790738646037402462337155341485421957434789350644910424638456747823388068871697794479288682660534843407689540881 | 2025-04-16T18:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.973299 | [
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PO_4909483070685091037612218 | 4909483070685091037612218287666336971136621945246252037522918641855782122303864614593080440231843894662690927669357985426558473684611556671461703392832817 | 2025-04-16T15:43:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.098619 | [
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[
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true
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42,
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1
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PO_4909976515739867196449729 | 4909976515739867196449729025405579803053377309411765991073403450016530625146376018762672482813966168534060656795312070467174269394200115507606889995427415 | 2025-04-16T16:46:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.018864 | [
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true,
true
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25,
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1,
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1
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PO_4909130495039471370477091 | 4909130495039471370477091336568449879439423301813849885184617202313096592524152080307919718301684834092520437454124625715906075786163756516806864099173230 | 2025-04-16T15:45:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.264333 | [
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true,
true
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81,
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52
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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_4909477100122465180597631 | 4909477100122465180597631945784651865649649073780465419106590150075342938692042221546786006528388519418379683257388823306358771891087667405440315443815298 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.363819 | [
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true,
true
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44,
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3
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1
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PO_4909453316129463823777465 | 4909453316129463823777465189820058930947700392072201652244786162637379361836454215939170837973808936411164341986032575944862229969742982483440149837699949 | 2025-04-16T20:40:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -78.254944 | [
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] | false | null | null | null | null | null | 0.051257 | 0.035658 | null | CO_4690434851070460849475766 | 4690434851070460849475766252968504634367924368696538996599574355766198902832736784304086635455319258828199697681685574609340896090203719318903786206546085 | 11168271843467036946905260747313112866607249701457138680443755903379157466073675165940422919483955959428171960937111205985374221303566643776279382935257885 | [
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true,
true
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13,
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26,
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26,
26,
26
] | 13 | 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_4909350154085838775718933 | 4909350154085838775718933391222874691052625647683241050898160822946133767349370242376870103639143457742063539049423750253040819516841739062743806838066926 | 2025-04-16T20:38:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -85.412845 | [
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[
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true
] | Cu2Np2Rb4S8 | CuNpRb2S4 | A4B2CD | [
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93,
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16,
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] | 16 | 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... |
PO_4909437617628809299852836 | 4909437617628809299852836335900396197467569940781066549357943773764280501362421551769264714968255868245397890225297536396527286447049043494500441805635897 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.586382 | [
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[
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] | false | null | null | null | null | null | 0.524445 | 0.34245 | null | CO_7902092108365241906420839 | 7902092108365241906420839474174405712166584485171769424144621896985266280251955921853152229870105975542883706187119386532369070450370614457088952504222330 | 701044020900418546014090703487468012147922422195913128187737661013561636006146760313917435759409787627476499949751077350598210264600343803963320690473301 | [
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[
0.02... | [
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true
] | H3Mg2Pt2 | H3Mg2Pt2 | A3B2C2 | [
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] | [
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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_4909772670629585210873097 | 4909772670629585210873097052553155601543266398365943456961069194708528235269233925437821744968707596779548060752241900763688222278769665651168369758071840 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.544192 | [
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[
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42,
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PO_4909102977396681623582805 | 4909102977396681623582805352540966482876681186847169633848700747670945786141868663638743669738920173716684713537962687482909124962036080172947323509205158 | 2025-04-16T16:08:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -93.947902 | [
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PO_4909915843203884913270935 | 4909915843203884913270935835514018903641137296719926301137917819956438312385986660361937598665349090920691130084941380704723580912779977265243530180615922 | 2025-04-16T17:44:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -100.105928 | [
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[
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... | [
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45
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1,
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PO_4909060907630898221962960 | 4909060907630898221962960745196086697240320664571160690885602766211218451996948259066052355260805054302824406305604965868162007795747954097608874754961438 | 2025-04-16T20:04:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -87.927072 | [
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] | false | null | null | null | null | null | 1.465456 | 0.836483 | null | CO_1119736056626365523842316 | 11197360566263655238423160744276482008926190607187764968610473435304749828962622378857759920481670997045796179172647293315980851669237196200061704020558833 | 7863696017291548091678097435388536351096431221039724550948600281384146983791094940805766496831356204673829308291681042428084318289963175784664417498535148 | [
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0.5,
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90,
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7
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1,
1,
1
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PO_4909594621619430194833319 | 4909594621619430194833319124254171276207728062558650113031463676110661043840590189171649064067050219584848887766520418799953638405536795768395039115238728 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.434219 | [
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[
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] | Au2Cs6F2 | AuCs3F | A3BC | [
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0.6,
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55,
55,
55,
55,
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79,
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] | 10 | 3 | 3 | [
1,
1,
1
] | [
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PO_4909599451366011678313750 | 490959945136601167831375035146432702942253979315626357280859998230577814139040294874458417407152925624586805663174612684847109918909921374835033456688060 | 2025-04-16T18:26:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.861577 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.004798 | 0.002305 | null | CO_4516075897798757092650791 | 4516075897798757092650791823360915599313841598489774601077869807949278983356340536980583223566586990208718093147641939761860689627892058795995269430783906 | 1801682916229497714416373355144357304817473596899889109812083555502822938240962095928210029689069360069239865289416332919421583176927821375836289560653579 | [
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[
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5.6... | [
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true,
true
] | Au5Pm4Sr | Au5Pm4Sr | A5B4C | [
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0.5,
0.4,
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38,
61,
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61,
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79,
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79,
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] | 10 | 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_4909297938230117384030220 | 4909297938230117384030220585660626149298098325211027420621953597384640436196154375955851278103072569155487114046184855108795107187531439414011112289449564 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.903656 | [
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[
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] | false | null | null | null | null | null | 0.00663 | 0.003062 | null | CO_3230642089220070258189445 | 3230642089220070258189445489785913348748015368290552253207322044434977335586326186199239330232350524400974084842256890297833235785766729855528279164255784 | 12526378405816104009291282882786768260882643454984164492942803070864697020258544458412338937183697383894382271480031571048698351221848301383015020377821833 | [
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[
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... | [
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true,
true
] | Au2Tb3Y2 | Au2Tb3Y2 | A3B2C2 | [
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] | [
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65,
39,
39,
79,
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] | 7 | 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_4909408255628989045634823 | 490940825562898904563482366388110290032050055053956694191289288354331347651326469765055928155206398533804039445016641679103703479538427938705485677225191 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.760056 | [
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[
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[
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PO_4909742512841048470547871 | 490974251284104847054787107656288831526026182556871364303432647958614778887812320898735295866354913229500549208203560592318412045329520536042912728584467 | 2025-04-16T16:28:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -129.950808 | [
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PO_4912403029380469728596245 | 4912403029380469728596245702477927322680340916856236202349080005911098338752167186778459890385687605809819545316720344563270225152354171439854635442819805 | 2025-04-16T17:31:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.987252 | [
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PO_4912350568811076334056307 | 4912350568811076334056307842071189402729364056414783089846535104458659073505259888190958402113277953291107833146486045171834955580559835540777013290910987 | 2025-04-16T18:32:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -72.983208 | [
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1
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PO_4912261632219441660844188 | 4912261632219441660844188534276898188059744116977833279948715080481781168319290784733131772531513304412053973662464804310987331247590504799090426614936869 | 2025-04-16T20:53:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.263686 | [
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1,
1
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PO_4912004231220426593551150 | 491200423122042659355115036878591035045467829702528820668172134232658801055292564702070249512088681192500865209421616256189087611866658905090203146272047 | 2025-04-16T20:03:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.933524 | [
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PO_4912923213385488865478508 | 4912923213385488865478508608768088998252432100863388252884547810063951829637633461709503058029486179091093489880403522053201480391407588276935344513964082 | 2025-04-16T15:09:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -101.275835 | [
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[
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[
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] | 18 | 3 | 3 | [
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] | [
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PO_4912988666298557205043029 | 4912988666298557205043029494731965919055595684312391080683251333777653211121318555969773600503393793552329184933642781214490462181845187707619584856289925 | 2025-04-16T18:54:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.187863 | [
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PO_4912811398031275749898380 | 4912811398031275749898380629590267441955502142420326006449223638846530556675534714535136587887963475644833467022603886787249607908612421695503830418994962 | 2025-04-16T18:49:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -65.482369 | [
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PO_4912196272681184640611792 | 4912196272681184640611792418398748755858454964149871293171297074473268862672255211641382290127814202041161196351324640994621819436782784376961553759817715 | 2025-04-16T17:29:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.400988 | [
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PO_4912181573167434030168086 | 491218157316743403016808696254591812212776485056162461795011212300050094060413869629519493296821985497102138846154393151787761162913158722944249476802870 | 2025-04-16T18:54:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -111.509048 | [
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PO_4912039471574510069735643 | 4912039471574510069735643423382735349022692116284373351279854853191752786591198191033107071095862900548436163685995351883340988284288665070011369651186865 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.383532 | [
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PO_4912489524084507157800180 | 491248952408450715780018003428965318566023477055394954456254111038124838875197629265261967342738382894270767473582238828623403884838471551605648721845668 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -140.751654 | [
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[
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true,
true
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50,
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77,
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PO_4912183381424334463114286 | 4912183381424334463114286499852984327252967683806886649991617031667609006793329097122340060641276483320722408920534777863917547556257933668839925422335035 | 2025-04-16T17:17:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.390635 | [
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94
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PO_4912073848452733450993889 | 4912073848452733450993889613527784676624713189245404203961238967008301236521223074117133905455856822132225293354907593918596969524316440123734322828131509 | 2025-04-16T16:25:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.419228 | [
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PO_4912276777894772373668333 | 4912276777894772373668333796391855031751452851086938602419591200044840357103854782590409309608025578687546036734093903124355808031979505846543925696290293 | 2025-04-16T20:19:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.133124 | [
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PO_4912344513844640485344317 | 4912344513844640485344317027487599004586607564053604907176290405826343466356616616783797823634992507365185004539950925223111778131809490876669499805531099 | 2025-04-17T17:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.972803 | [
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PO_4912975110024296401333410 | 4912975110024296401333410910830303433635590804640010213375599400796321853222359134041942667264818846380485435401808201408522562160648315388569280139728942 | 2025-04-16T18:44:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.401836 | [
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1.14... | [
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true
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] | [
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PO_4912461254939092354055970 | 4912461254939092354055970582448338380554064549601592683447820383885588638220061486698538310077254798030321321995169332884068930667411680554502721609576366 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.79554 | [
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true
] | PaTiW2 | PaTiW2 | A2BC | [
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0.5
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22
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PO_4912659031233598416793509 | 4912659031233598416793509055380273839726361392505310080416654205623127488817607731240713528452932378910666254609370710813746282146015728381354857704415916 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -64.374667 | [
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] | false | null | null | null | null | null | 0.516813 | 0.25672 | null | CO_8406435984222438398414366 | 8406435984222438398414366650797009269836117416735264405858608499366605100028816190404567857314188823197793142583180758122275221000922365734360489581818271 | 12829448454097242478992073909780881829421874812390962557911322758915224878628377615095495403320913945569750035094041215314625842863431742980089247176706340 | [
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PO_4912472943084817510759677 | 4912472943084817510759677147319771725039880898117771228523967175402332044535018402745185722982373597440150078415509956853367039091463425989321214801117400 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -205.799677 | [
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PO_4912866069940841899703563 | 4912866069940841899703563707156418952134659610956125157278439090411989621094064008534194125346513438365369642832942819535623517043982120559617214332559432 | 2025-04-16T17:20:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -118.355675 | [
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PO_4912012760815584518622403 | 4912012760815584518622403433931773716138727318100095690379134590622129146166787850815334423538590484221428782842961088974227033761318122831509755327616634 | 2025-04-16T16:32:15 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.612818 | [
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PO_4912712961981518587556456 | 4912712961981518587556456269901739072936967170230420217640933384044486824374300106942177918126301472569337771471278963192718445563894326266085524998354154 | 2025-04-16T16:31:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.947845 | [
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PO_4912587466041065829345536 | 4912587466041065829345536239888135624593927706034837902957459093127426683843545440572369029546180693386360576257487310863131205761333985317609463265239866 | 2025-04-16T18:47:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.388107 | [
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PO_4912092862709513600142190 | 4912092862709513600142190074795243159853296999822953641511272845592281178064737585883135933631721443303101877658921282205065564001758468611126829473302614 | 2025-04-16T16:10:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.792899 | [
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PO_4912659621462376334917354 | 4912659621462376334917354883144357416256021441628421319212013129221389753638338769007071513821949627646694297047735963121759409459804441191822209695650518 | 2025-04-16T16:30:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.952996 | [
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PO_4912329062307655688244570 | 4912329062307655688244570315698648554942041328981881077448061953238640216512507086934618915993280825317737654193609250118922147318730504274774491933833761 | 2025-04-16T15:43:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.900117 | [
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[
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true,
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93,
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PO_4912306346121729152971754 | 4912306346121729152971754037675390302009496200341991414231430390906051124232110229565034699110740669720077603751536060655768133604706920246383426871471806 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.55764 | [
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[
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2.716... | [
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true,
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PO_4912236140448186846852270 | 4912236140448186846852270143250908267457432720288622229889587278759966739278797986218266394027370412397432314124259722694743336059243964020090799052911151 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.413388 | [
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[
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3.593724794696... | [
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true,
true
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1,
1,
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"sAlex__agm004641698_2_46__id_51754"
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PO_4912874882929220442052920 | 4912874882929220442052920404880662258980399818213220583623565133571020003908075129073920088301564203473721924337491721343963718698193635677443613370608174 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.84192 | [
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[
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] | [
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true,
true
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0.25
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27,
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40
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1,
1
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"sAlex__agm001406198_0_0__id_329763"
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PO_4912496716838558596145137 | 4912496716838558596145137972271515629477875760231843556827060726872332452051463354923016015245753350785494485385139456918303698964873328617879071126224041 | 2025-04-16T20:52:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -78.70939 | [
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[
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... | [
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true,
true
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16,
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16,
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] | 18 | 3 | 3 | [
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PO_4912367052479216331041874 | 4912367052479216331041874546710623238743175206226563355090926264175199378988321741303154138035371186917682699397953741177187737113397472923460550497953251 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.481711 | [
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] | false | null | null | null | null | null | 0.107237 | 0.054267 | null | CO_6955709096846839816686904 | 6955709096846839816686904045208175667415405606684792422065534379762154255818774170117719281256410095101415136026791406550937895950371237272284344552681287 | 4732572321086058113827220257729246373131994834970176765799386664498216534005601360946419640199111474936944877702631133828019136484980797690224633624891530 | [
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[
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] | [
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true,
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0.25,
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45,
13,
13
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PO_4912323173763124550375896 | 4912323173763124550375896019874986680830255705031422442941570686278369253420935662619382844748619666251736012931921405094988318426124286880665901884230320 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -94.189977 | [
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[
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] | false | null | null | null | null | null | 0.003595 | 0.002026 | null | CO_2843989705408629847386577 | 2843989705408629847386577794884537310157537283556099208445416288176543024171540420682798282947319953677112648881877329220470048127892695266476027398040612 | 7288885611196584331731419709819217288217096591653938198600021464533222015063061468909508497215687542185564895954120220465790073093483820733555330971270496 | [
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] | 12 | 3 | 3 | [
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PO_4912573494069110975592675 | 4912573494069110975592675574909365546325284342948108702058671297024948389557650509780038107577938000759447888682281070705406650464731454668200447944177087 | 2025-04-16T15:44:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.043962 | [
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PO_4912335040103122140481993 | 4912335040103122140481993117165660615530662534138227209255298077756142481335669264129036344547994816794499968318128008489843370009451106142185716932680066 | 2025-04-16T20:14:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.636274 | [
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PO_4913229398262275408198817 | 4913229398262275408198817127090604667464256524687311446594665510342226911621287213217685502375066435865595614680509884508065349189699939280736656881967782 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.14454 | [
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PO_4913919773324577296907442 | 4913919773324577296907442808825849615527002430517396282587210928100593574239251393113223538461442519536092438683614524712307787533818913052922104969281598 | 2025-04-16T17:26:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.408192 | [
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PO_4913857755766477769276620 | 4913857755766477769276620801095426449204577157904387874076830584168852606851168554653022691114285440656046745932029277647291465692156349606957111130814157 | 2025-04-16T18:16:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.245212 | [
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PO_4913115453287328912656008 | 4913115453287328912656008748469669548470532474267663490664696511581140225695597037896424392941969868861366006283308472378416678092825378716832767269172583 | 2025-04-16T20:47:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.057359 | [
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PO_4913588741255342838565984 | 4913588741255342838565984550198556077912671816320590730157609668070001499470123999414181784070864446914590469557921093584226547933217378494117100078267598 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -67.457609 | [
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PO_4913951232013962250753004 | 491395123201396225075300466402148319166701592430955831966481010747475654461886636699893644983177208245436375699494213601434557787614144723628080554343895 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.790682 | [
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3,
59,
59,
32,
32
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PO_4913541275164334115901675 | 4913541275164334115901675666561191521491905332134144127773650586888745789829218169714798923675136225612760811819364161588972315765579144056152819199363580 | 2025-04-16T16:09:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.618358 | [
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PO_4913059703486710880344518 | 4913059703486710880344518997837989664267760429329023996635927947345807222888040574885728946324254341564598341290714157284813622564361673348228773969516254 | 2025-04-16T15:45:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.490481 | [
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[
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PO_4913440537057217964073710 | 4913440537057217964073710053788920188227687252424500609809817740735281408518356739344002205465831437211324015844215011986220468976623162816783411238709337 | 2025-04-16T16:55:04 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.49362 | [
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[
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PO_4913144613252808158829141 | 4913144613252808158829141017536279388915496727015266793891181188421325263791455288208108670546956849277227729210135258729812420668291359843892270774752662 | 2025-04-16T17:54:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.175006 | [
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PO_4913492312673765827303963 | 4913492312673765827303963765524443344839154586194370477968034990361999014512203401828342068109649583566695979300382395436041291392320230308108993442214021 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.062651 | [
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[
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[
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] | [
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PO_4913473122148943110278232 | 4913473122148943110278232606745050875731662035622021395434264005250497129873034600060468180907144513607050943162880533772305846008753387539671925188822654 | 2025-04-16T16:20:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.94396 | [
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[
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[
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] | K2Pb8Rh2 | KPb4Rh | A4BC | [
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PO_4913761733080539688033127 | 4913761733080539688033127490815577299298975110873248149797419165318341173524816922199541148655569620699152731439135830715203137985647360076215057115797359 | 2025-04-16T16:09:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.744393 | [
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[
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] | false | null | null | null | null | null | 0.003704 | 0.00232 | null | CO_1283313971918673561766328 | 12833139719186735617663282050166513925256283948550285716646504930198010141812460209290973560805215467869471242856911257953702606773591471747343790001240636 | 4350535596115075472372137031192276581334251166777414790913154960064960318566367830539184778980264436858007178150181633676538340360395533838309352983692073 | [
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[
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PO_4913912998983240970184777 | 4913912998983240970184777567040655291567071113724517409238274164888483401786742703572485888432102951212474759745679921329804685748431122144546695872617286 | 2025-04-16T17:55:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.37586 | [
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PO_4913751504272807162598342 | 4913751504272807162598342262127556603263962911887702227374838745682287231274161870608806632035293522895944104204539834941130169451262465114666118773765407 | 2025-04-16T18:06:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -84.369714 | [
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PO_4913639771240562811186175 | 4913639771240562811186175871811147328065613872480076741141098269197700277886587590994287189472979035015375605518517410212816808552071087670587496223240814 | 2025-04-16T17:43:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.39636 | [
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PO_4913120961519103003411552 | 491312096151910300341155289076887159387305555609478465994897168454855272921994508806273614751602047161838339316422172350787451836908125360927638765805241 | 2025-04-16T18:44:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.391737 | [
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PO_4913404310376250135119998 | 4913404310376250135119998977455738398064251575530838058509202121807738007236038118146023963892030334113198935841223143448384794550577922251014221364369758 | 2025-04-16T18:49:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.496042 | [
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PO_4913721380020876497329340 | 491372138002087649732934094557927846700255360763059111372353625313386239628066881789449946900741199408820699304926260196805822302987313912261426089304262 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.323955 | [
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PO_4913338296812994140137221 | 4913338296812994140137221803972863240294272621126679733846092242656361158402452657878466728057729844223282159413550826149120976298514537414863247019287456 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.712793 | [
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1.9140266142238802,
1.4196017443124869
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... | [
true,
true,
true
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"Cu",
"H",
"Pm",
"Rh"
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0.16666666666666666,
0.5833333333333334,
0.08333333333333333,
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61,
29,
29,
1,
1,
1,
1,
1,
1,
1,
45,
45
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm006486896_2_30__id_495158"
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PO_4913270031543033151801964 | 4913270031543033151801964659163266425657564238060098957068514190713592766927488071409018558163769500560230071120089972423930936846031061072193308976332240 | 2025-04-16T17:45:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -81.141541 | [
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[
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[
3.430264474701947... | [
true,
true,
true
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0.2,
0.6,
0.2
] | [
89,
89,
76,
76,
7,
7,
7,
7,
7,
7
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005911770_2_51__id_278903"
] | 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_4913749053003957270122657 | 4913749053003957270122657016524631083203426642710143360421743500790195696913221539315288984716774234865914230517821961954046653922754540395826137844790652 | 2025-04-16T16:29:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.619755 | [
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[
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] | [
true,
true,
true
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0.5,
0.25,
0.25
] | [
42,
14,
13,
13
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1,
1
] | [
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PO_4913661424685609439238585 | 4913661424685609439238585935321463959208264198334610003135943373641814336184081145703932814550631058117873328915031120685531142693414524835652163277227791 | 2025-04-16T16:07:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.925913 | [
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[
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true,
true
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0.18181818181818182,
0.7272727272727273,
0.09090909090909091
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55,
55,
46,
53,
53,
53,
53,
53,
53,
53,
53
] | 11 | 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_4913602534783522837849902 | 4913602534783522837849902841156645944486134862502953209796775842632560364173709681820453811506248111751412441462319269718225675574711934911679016611585432 | 2025-04-16T17:26:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.441997 | [
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[
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0
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[
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] | false | null | null | null | null | null | 0.003613 | 0.002409 | null | CO_8587022405423199268167096 | 8587022405423199268167096919027066393189217882114894152864397918263663940179391294162239242032517258529072189525013725736348278230398242196594966898782139 | 11809006940192192822344258144956045111655454288376269780741947390619559615852945736835745817018497728985501785754063326879571485157279536297251196177141271 | [
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[
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] | [
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[
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2.584060686253637
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[
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0,
0
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] | [
true,
true,
true
] | HfPtZn | HfPtZn | ABC | [
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"Pt",
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0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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30,
72,
78
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001260606_2_2__id_331713"
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PO_4913332673085835412518670 | 4913332673085835412518670163706132157078959848523103997641827066500238456573649888696647947237592716414536674045728228771638210240142899880252364141104606 | 2025-04-16T20:03:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.239509 | [
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[
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[
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[
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[
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[
0,
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] | [
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13.142693000515349
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[
1.786731105,
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10.020820884032767
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[
0,
2.139657782... | [
true,
true,
true
] | Dy7Er3Sm2 | Dy7Er3Sm2 | A7B3C2 | [
"Dy",
"Er",
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] | [
0.5833333333333334,
0.25,
0.16666666666666666
] | [
62,
62,
66,
66,
66,
66,
66,
66,
66,
68,
68,
68
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003353478_0_0__id_168047"
] | 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_4913280214159355043334326 | 4913280214159355043334326236495602332402122289825295247076077613591754171648717071302471348574234549274974274934325620652936951797494775222704108600860287 | 2025-04-16T22:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.489052 | [
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[
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0
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[
0,
0,
0
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[
0.00161242,
-0.001... | [
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[
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0
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[
0.00003895421028477911,
0,
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]
] | false | null | null | null | null | null | 0.005954 | 0.004054 | null | CO_9436661407035011061240136 | 9436661407035011061240136821538112222848896567874597912770423775324109945784222078059225486398151710152876256771904985438223777408981457383676329025383593 | 11182124863173665304900657653569447222455634223572996341930873931485796655554097473535984883882417003328494717623796217690277266523384468054476648755433769 | [
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[
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[
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] | [
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[
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2.988731783353842,
1.891299733180137
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[
3.17... | [
true,
true,
true
] | Cl12Li4Sn2 | Cl6Li2Sn | A6B2C | [
"Cl",
"Li",
"Sn"
] | [
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
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3,
3,
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50,
50,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18 | 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_4913440251459258914093250 | 4913440251459258914093250272926603263447701997125941363159553431783447371464239635521343044601707832418229615144851977118373641045903385450676360249738554 | 2025-04-16T18:26:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -98.873299 | [
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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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],
[
0,
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0.000017470595711241577
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] | false | null | null | null | null | null | 0.00178 | 0.000736 | null | CO_9599591062252171631257991 | 9599591062252171631257991942932447166363491616611395014074677620965642579546107974327581854533009493122706552660536569687714844424905419480176752239261844 | 7811842938627455891138461113887043609978336402850465002208418977093757589424034906759679970105514641535366910541215798926107459131932363210764063696775040 | [
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[
0,
7.55401887,
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[
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] | [
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[
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[
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[
1.8082646900000001,
1.971444765,
2.668318205
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... | [
true,
true,
true
] | K4Nd3O8Sb | K4Nd3O8Sb | A8B4C3D | [
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"Nd",
"O",
"Sb"
] | [
0.25,
0.1875,
0.5,
0.0625
] | [
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19,
19,
19,
60,
60,
60,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 4 | 3 | [
1,
1,
1
] | [
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"alexandria_3d__file_alex_go_aab_013__id_agm004713769__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
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