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PO_1000876519200231068773637 | 10008765192002310687736376159308826820750670501095670233376523187698177093255998633839741191724213948249017236117214403442763926793470903621965113827553383 | 2025-04-16T21:30:02 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -44.357097 | [
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PO_1000814754466949076419977 | 10008147544669490764199779382526147219728772079268529315779002547962528361280533865178138198343840673033037153701606429514827212636558481010518774833922843 | 2025-04-16T20:30:11 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -28.139662 | [
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PO_1000800418614058546478661 | 10008004186140585464786610168865604477603563360786985339017163960028127150766489450869692662415852855135668880386852596914464387202214199744785771948661903 | 2025-04-16T20:16:40 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -10.316985 | [
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PO_1000831189745307880640547 | 10008311897453078806405479719139738868119854862936878501777522632681393481603930240575689478787745074303282653565428680679328183378975529116413501634895427 | 2025-04-16T20:22:06 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -34.308971 | [
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PO_1000887430914416036696770 | 1000887430914416036696770170512310140582412943777412438145105836928303859220456907450521346331641494494085696872372444051915487599988220621009036538810077 | 2025-04-16T20:28:34 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -84.525629 | [
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PO_1000841483246897134567009 | 10008414832468971345670096243734014483865974368435651264146277367946500549887429799007156373799884388821587593660566679952640165994785730967592188407398991 | 2025-04-16T20:12:06 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -18.788326 | [
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PO_1000878931715126863500366 | 10008789317151268635003662996216997289913954853387887264265893775887754689324556509938815903808028383795854539677184222228817742354582695264263535320964242 | 2025-04-16T16:34:13 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -42.276872 | [
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PO_1000889365587021008824031 | 10008893655870210088240319425657727067450305035633581121992424005083800147804945409000390163051733060053830386967028991648168949981701479770410511757346365 | 2025-04-16T17:44:41 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.384419 | [
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PO_1000879601793411389342141 | 10008796017934113893421413511534678251345711180962475051353154305101128427408811680250441073671484805533099174261804469640508460063880284860603350515564646 | 2025-04-16T17:47:42 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -14.21321 | [
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44,
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17
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PO_1000809201600822100328795 | 10008092016008221003287953084658286156825899548661214203298499865288357532414569065137123781273168712169202516463237271178761151881004460239019902604628490 | 2025-04-16T17:26:47 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -31.06579 | [
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0.25,
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91
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PO_1000849832168741199776457 | 10008498321687411997764576422393383533481320608907735308164409345863704098276727761994150364730113780120205253738564377737840929563413151617713095234098586 | 2025-04-16T17:31:20 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -15.437787 | [
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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_1000896329498464551039424 | 10008963294984645510394241164711409769284708028768738196493035125744128534608840576247907692044511947358258761991121884514187577413291997357092997045682674 | 2025-04-16T18:35:06 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -37.898776 | [
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PO_1000859856378971573217476 | 10008598563789715732174762818976056749261722977534161362938217325912403243885436225058976300928446433329416135478859855353405318843127106874288207958657984 | 2025-04-16T20:32:44 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -28.836922 | [
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PO_1000812810020244994169496 | 10008128100202449941694969294519598829711314033225936559491101031656153971903601401699240393730831494175789048500202432525299962770535336971947058186094128 | 2025-04-16T20:36:03 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -15.688529 | [
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PO_1000836329138412137698825 | 10008363291384121376988255948040130250922611277409562126958567802629989330180865786727162448537219662748827649495194361572076633297913772952838509709685026 | 2025-04-16T20:36:03 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -47.472514 | [
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PO_1000809597328291602323048 | 10008095973282916023230483430706906100306544798326762148467272747315539637634133005337424939863778956458821853994852131434306264456866009056314046148048094 | 2025-04-16T20:36:09 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -26.74991 | [
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PO_1000896403132278650583429 | 10008964031322786505834291695420986494813492536309559410504552550214222703073217404494641593187657293008583444081371504905535775997088529944966140759385015 | 2025-04-16T20:32:44 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -23.373936 | [
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PO_1000806561463594276786673 | 1000806561463594276786673679938719385654744941280658924381624675444292186492777782784260699948392623965540894520439809162338129070747040741117051211675859 | 2025-04-16T20:35:19 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -73.005454 | [
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PO_1000887100567494686951570 | 1000887100567494686951570258914216243937789300122573775904581915629009086266468727309664847309630012672685226935691659261057105630860604905180405753291665 | 2025-04-16T17:49:42 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -84.673211 | [
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PO_1000890811059135296897255 | 10008908110591352968972554171022073601950794140493618796374095239927607758508222508725843292565554884298257097487020114259746007364460427141327638731189568 | 2025-04-16T16:43:28 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -17.638382 | [
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PO_1000870686274024178189758 | 10008706862740241781897585275213532959626574646742246553868293470041838745891058415690099800179210719010124159268453128688024964499064739137540518937840015 | 2025-04-16T17:55:11 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -55.337574 | [
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PO_1000827976000160116813930 | 10008279760001601168139306516484803164534087176393935413051776823532920792720197222817467521090987933404881739779799706991963327758791159167441571277725415 | 2025-04-16T17:54:05 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -39.322851 | [
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PO_1000826929205793433721577 | 10008269292057934337215771256365946149151118754921733683663958897678051261697333769912588826089897723929697712447287667900936481993891355433824422953083165 | 2025-04-16T17:54:05 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -25.387536 | [
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PO_1000854473353483944011323 | 10008544733534839440113230135203774843811977295984247585297805973798422302579207504071113690948160102750577608087398875483360808642474066015577502110440683 | 2025-04-16T17:42:29 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -119.811807 | [
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PO_1000852216289011078408454 | 10008522162890110784084542899561821320063871131253481036638885483250920415638261117091871941389428847235597078688728645423427252555550595366889631040341301 | 2025-04-16T16:42:03 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -44.383438 | [
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PO_1000825732970224025713444 | 10008257329702240257134441723004062234989686503831724969380369318183838899040844924518394944508228304163908486825147925711830310685485115391894268763698861 | 2025-04-16T17:45:43 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -6.104211 | [
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48,
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PO_1000828300493353019911658 | 10008283004933530199116589238108583130170642538507110940942347684130953691552202290922979637315646834881785847199390866532454223599960257312646637643310176 | 2025-04-16T17:32:32 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -10.739063 | [
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[... | [
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PO_1000879915187514030422962 | 10008799151875140304229622367246428305088107992844209321830767628636194868170047599071805132904283332296530892859792368722573035666306921915762475150400491 | 2025-04-16T21:37:17 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -24.930697 | [
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PO_1000890297695116324363239 | 10008902976951163243632392781430608680294479614502676672579275644710243315533291055202001244437145516929105829073876406662674733560443577209442629354509316 | 2025-04-16T21:38:17 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -77.257165 | [
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[... | [
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PO_1000805796892488715373751 | 10008057968924887153737510255486486237041120795408652525274832667209052818474249207084003231186652687223864022970506674065280865120744528726598777402533695 | 2025-04-16T21:38:17 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -48.305467 | [
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PO_1000898858875620158765693 | 10008988588756201587656933947841196034222376330462455023363285838880690658185345316076754322502395432980831203598360133292301884003956277664844017207964444 | 2025-04-16T16:29:01 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -23.291078 | [
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PO_1000815725891871877177826 | 10008157258918718771778261196701447874340584939048368308993773945833721210939488885027238695011749016311126467271210708881172071058427674198174769026087999 | 2025-04-16T16:29:44 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -24.748359 | [
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PO_1000892096559958326697300 | 10008920965599583266973005706700733162193079024779417971702511301712514350112061512192982661038083661358054897504491765855450254028762034762671946015874782 | 2025-04-16T21:29:37 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -58.909533 | [
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PO_1000821143498305163818313 | 10008211434983051638183135092644851556857599797904941124348714515450574003192501450586012439254073145805670133019348707817125562321136756699517934794318966 | 2025-04-16T17:32:46 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -21.189548 | [
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PO_1000859753328389067424976 | 10008597533283890674249762617640854923681627266929668109121102154305920621407800999499683202509928833230910468364869712147332443229283617309159778561720159 | 2025-04-16T18:45:21 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -27.883032 | [
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PO_1000825173651891438841056 | 10008251736518914388410560266159375951037330355939252574311505351625676657364361776819424206667039927005169972191910016840009430240167783806139379545347305 | 2025-04-16T18:45:49 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -62.87419 | [
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PO_1000818895517014149176220 | 10008188955170141491762202971646147102422896464698389473899309993788136665374531018602233204536307670800388261337090665249567890810111048766352769079759727 | 2025-04-16T21:37:17 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -83.969048 | [
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PO_1000825715528735483948855 | 10008257155287354839488554382707389198292049696637547132819319465797746575641662399513245540252236613894496490997298638251616306292025988716334880082014963 | 2025-04-16T21:12:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -8.665461 | [
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PO_1000814195574438141528192 | 10008141955744381415281927026450681131099908181205078191695756566405795925203297906900401938114825581751657172328786872473695295114163164682305936961835384 | 2025-04-16T19:49:39 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -70.721828 | [
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PO_1000812645599998736065088 | 10008126455999987360650882124638477380085316303008793797496605720809505500566678227428680266663635272850417011463788044671252821788255218068352530649005325 | 2025-04-16T21:12:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -93.164122 | [
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PO_1000803091976601994717221 | 1000803091976601994717221716172845659051050257302916412801715281810318369901952292376305843267506140752155162600407006151753756254212172365775544862571396 | 2025-04-16T21:14:40 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.179364 | [
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PO_1000849069539700721440158 | 10008490695397007214401586801875358924323618547401222209277531217423989465591958127717423266359877936920219713186950941126274454541813416481453362385889187 | 2025-04-16T20:03:41 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -81.805852 | [
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PO_1000862502342470475190089 | 1000862502342470475190089798627143922183183926080918908143354673175559317461025960597106794262426309771600224150549601253993716179177638943153929987961228 | 2025-04-16T21:51:00 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.095087 | [
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[
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PO_1000884800234806000650073 | 10008848002348060006500731880937439540292138987174914624558495582434836251713294714568301831750438122104317732879852485675844155910819442907375169388459226 | 2025-04-16T21:14:40 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -33.039844 | [
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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_1000802941095064215468870 | 10008029410950642154688709200672960523178053117143771226579796133162901138054521486860233303364066270913318960530141146822033266911189873605996506366022765 | 2025-04-16T21:57:13 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -41.179312 | [
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PO_1000891611161593838758719 | 1000891611161593838758719953411562950796498142928221117741735318352545388700442757721364127727823282715707084649902812299328062590029707871635672738407261 | 2025-04-16T21:51:46 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -49.968384 | [
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PO_1000856174208576553648097 | 10008561742085765536480970546329298300603681551650040465636139885277737635097510820547811111827433140560269385305925713114109676755258953720814428763493332 | 2025-04-16T19:07:41 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -48.997536 | [
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PO_1000868323316683566994609 | 10008683233166835669946093700939190321450992421152805720120376930796027101380171407563090191030597674855897308247281238749035780701889041228703238857604680 | 2025-04-16T19:07:41 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -54.295815 | [
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PO_1000888413492434567314414 | 1000888413492434567314414519102324640458112745441906446975527960810972026674433579385243191804962375440499638526350265602128238216553143159147995243101462 | 2025-04-16T21:12:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -14.102114 | [
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PO_1000894343992197806354061 | 10008943439921978063540610835320291299219491048124090330750667702130156147657355005654644505985023552441471194024608595219601354044861494338141651860805850 | 2025-04-16T22:03:29 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -8.09655 | [
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PO_1000876507222350890310540 | 10008765072223508903105406196916331881014663186956190304117360967866300342459595362043456601450457578882447024306803432809819745761871075515947118040299500 | 2025-04-16T21:14:40 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -16.775454 | [
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PO_1000804139982258510407854 | 1000804139982258510407854481024839137098367763630672874024248537961284776873628689440091551361501872449446812451580336711532259814848652735974747047875807 | 2025-04-16T22:04:30 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -93.811261 | [
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PO_1000876288855059495015628 | 10008762888550594950156282318425530144810789890640506550898734429017751153234703802225970403413592674149813922708416590635870178358334912646297616615991632 | 2025-04-16T22:04:30 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -57.135752 | [
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PO_1000855841226991643028552 | 10008558412269916430285520710039566695109712772560963243478228335258374805790926109474757606922611723453006148871079931318965949356945343490231488190371671 | 2025-04-16T21:57:13 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -70.775051 | [
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PO_1000874602751662063853035 | 10008746027516620638530350020457748061512640928974544391856743672945299226204652565962799325451273732867811789163618528947897965398780215769015425957651524 | 2025-04-16T21:57:13 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -25.144244 | [
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PO_1000872059615044520269524 | 10008720596150445202695240474929882819136817524749989652356795880102809330198983664859432530930220079321998791025068351599825113676835651872248847057626878 | 2025-04-16T22:04:30 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -47.84367 | [
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PO_1000850159117340583075595 | 10008501591173405830755956108259540715841073817617659008722763529220292369402127942899710471554219739902852260591262308466542196825256151513402825336253211 | 2025-04-16T22:04:30 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -36.476738 | [
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PO_1000826683460153676666774 | 1000826683460153676666774602887332949513413824241953980630492424459025586974326662952703117910894214450274685950097694836556055872367814064779004803661349 | 2025-04-16T21:13:01 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -14.042449 | [
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0.0002796185883528279,
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0.00920813182421392
],
[
-0.0010980994493113502,
0.00920813182421392,
-0.0038811729239283635
]
] | false | null | null | null | null | null | 0.637276 | 0.372904 | null | CO_2661074953494526645747080 | 2661074953494526645747080451499113153443098478875334009246220422289947357636002423030468061580389081315134990913185783449167051354886399452950891091880345 | 884401100488633789809864854454414733790611126736300656808909160903028074987757495514820743487066575598775139689235723019358049402936168791635671866905581 | [
[
3.41130656,
0,
0
],
[
0,
3.41130656,
0
],
[
0,
0,
10.60193903
]
] | [
[
0.0248581567896544,
3.300584657250915,
5.513664979703518
],
[
1.693805982882448,
1.6181358349594783,
8.541855477280203
],
[
0.0204045255102464,
3.345437675746026,
10.506237976860948
],
[
1.6700348730412031,
1.9151318595128384,
1.976168463161617
]
] | [
true,
true,
true
] | KMgSc2 | KMgSc2 | A2BC | [
"K",
"Mg",
"Sc"
] | [
0.25,
0.25,
0.5
] | [
19,
12,
21,
21
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003994304_ABC2_27_spg99_0_aimd-from-PBE-1000-npt_hw8fsc_11__id_8270104"
] | 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_1000884691986780788542586 | 10008846919867807885425868309140373215973844205450448206239334246417505321587414602474803805970828445639636233341680241858340731417335813977252590647168819 | 2025-04-16T21:52:07 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -162.902282 | [
[
-0.05630753,
-0.668206,
-1.06213602
],
[
0.7525262,
-0.1631848,
-0.0133485
],
[
1.44410693,
0.82877214,
-0.33551822
],
[
-0.37359662,
0.74071073,
-0.49608608
],
[
-1.05073739,
-0.20480442,
0.02639098
],
[
0.8123479,
-0.2924488... | [
[
-0.008496433329056353,
-0.0033716972616306454,
0.0032277196395599787
],
[
-0.0033716972616306454,
-0.008458092487477146,
-0.003299658334397785
],
[
0.0032277196395599787,
-0.003299658334397785,
-0.011473691190688482
]
] | false | null | null | null | null | null | 3.841499 | 1.237583 | null | CO_1329695326164089458239508 | 1329695326164089458239508451449549983631523849895944949194134270544370595134580187105803814390966387461131727684080174832090663819633491514375223419522172 | 4156712605928891307811206062508311254704492124079275178565031865282434350328614467231571520107452640998979549986288840974864335662214077247399652332291907 | [
[
6.03216732,
0,
-0.02711123
],
[
0,
6.20123241,
0
],
[
0.0136755,
0,
8.63780549
]
] | [
[
0.10401231207421201,
5.985427041639037,
2.232603734681633
],
[
3.0069901979985665,
3.3913696062559,
6.4460380765563245
],
[
5.800583614100696,
0.2530439550199863,
6.480711437201956
],
[
2.9408075217039635,
2.712908147334177,
2.241983445443554
],
[
... | [
true,
true,
true
] | Nd2O12Pu2Sr4 | NdO6PuSr2 | A6B2CD | [
"Nd",
"O",
"Pu",
"Sr"
] | [
0.1,
0.6,
0.1,
0.2
] | [
38,
38,
38,
38,
60,
60,
94,
94,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004953972_ABC2D6_751_spg14_0_aimd-from-PBE-1000-npt_z5a3vy_12__id_13367743"
] | 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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