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PO_4910846483359178472976009 | 4910846483359178472976009196042675844473537261792039130620766730645369960405761757385457665678680864249938681016312887612726284026056823106984883368530468 | 2025-04-16T21:27:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.49909 | [
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PO_4910290515570407404849301 | 4910290515570407404849301336454828486358499271566220161443177327669812855303420943703584518616558830113214189514931389984158703192308465582047002731408279 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.685778 | [
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PO_4910440741206127449838295 | 4910440741206127449838295842231028273659969172691853548375953924719706807998780485603150984907701673932030169205203019272029302024924602193524400465412149 | 2025-04-16T17:26:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.181153 | [
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PO_4910778708769700210392969 | 4910778708769700210392969288149361977324662872136007927923521651078910318533347134011828194336561977166312011057826639001309487574803052351561620606852190 | 2025-04-16T17:09:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.570863 | [
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PO_4910991522406617102955330 | 4910991522406617102955330339080573732713531948008096237849628546755153018581310272029972723551543398844171761854435584605710127751704264760697858962250839 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.089224 | [
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PO_4910401104586209741042123 | 4910401104586209741042123585067089359405650426742044563327243763810819563651554376649316000030113854282600987570323430888890628840000144053323000945713189 | 2025-04-16T16:26:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.010645 | [
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PO_4910319195373094130360158 | 4910319195373094130360158068717092971888738801790596149954632395685120596818412538705229939625986809305851115262787052537700354219609887818534762210368092 | 2025-04-16T17:44:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -159.485106 | [
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PO_4910179618839337044059661 | 4910179618839337044059661940223535855110667456212145672658507370768960892626036116711765764060068071577833981428443456293242477245028567464848204902587520 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.652114 | [
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PO_4910322066062445089786225 | 4910322066062445089786225161486142172578677628888098324008555705649773762216285842367402785439295306859915376700751794901823028429724604728175219633020289 | 2025-04-16T17:19:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.077121 | [
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PO_4910949800539279063345222 | 4910949800539279063345222185825419008027543215605581511752266015021764843981564607478334848312717766227269818099304916063312481759108392026129554334600362 | 2025-04-16T17:10:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.539184 | [
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PO_4910645582739880968031795 | 4910645582739880968031795860186685470246026229966929321747253716444552540957762553052541845819343123095236524694481459788651911820955490434039212000199505 | 2025-04-16T20:05:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.132141 | [
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PO_4910364768426967346068937 | 4910364768426967346068937917999909647116757776566459175840690452297214312020690102754437933537845083178560559466470145838558227286697139933453246789860618 | 2025-04-16T16:45:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.930606 | [
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PO_4910862916199740712468188 | 4910862916199740712468188018039485170361164943240436949513654126810308672679599799387681563032517775843905174964852413237177438970636334183167489860626106 | 2025-04-16T16:29:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.552955 | [
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PO_4910940976947049085951851 | 4910940976947049085951851706536486371243368473346439832323328603372305548920477127647343417373435756352427574157525470605637400227174135532286867347633845 | 2025-04-16T16:33:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.181305 | [
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PO_4902043416644349998216214 | 4902043416644349998216214825910060875684583808106269716402468202225878214924057714507134029555977117674459699147457600481529440770820835000126245072763904 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -82.216977 | [
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PO_4902372131823062832880845 | 4902372131823062832880845451968214028550451391145367907311305527194384439388715780066538167368748760398825352184103958053361910145374770539612949242725662 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -91.837322 | [
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PO_4902222047412130831030069 | 4902222047412130831030069511882391391040937869786811448352901743744357650688053987377242669820648409406176574446592026637138618960987249419606427668349037 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.516582 | [
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PO_4902532103589859995879920 | 490253210358985999587992098027892592789494010448143289009411045412828966734322580287113926893147457248677758758119045019226756115936115844741128235973011 | 2025-04-16T19:02:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.501936 | [
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PO_4902254370388204150774420 | 4902254370388204150774420345418278915341681413090800656966014830308432574818635045924597899192323133605206327609573593746496091950045441468342562431637090 | 2025-04-16T16:45:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.614312 | [
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PO_4902407043897648066312639 | 4902407043897648066312639256422718014876528529172866984179261032917056502340315348680744160650925674182934207560709911885823820657938692544286139393738654 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.627278 | [
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PO_4902554719395281694356028 | 4902554719395281694356028122048378070456887206456609513742383378814768702791735758616180699342126443679076467894139330030349772953712718591459666431732444 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.223149 | [
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PO_4902395570769701164734963 | 4902395570769701164734963532768537641699001249881371611019425772550649919908018882259291023803671844186522126185951412355540183495577120774917973682064009 | 2025-04-16T20:04:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.862145 | [
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PO_4902993926909146766081743 | 49029939269091467660817438118234004886478632129993373999179660125041205903721087099523310240298032492487265342307470871047326931169931457133910904079121 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.99066 | [
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PO_4902208149064481067672334 | 4902208149064481067672334024993403362467204377231607749057775218696398605523774031452730474133349654622484643323109003310011181084633247469411876479056917 | 2025-04-16T16:54:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.413674 | [
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52
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"sAlex__agm003339121_2_1__id_104751"
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PO_4902161852806439531805495 | 4902161852806439531805495341375407714693700403327879659029523244411002980293890274623723601428597037506675753510403955362579635927989617335531608378725126 | 2025-04-16T17:13:10 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.016093 | [
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PO_4902169271113712315737689 | 4902169271113712315737689117583084910737962614581139851662061030054855579898975443693072699302476668279091894069064062807635003414009556035664797357310401 | 2025-04-16T18:24:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.585604 | [
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33,
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PO_4902065576742129895972698 | 4902065576742129895972698800431031235886528870295551418607981300091434517666756262789991904088636052107133360824030790695443986489672450842729305443299300 | 2025-04-16T18:21:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.596497 | [
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[
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PO_4902257528371288701072299 | 4902257528371288701072299576102566626196747196997713009737418241087964280517145085729177939574252452708974989748025031450535320249147725492343518540298157 | 2025-04-16T18:30:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.713197 | [
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42
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PO_4902826941536290183166803 | 4902826941536290183166803884904758632351163164851455789188401901316991129390226259447869429115141615636420351413849505091453953501778472910593782669106934 | 2025-04-16T19:01:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.544437 | [
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PO_4902456663788097548857188 | 4902456663788097548857188703314623266460766338394450590201292957675968430984912323301057436277473441576720451685407927751166293802247908445811188986862629 | 2025-04-16T21:12:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -96.223468 | [
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[
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[
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PO_4902456760398979055117417 | 4902456760398979055117417399343565410865981571091563458062327450807074166017809904561963490062358283980848932168950930714447743508564111437265534832074278 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.654405 | [
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PO_4902686134415898337733718 | 4902686134415898337733718075268651576240733694827442373168944730162427522610110926752781052644743905851555694389227662962019129516120221879506296745203995 | 2025-04-16T17:48:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.179114 | [
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PO_4902881890961856068660312 | 4902881890961856068660312721011851975380967820658641223711117796093046678724160214377843143670596404009724350631361110774655454890277522046720857377581473 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.109986 | [
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PO_4902904482309720981112959 | 4902904482309720981112959322380502492769761357559627879921458615157368610497273685867445682341070447009043440792001654474290584387233842094268226052795181 | 2025-04-16T18:01:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.861643 | [
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PO_4902427751520256658460577 | 4902427751520256658460577010087377138911914811092673740808426220829535705584494365009005229427744374017041808718823640457530201290458963927400395213560773 | 2025-04-16T16:29:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -97.01246 | [
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PO_4902882992900900625697011 | 4902882992900900625697011375966448639739960436421494243952531014622241907880980547317981712855740111767563986147034515053670025874335744851618134409896394 | 2025-04-16T21:22:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -111.565285 | [
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PO_4902699662703488075141678 | 4902699662703488075141678654125220647530155595155473122610567103592770690219972905435818527138121142034995564394641590789827325732796307793471576812277622 | 2025-04-16T17:21:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.288752 | [
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PO_4902690632857884708279920 | 4902690632857884708279920269950743403288630372432402159601884449805106523799244514087781019643594638313180291942872475014111633758718508433822425682702113 | 2025-04-16T16:08:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -6.787429 | [
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PO_4902789244919543173354174 | 4902789244919543173354174492265143629358958742111526678748825729704375620522961184171818215775223134249362505057858441733768100051612032873368325761368910 | 2025-04-16T17:24:18 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.253575 | [
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[
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[
2.4791357630727875,
7.518461565962434,
-0.0003508... | [
true,
true,
true
] | CeO6Rb2Th | CeO6Rb2Th | A6B2CD | [
"Ce",
"O",
"Rb",
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0.1,
0.6,
0.2,
0.1
] | [
37,
37,
58,
90,
8,
8,
8,
8,
8,
8
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004940891_2_243__id_24184"
] | 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_4902553006339379165762930 | 4902553006339379165762930049241863978242948016855202372933235990556016555684651712779592621031855748115818704800973108192424705999993244924145944557581415 | 2025-04-16T17:26:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -6.535506 | [
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] | [
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true,
true
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0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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62,
83,
46
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1,
1,
1
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"sAlex__agm001849461_2_244__id_342538"
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PO_4902968794705521074659002 | 4902968794705521074659002410672484565378320308328008519586392196926567778836010209901048027735129512437332883687169201141673463686872213170338106292627856 | 2025-04-16T16:28:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.042641 | [
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[
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[
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] | [
true,
true,
true
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0.25,
0.25,
0.5
] | [
56,
42,
30,
30
] | 4 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4902874150999943589582845 | 4902874150999943589582845682747450270752697676809319475082528564196443832057243650336329247273049335712116511987393631025717595178776807774291650471647757 | 2025-04-16T17:39:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.099691 | [
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[
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] | false | null | null | null | null | null | 0.00206 | 0.00103 | null | CO_1272282553594646578603623 | 12722825535946465786036237016144526100936218713708578410004562421583216884687327909366181776277635946210048541185529397124896845787973557166554389403761261 | 12472726169632664740669213762315082377016517103859471567683539401371080154458894873368509622866377061022065228839431621649322465131205059718035820161132440 | [
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[
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] | [
true,
true,
true
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0.25,
0.5,
0.25
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22,
50,
50,
61
] | 4 | 3 | 3 | [
1,
1,
1
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PO_4902887288552339849648790 | 4902887288552339849648790238649766580272640638045670661601567585345447122650180790748334529652119875495152617697123088535237532166816244220976186590554354 | 2025-04-16T16:48:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -121.529915 | [
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] | false | null | null | null | null | null | 0.628186 | 0.434999 | null | CO_2767817143194740212987212 | 2767817143194740212987212440569909649243202254535875658726450386786259036393283190904244256504779355936136998455147899907724972601639872275745275689523109 | 12354540254683181659858525088320537600164862404481628611201325721588336750575592672181283914205767430963211644494131674756364679287868046346070356482054786 | [
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... | [
true,
true,
true
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0.4444444444444444,
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20,
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20,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7
] | 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_4902521174711609101836729 | 4902521174711609101836729356225621617010766020171336579583806483566658689281572597020815894902686269751175239423180616099902074031180451896151042009969053 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.752834 | [
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] | false | null | null | null | null | null | 0.071157 | 0.047563 | null | CO_1317320472218544938616515 | 1317320472218544938616515743116748802330583215098137084891986950567489169984121204290690873494605154815809178450788904603171623881593891428539351973988415 | 12097404979949418981811219780942736336591376801400455271512654361116758228126630002858385812180858184655295902194041173765281513631594505748315957509358385 | [
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[
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[
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] | [
true,
true,
true
] | AgClZn2 | AgClZn2 | A2BC | [
"Ag",
"Cl",
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] | [
0.25,
0.25,
0.5
] | [
47,
17,
30,
30
] | 4 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4902948338981584316059360 | 4902948338981584316059360354308317972044509295448081733360701040099387692733626828386724691541220489946919089967888965247173292243900985382646779766496828 | 2025-04-16T18:59:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.180706 | [
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[
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] | false | null | null | null | null | null | 0.646774 | 0.283474 | null | CO_1171876056608983892991800 | 11718760566089838929918009354218894055826084598858041834622364519012036894004653333473213059652328611061768040114833157391217044121670833872460286580038668 | 9801592408993260879300307922298497755764156918341213818086663761582717278486300747181571477111479496796814962681149146052509025267226224647976745946151174 | [
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... | [
true,
true,
true
] | ErHo2Sc5 | ErHo2Sc5 | A5B2C | [
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] | [
0.125,
0.25,
0.625
] | [
67,
67,
68,
21,
21,
21,
21,
21
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005846881_1_18__id_253088"
] | 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_4902600491530594568016518 | 4902600491530594568016518746454477096158946900819471472680941701213030840712999287116080463584589947052370457533358961012578781241544781525546274258416623 | 2025-04-16T16:26:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.94079 | [
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] | false | null | null | null | null | null | 0.007102 | 0.003551 | null | CO_1781994128533395815056549 | 178199412853339581505654982792797569933522068539133107296298375439782699928026884017597829145982507013258533073025947494581236450026000557018177540886060 | 11444383214810187207310249482180005838865245110477328659625000828803789207534918670078064528367525490387936683840323844631310411456443934311512053029880164 | [
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] | [
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3.494087785
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[
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0
]
] | [
true,
true,
true
] | ErIr2Th | ErIr2Th | A2BC | [
"Er",
"Ir",
"Th"
] | [
0.25,
0.5,
0.25
] | [
77,
77,
90,
68
] | 4 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4902973136249430254360860 | 4902973136249430254360860184653745196220737714934602640140677329470532386131720375858905907987189275739858066770049988893403414771693344648683044904051817 | 2025-04-16T18:02:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.807424 | [
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[
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true,
true
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0.16666666666666666,
0.8333333333333334
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23,
23,
23,
23,
23,
61
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1,
1,
1
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"sAlex__agm001195027_2_22__id_325100"
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PO_4902654339950964821949643 | 4902654339950964821949643894735992484346482816413016940965653365017926948939843412093407479510815884450328955535057941025919804868621424973938816268270455 | 2025-04-16T16:28:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.831076 | [
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[
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[
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0.00220016... | [
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[
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true,
true
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0.6666666666666666,
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34,
34,
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34,
34,
34,
34,
34,
34,
34,
34
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1,
1,
1
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"sAlex__agm003499676_0_0__id_131410"
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PO_4902922803671387780890482 | 49029228036713877808904825864256563391314429672729528735842409200417366117552665193490001823416565991222794145704900876717054418797825896638521329064667 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.600962 | [
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[
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[
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] | [
true,
true,
true
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0.25,
0.5,
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93,
82,
91,
91
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1,
1,
1
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"sAlex__agm001973313_2_5__id_343362"
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PO_4902361129741678906009872 | 4902361129741678906009872214341315861948124586567576108329735706199981180910141981954708333469053980609734617550654277980195912189237530508807308480174517 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.433241 | [
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] | false | null | null | null | null | null | 0.003271 | 0.002067 | null | CO_9737012788764082068182072 | 9737012788764082068182072854418202858714684069777047589892387958775860238643413835507333770970805164891419437401036523869031689697818850257660345073177501 | 5945886974632352785166948451799478791479523624700663330459918596352729705539606179439478453338387349225197333616265229032906018402329068814764469538954892 | [
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[
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true
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0.25
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57,
57,
57
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1,
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1
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PO_4902511978013939604049256 | 4902511978013939604049256854908534734774082983908541767749416060337260102268616929095101805936180565184200440150402408489132438538975754765739467474835445 | 2025-04-16T20:16:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -158.229017 | [
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[... | [
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] | 20 | 4 | 3 | [
1,
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4902532296154856265191063 | 490253229615485626519106380008815195021568537128180023523221043439781698763687166926501080230584176246976266503215542347336857937227763708163626496069903 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.041695 | [
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[
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true,
true
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25,
76,
76
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PO_4902776835111651564517836 | 4902776835111651564517836337968323071065665040646154397405502781179529090405573069344978972326380900853037097416040119792987513957048822240024685188398729 | 2025-04-16T15:43:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.00077 | [
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[
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[
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[
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4.10777920... | [
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true
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PO_4902376714021030988623650 | 4902376714021030988623650635915660314998911557605719203690255057417163616858902489932857282721674116819725857891247543335181217072806254494764143766880039 | 2025-04-16T15:44:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -64.256723 | [
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[
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[
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47,
47,
45,
6
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1,
1,
1
] | [
"sAlex__agm004913484_0_0__id_71499"
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PO_4902524347574120621822720 | 4902524347574120621822720642739673359732793712190242787660665835686406199113789774133730820679492714018154961439006845448161363956000348439380845538799097 | 2025-04-16T16:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.502161 | [
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true
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0.1111111111111111,
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21,
46,
35,
35,
35,
35,
35,
35
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1,
1
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PO_4902775931964260655628491 | 4902775931964260655628491248409382606349919250225629428855942739164272469488876854578685698075086530529828830663491593062045490307391444175485411857115048 | 2025-04-16T17:49:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.428191 | [
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[
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[
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0.0361... | [
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true,
true
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0.18181818181818182,
0.18181818181818182,
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94,
72,
72,
21,
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21,
21,
21,
21,
21
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1,
1,
1
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"sAlex__agm005572050_2_38__id_214999"
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PO_4902885546281598150595195 | 4902885546281598150595195922069276288683526004434650606659028543936354377952586761249457013388613456993286118134910790552823891767639577349681248556872023 | 2025-04-16T18:54:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.467444 | [
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[
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true,
true
] | AcAl2Ni4Si | AcAl2Ni4Si | A4B2CD | [
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0.125,
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0.5,
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13,
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14,
28,
28,
28,
28
] | 8 | 4 | 3 | [
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1
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4902045631736319917463395 | 4902045631736319917463395501130612941418748741408647191384075410444396283019736788595346979128592679106334244380469789852897323877986362534821825315123587 | 2025-04-16T18:45:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -104.43128 | [
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[
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[
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[
... | [
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true,
true
] | Br18Co2Fe6 | Br9CoFe3 | A9B3C | [
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0.6923076923076923,
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35,
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35,
35,
35,
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35,
35,
35,
35,
35
] | 26 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006002193_2_115__id_291269"
] | 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_4902175969724701501844897 | 4902175969724701501844897925065500170297759466898955112255331766457661532845213345354452155559595684128342912477708643132267200519763881148679135405752642 | 2025-04-16T16:57:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -81.98042 | [
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] | false | null | null | null | null | null | 0.229345 | 0.1259 | null | CO_5201944633622997900518606 | 5201944633622997900518606172294063942559652410359654498584850822669134219676982720568095576514884655023805129998149033455572380069195833060307244190449595 | 12347846814045234468531088068015985290498051576759423090936635973582274932773473104191830396013768728029470880513751725412684532607387283146220320772904431 | [
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... | [
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true,
true
] | H12Cr3Na2Pa | Cr3H12Na2Pa | A12B3C2D | [
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1,
1,
1,
1,
1,
1,
1,
1,
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] | 18 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm006701801_2_30__id_541195"
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PO_4902364715981639650834541 | 4902364715981639650834541534301323977083259393644145119654624670232411204099058596522662787820788736079260560564770555765077929764049028702750711664696241 | 2025-04-16T16:10:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.874002 | [
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[
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[
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[
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... | [
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] | false | null | null | null | null | null | 0.380161 | 0.171782 | null | CO_3041786848620217281514053 | 3041786848620217281514053760898915932384323240989321344232972802261573983069283965127306196957493411329279550221347007782721690307016199871675676581908592 | 8300443842765563051784872183857975226482782113650907733325675379400491081926781247485680360769535014463370737635618948863956877579260425462986149766567206 | [
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[
... | [
true,
true,
true
] | CuPr4Sn8 | CuPr4Sn8 | A8B4C | [
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] | [
0.07692307692307693,
0.3076923076923077,
0.6153846153846154
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59,
59,
59,
29,
50,
50,
50,
50,
50,
50,
50,
50
] | 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_4904110289808823900650450 | 4904110289808823900650450180280433768834349583042807578112895244821075156034114064671373481717428794078975917412055531094079693871938607730481700326094656 | 2025-04-16T16:29:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.518882 | [
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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 | 0.000435 | 0.000218 | null | CO_3996511033112353531960512 | 399651103311235353196051270749604308911633576602950370586944401526856361081197736462518733391585481680565818253193951329241561102500671378637226608951988 | 1532405817811782780074631585805801847992332474634924255565369269991293070213196686328141745449072667199686763388561139525104820651983150199967733601140102 | [
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[
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2.5361829625
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] | [
true,
true,
true
] | OsP2Te | OsP2Te | A2BC | [
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52
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PO_4904714086658789393151612 | 4904714086658789393151612976058892739697752959282399550709360924957840973559285116527714578219469868296562005203127930049551174347888760202271109323912884 | 2025-04-16T16:48:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -114.002408 | [
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true
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8
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1,
1,
1
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"sAlex__agm005066226_2_62__id_34196"
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PO_4904091128031782627353772 | 4904091128031782627353772825710041460409008936751397411599635542090167345634134998168020882452200800571963432827852682362405333671467921011037329546630162 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.873088 | [
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20
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PO_4904529803527876724093995 | 4904529803527876724093995355334025645004327917745426556789566968381172705455390681185923598657911223221714330199644977095159020680408827523090274497879922 | 2025-04-16T15:44:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.661954 | [
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true
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94,
21,
34,
34
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1,
1,
1
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PO_4904248195029415082179888 | 4904248195029415082179888414113741684955050606378468971651927441561010138900012721141390242617833394650305765130183966382423812215324580172850505983402422 | 2025-04-16T17:41:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.421605 | [
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[
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true,
true
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0.1,
0.2,
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55,
55,
94,
24,
35,
35,
35,
35,
35,
35
] | 10 | 4 | 3 | [
1,
1,
1
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4904674163040381000866624 | 4904674163040381000866624262397605239649322867559928241942133188158301146887591942282348650524006567525331451018646261943610568903702507978072868543144517 | 2025-04-16T18:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.398162 | [
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[
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... | [
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true,
true
] | Ho4La2Sc8 | Ho2LaSc4 | A4B2C | [
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67,
67,
67,
67,
21,
21,
21,
21,
21,
21,
21,
21
] | 14 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005928437_2_51__id_270263"
] | 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_4904533903559882590219500 | 4904533903559882590219500494548104024139286980302378236017061650966139356388662488027610590255781659027303628369680894454197560178049533920459337135814849 | 2025-04-16T20:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.523521 | [
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[
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] | false | null | null | null | null | null | 0.741546 | 0.551692 | null | CO_9838194800814728157478801 | 9838194800814728157478801529744554590921800113734271374325822848335610148347497741706945226395260168886146611497715712814386089463655488332571729347258000 | 3567481691006662041365641523043409163441528857556998933850465779461562581450396014438945930993077213308993149592964689333126597017635034170621379229950823 | [
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... | [
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true,
true
] | Br8Cu4I6 | Br4Cu2I3 | A4B3C2 | [
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53,
53,
53,
53,
35,
35,
35,
35,
35,
35,
35,
35
] | 18 | 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_4904910927928786220149849 | 4904910927928786220149849006043053163422597821589782545436337676175361782044320245879897473069695974656842507392160285732408099639889497185017620153215418 | 2025-04-16T18:27:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.195068 | [
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],
[
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] | false | null | null | null | null | null | 0.112598 | 0.083764 | null | CO_1053525964080374121628369 | 10535259640803741216283695913902562951410380066478457588237264604885468257106808844725740426343861790707581372948848834150011973046531449912303126868558842 | 11087545787429378649199583264603132584139675386927492015326538999362692305209461437373972353828476999151694168028147399921243993504434766752451426339207459 | [
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] | [
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[
0,
1.576599,
2.222107636186
]
] | [
true,
true,
true
] | CoTe3 | CoTe3 | A3B | [
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] | [
0.25,
0.75
] | [
27,
52,
52,
52
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4904370812543826017115820 | 4904370812543826017115820997954013009329595019034934925420063611399772436187554566936601913597302556191997513187958036722609122788214104533502179398715340 | 2025-04-16T18:08:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.721834 | [
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PO_4904229335314532552312573 | 4904229335314532552312573473391834747456803480505545679925431744889995182655085867857096517720019758034576767553119848603624368391669307823295881625896778 | 2025-04-16T22:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.441968 | [
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PO_4904309234449450768137823 | 4904309234449450768137823410007116376932848605244588745156461695593533936669083788763798618368428856719441246909491343254762274864713375707369104753808309 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.815358 | [
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PO_4904343411513504397023467 | 490434341151350439702346738194036016091613148435996292808086943760158268864157910420682857717111781067907615796672198341395315834479336443503989103037548 | 2025-04-16T18:26:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.968595 | [
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PO_4904000710050294217125880 | 4904000710050294217125880448043006502778276804809228917714344828704989505999904244433918338573490516411391778899523119301569460955155397716473166626320541 | 2025-04-16T16:07:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -102.432837 | [
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PO_4904010973381651921114780 | 4904010973381651921114780861405791755934693455872655306685093944284384774470026893170386654289769126349647596119281067743168915934279206096705445438779414 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.31518 | [
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PO_4904251610343107962371946 | 4904251610343107962371946604119328940502304058289473689390730790575511529082407870406456137849439491413409017180000544454933136695908713062916442796880158 | 2025-04-16T18:40:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.330048 | [
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PO_4904879681022165596845783 | 4904879681022165596845783274395127808297075117453896020166091875707151497763412505234053615561074745948142740717272115354806642909594004551360758502332790 | 2025-04-16T16:03:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.417175 | [
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PO_4904676372666829693869205 | 4904676372666829693869205576342382856086128614078037836853571140706395166580426238072094720669189293809759953194181279028047689383783347998419222545568297 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.008296 | [
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PO_4904594922867658933927793 | 490459492286765893392779385851298984993912505722069888090270025977607498419018627656338176920836446865661144016041823416282442662418335498387797907318620 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.004901 | [
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PO_4904378151363077498229681 | 4904378151363077498229681858313628733990663347620675557938179848757302960545326883859787163704573829507075212616342213792875721202126779599167645710207236 | 2025-04-16T18:18:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -106.988895 | [
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PO_4904840369986672570429461 | 490484036998667257042946156927839904215908168225290968950051285972674477894588386714690618708726004518839086903004837934334924962212044417142915636610290 | 2025-04-16T18:18:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -92.718397 | [
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PO_4904348307829835766147919 | 4904348307829835766147919869063933176646708257038270424680368691905845668436952819594298548026098819079531649705014763207282524326806527777196497106380178 | 2025-04-16T16:45:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -237.056888 | [
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PO_4904112243834606641290744 | 4904112243834606641290744373908768460145523611809349991374484003700007907099582052315639119559271353296569789807228560200372416430365292837320845881639635 | 2025-04-16T16:29:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.301163 | [
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PO_4904099906397177108808274 | 4904099906397177108808274313564320366053102885479224490299972926646419657905461567099816950778903474216045072320626382827850727266929895784566947599544437 | 2025-04-16T15:41:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.683695 | [
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[
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4.74792353,
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[
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8.8e-7,
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[
2.1280089127759347,
1.2119504250000002e-7,
1.4495080891769652
... | [
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true,
true
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0.6666666666666666,
0.08333333333333333,
0.25
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46
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1
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"sAlex__agm005973067_0_0__id_255410"
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PO_4904998035082847468003951 | 4904998035082847468003951246898329935117305710240171529658061457819960359312743167056198026723984686041503364131759138792267310508635154390936679895174383 | 2025-04-16T18:23:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.914048 | [
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[
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true,
true
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69,
81,
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48
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1,
1
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"sAlex__agm003604723_1_0__id_145116"
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PO_4904297164310254328667149 | 4904297164310254328667149220465987352651541007288561550923095419303613209776351380881988775841666816441002466044913994569676033466558734100071932398464454 | 2025-04-16T15:40:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -187.775721 | [
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[
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[
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[
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0
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[
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[
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[
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1.599467378426362,
3.631929706923784,
2.22662363
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[
1.066... | [
true,
true,
true
] | B14Cr2Nb6 | B7CrNb3 | A7B3C | [
"B",
"Cr",
"Nb"
] | [
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5,
5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 22 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005996156_0_0__id_292790"
] | 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_4904160215394872755496037 | 4904160215394872755496037409398046426276175640271861030124738558975896270840766789019394724508388487433684964466979564120065652726073981499084432694331881 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.505737 | [
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1.2031601
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[
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[
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[
0.20040788,
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0.27589405
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[
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-1.6728... | [
[
0.04160716038704539,
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[
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[
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0.0370905767307524
]
] | false | null | null | null | null | null | 4.295209 | 1.494493 | null | CO_1080621682413288778475452 | 10806216824132887784754522790956949925982776794555969991626740055049148215186097727663650139349774440846740825417999976641796066800417402575996842753503922 | 6013319476222562623677641757563235909839057599431105856641127533382104193135996083834409081986040414022288467639342852081666243550271032318318478831074488 | [
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[
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0.19119063
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[
-2.51732866,
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[
1.7948482385682718,
2.122384469418843,
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... | [
true,
true,
true
] | F2LiMnO8P2V | F2LiMnO8P2V | A8B2C2DEF | [
"F",
"Li",
"Mn",
"O",
"P",
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0.13333333333333333,
0.06666666666666667,
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23,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | 15 | 6 | 3 | [
1,
1,
1
] | [
"sAlex__agm005225513_2_210__id_483879"
] | 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_4904181477441797317069660 | 4904181477441797317069660988198623494969080321417336751477127063012669548000397307221084822868963229595844837597332869743267636662316010888086622277619869 | 2025-04-16T21:21:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.705637 | [
[
0,
0,
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[
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[
0,
0,
0
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[
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[
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[
0.01647657,
0.22681705,
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[
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0
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[
-0.00426868076915581,
0,
0.015279394189247678
]
] | false | null | null | null | null | null | 0.709968 | 0.24622 | null | CO_1255288167687261087124043 | 12552881676872610871240439660844744658650357987307447515459378239063857278714622441137028406981890326391843520790652897393669136190193135920474856783103961 | 5901562877675556415782449121785343813964056433579906630652195982935471970850404571969584647695040028543907302677351464718754146715075219830212964014664327 | [
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[
0,
7.25139861,
0
],
[
-0.20283403,
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7.26233703
]
] | [
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0
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[
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[
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[
0.11032951781711592,
3.625695717652972,
3.0599427938443613
],
[
5.110750712182885,
0.00... | [
true,
true,
true
] | Ba3Br2F6Ni | Ba3Br2F6Ni | A6B3C2D | [
"Ba",
"Br",
"F",
"Ni"
] | [
0.25,
0.16666666666666666,
0.5,
0.08333333333333333
] | [
56,
56,
56,
28,
35,
35,
9,
9,
9,
9,
9,
9
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004662236_2_23__id_5645",
"alexandria_3d__file_alex_go_aab_002__id_agm004662236__trajectory_0__frame_2"
] | 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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