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PO_1000425421541872386581853 | 10004254215418723865818534101215518118659393635835358349035627995615389772068240204750739233970303148284499667883582592287531312082608429768565092990156530 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.732514 | [
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PO_1000499996222706818632620 | 10004999962227068186326205818544143956879874528255399177827556189683235308669429763740761400069582811026665821197605049586933863862465612202569594800937630 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -67.594081 | [
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PO_1000464803186043493174811 | 10004648031860434931748112394503092781472329279294149914107967265135397172865534709616192474490784583413981343203173862930432079685826525829048775204414131 | 2025-04-16T15:44:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.196807 | [
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PO_1000463794504435107694998 | 10004637945044351076949986348050665827504387427056454756977804777185201702691044347727223398764352726799630055024302886662838803894756478717256912030462732 | 2025-04-16T16:59:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.109064 | [
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PO_1000422165913841251193991 | 10004221659138412511939913321482822958801305475628414378929119443907530386253744535582260983116885906180110570331794795212581287321374846612495257920911128 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.188368 | [
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PO_1000472498525538008276770 | 10004724985255380082767700894807539117533266604750057290741174748461864054321020583898569122903246112668584463082188073571002190584860976917193475995114142 | 2025-04-16T15:14:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.786484 | [
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PO_1000498318002021656421870 | 10004983180020216564218708001408076396423696662826924237261002573972121707909018644133531977939445430716767174482386182428952804427626250320624821067241188 | 2025-04-16T15:43:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.510143 | [
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PO_1000428479043948718513552 | 10004284790439487185135521975169019143323695715703558616566424532408581911923953508439261222058426794813093448438986710807502223182768122865658965777539840 | 2025-04-16T16:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -91.620721 | [
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PO_1000445298750761621596724 | 10004452987507616215967244317724175349127734602116043092908297333367912234391846402825568489247824831323515903180995449109773785734125263816473324774429132 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.614213 | [
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PO_1000486900971993147972747 | 10004869009719931479727478925829850852139211211991093769955900470976254815372730260034723757675946201290363458398695669620457170221896378573133757199365118 | 2025-04-16T15:09:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.514723 | [
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PO_1000450923674494325415299 | 10004509236744943254152999216861494137138691021918055211445230968577858467281119289246122807208221884577569478003334289212316088118101615063431440622543745 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.963205 | [
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PO_1000418533348909208404295 | 10004185333489092084042954708031873074122305123674067412435268680199828693883365271708194163077910100965283945248794302610947481605490481838537039187736121 | 2025-04-16T16:06:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.928649 | [
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PO_1000433325357666282158092 | 10004333253576662821580925725423262287659510283946785527308504790858317037072111269378676753769148304512109284162105714462755785254013582214591717540267540 | 2025-04-16T16:00:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -92.253651 | [
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... | [
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true,
true
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PO_1000424567906184362350571 | 10004245679061843623505716672312714987554263834039954873735855874863623435525869651599623497738668771833499664970955777084816714884129632043358419039075018 | 2025-04-16T21:12:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.467768 | [
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47,
47,
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49
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PO_1000576515826944421411447 | 10005765158269444214114479822789708092723744005679163416915789983623744884352064144154083935433913781015363451831584808026504489187033075758804981983197461 | 2025-04-16T17:58:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -76.387598 | [
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true
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PO_1000547651534649892361258 | 10005476515346498923612581985215721198251492979125191029109507489367877654869603579492802649313310710117651700532306729422966998784295148924911801558172661 | 2025-04-16T21:14:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -73.643785 | [
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PO_1000554087539337573090803 | 1000554087539337573090803248846098041603990095917218179224934231160490398576009461553827183613938941676806607682036701211056106696471315496965079938033746 | 2025-04-16T19:57:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.387732 | [
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] | [
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true,
true
] | GdPdSn | GdPdSn | ABC | [
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50,
46
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1,
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PO_1000501388315855721728467 | 10005013883158557217284672843262445276123034279367948051243266414768767462977831168180084854301004228211235903289445922711934895633431787166784349300931170 | 2025-04-16T16:03:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -95.705004 | [
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[
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] | false | null | null | null | null | null | 2.83588 | 1.722432 | null | CO_6798657494471878308682545 | 679865749447187830868254568524739971178253421173843196195945054360082603230689117327973966257769156816129801465822865349162149530173648245697920715009713 | 3967669530796824164190940417215151747188756270891450606010431379481725607684705023712568167797963035024117781100305494852116473971919389478926699843284131 | [
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3.5728168266... | [
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true
] | Br4O2Pu4S2 | Br2OPu2S | A2B2CD | [
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PO_1000546080721514284235888 | 100054608072151428423588869279326851419960820135712981143382153271489007765570251022133923961743893474973916215677875008609945746331523465391027854204687 | 2025-04-16T17:06:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.89851 | [
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[
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true,
true
] | H2Ge2Pr2 | GeHPr | ABC | [
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] | 6 | 3 | 3 | [
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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_1000548893548545419891594 | 10005488935485454198915949327963946597366777299370920933309676585083617649390138098651466371185275942498245987339488718675074207934686778354795991162173792 | 2025-04-16T19:03:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -101.05597 | [
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] | false | null | null | null | null | null | 0.820978 | 0.434038 | null | CO_2475406480107598154302588 | 2475406480107598154302588917430661876507657578839822890997262109133276100771739076648499854762142313443523638052549165299207727394996477241845729501349107 | 11234157163539667849126342944085378464003971320975446129515365240961635428805686515253659655018916449373510789554230761239819017026657694492205670029889815 | [
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[
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4.5... | [
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true,
true
] | C6Ho2Mn4 | C3HoMn2 | A3B2C | [
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PO_1000501573707372394851457 | 1000501573707372394851457117260735592925492403378576190486935773048535208178111296049445317611465343586649263372003736431945566775044829383138959764654869 | 2025-04-16T21:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -60.469315 | [
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PO_1000535195014735462110550 | 10005351950147354621105506640575911543300843009857179845968329742327870408912864543374293466309168543391478425399382690570368086730784663238196408486731570 | 2025-04-16T20:25:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.409224 | [
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PO_1000535517646285547942195 | 10005355176462855479421950582359631278559488429494993934687352373747786849878994322287050787236202927372469901322408646154048160670634450057449228752697880 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.788843 | [
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PO_1000523928490955496987419 | 10005239284909554969874196303510260273400472301056907380098085190174557582457239991917111798463436657626929570343686400137569842545952630306844586843461052 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -60.560246 | [
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PO_1000512390928270434643527 | 10005123909282704346435275922170230068438872736056840865586025548279985497597258398555004971851381125504421830637966595209287662750085039501882248947530173 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.702349 | [
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PO_1000524614552147317894177 | 10005246145521473178941771737253646014885195502207839095254376410530995738253549413301694669891580871764295195151993186900747592307740885856621144082589196 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.379686 | [
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PO_1000577062497572064790276 | 10005770624975720647902763850124984148810765544798894390255340786983975158993014507549763969589857049111808320766311235970144949594560796466909714449956693 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.244119 | [
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PO_1000506418248832416838018 | 10005064182488324168380183175674545838908335597873945372355010117079648825672666723211884911082111700726341227123423493438149396899000356068369631135810887 | 2025-04-16T22:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -107.860974 | [
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PO_1000599876476740131939722 | 10005998764767401319397224931559723013728618581019435649472785095970885983100971221748523101678268535763584858440043359193581566154982924851184255471118610 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.892029 | [
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58,
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13,
80,
79,
79,
79
] | 10 | 4 | 3 | [
1,
1,
1
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PO_1000505535247700981900663 | 10005055352477009819006631701880794515140257936216816511382028514506984790276879384549731176057755004525114705684107722563334630228771272748114997860304920 | 2025-04-16T20:47:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -89.864539 | [
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true
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1,
1,
1
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PO_1000545900876540637584857 | 10005459008765406375848574156223057887745666365230817293575095888737844806594017968155693447465801206220933234981827206556898390173013747561861530919438443 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.335226 | [
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26,
81,
40
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PO_1000585587591223742024982 | 1000585587591223742024982266198502021657638395652047752595197929488385406419996913128253281769017445503825890035572271200957640388774792086088141958479627 | 2025-04-16T17:19:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.290884 | [
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[
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true
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] | 18 | 3 | 3 | [
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PO_1000557450326454226622323 | 10005574503264542266223234019296272606067355816618893310828832431070801724765043869261501985526186038540123610573933072433640072270518998134019841629419856 | 2025-04-16T17:30:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.957776 | [
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[
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] | false | null | null | null | null | null | 0.179456 | 0.105888 | null | CO_4496440161271120194600142 | 4496440161271120194600142340327177902849426901143599789588786374816549162289097796228507475223100389273295312668126610891184785605508767769121794815241220 | 5154978361271763483843108186892808642824681751792361687958518767315457169199552431377029539673845559148625302592971010130364978351076100315589540107655973 | [
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true
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] | 18 | 3 | 3 | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000577365674161042776528 | 10005773656741610427765284626551997217594735321586734687502835719865609839104805792299753475807093147901190497994277151670234272218994574097952468559555501 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.183402 | [
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[
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] | false | null | null | null | null | null | 0.00321 | 0.002541 | null | CO_1221531803212333368269622 | 12215318032123333682696221485317662438133345444614135284839843952043851925321916926819776406462637386430649183221777817855342950428361155216351476640885434 | 5628671495539407115573033080174727465837193946543196384286158900080629926601937568565516658775186676579932466268317636479728977333201263738087420486469253 | [
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... | [
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true,
true
] | Li4SbSn | Li4SbSn | A4BC | [
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0.6666666666666666,
0.16666666666666666,
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] | 6 | 3 | 3 | [
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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_1000537162606618852098824 | 10005371626066188520988246503258311002501292025613960116327963106564690396428295921186454860669452395862118250405856593205467621604970754016838543095747028 | 2025-04-16T19:01:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.532576 | [
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[
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] | false | null | null | null | null | null | 0.419686 | 0.22123 | null | CO_4631201626410100969393989 | 4631201626410100969393989039535817473744005559952638621048876774310234148575281771072142362826440943029854744915674566518063125946204646025606073401014257 | 6609491866821087172169344741401268442787053369213139418306361762709379659729345080188622230737671044474485137046274905238776089393628798845446257905861972 | [
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[
4... | [
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true,
true
] | Ba2K2Sr2 | BaKSr | ABC | [
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] | [
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0.3333333333333333
] | [
19,
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56,
56,
38,
38
] | 6 | 3 | 3 | [
1,
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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_1000552870893702909828443 | 10005528708937029098284434063131672710066458716611101238276727690534848686678924167910776152190952589327954474819769220371803164994351260118572436969142048 | 2025-04-16T18:14:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.422334 | [
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] | false | null | null | null | null | null | 0.070007 | 0.035004 | null | CO_6806924679252433419718478 | 6806924679252433419718478276368199872633670168320840206188440488519979455694297169107827309964691581149355499675722305049947360742853891031803204173041423 | 12024593635727496526921025114808108320812542123531978118371264218209451976978606397283736748607457528613495273399983382969602546289981848487635558015093147 | [
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PO_1000569940788622942385650 | 10005699407886229423856501944538206632998135086524595150778461133234774741431823951596981788055725612223048805145012457017991879028993009231960670124832104 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.47511 | [
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PO_1000536214747299049432559 | 10005362147472990494325592938108317861485201365237998821616504577884065636067115251827483434118476542815263433757517967292130833179778703304031850357260980 | 2025-04-16T16:00:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.019325 | [
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PO_1000592060133984094518537 | 10005920601339840945185372338350099642211897825632332527863776605453051682759384651924349581314743054123572582517766947222208015297693795972312455525480563 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -136.477411 | [
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PO_1000524117564248714006040 | 10005241175642487140060400910263584180921001040862928461876731928411436288887903257999275215517953713323394042649289643635169835505310362446935859118184370 | 2025-04-16T20:49:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.588248 | [
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PO_1000510200699599747890805 | 10005102006995997478908057621268375372997136703280552385886714676182490374374725855067884160296640346805052743132627269642978313615782851553526406209462042 | 2025-04-16T17:26:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.418113 | [
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PO_1000509135174855343406742 | 10005091351748553434067428931317295198192203966069768114689432712845671197535822106350683159566980933082069607118622507909130242087548415300967325306059902 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.239296 | [
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[
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PO_1000548536421296937482359 | 10005485364212969374823596911762975268386143795403061845645184736089697340491044336608431154601663693940173503065628164097712242988400660399503926690441692 | 2025-04-16T17:45:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.209307 | [
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true,
true
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PO_1000557623247573557210251 | 10005576232475735572102511298760880249154339264188712519708319503993859693711779496596422723002596438868687664919212738046722257025328455047999364435341070 | 2025-04-16T15:44:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.738473 | [
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PO_1000597012533483697119148 | 10005970125334836971191487902522559858560241388309298159675699993974917385773267440740809526359843063781129177676805226318923717897983125070133393359662054 | 2025-04-16T16:43:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.320329 | [
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PO_1000556175257440865036351 | 10005561752574408650363516415091061570678089672936284311787354510105787645211464048254440157562495665290498305321657498338510544329049466091742240290448558 | 2025-04-16T15:43:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.920992 | [
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true
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57
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PO_1000574022569095415506629 | 10005740225690954155066290644983898094718961360627207552581247162850603407730865458472810440320147975412789580724916290510885281334025319079249826111571688 | 2025-04-16T15:43:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.57697 | [
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true
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28,
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9,
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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_1000591383200590891685071 | 10005913832005908916850713096735161368226322149506463498797855819518414265389099268525965510690990536920565001940046324990302776772478185425398390009562327 | 2025-04-16T20:42:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.137855 | [
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[
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[... | [
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true,
true
] | Cd4Li4Mg3 | Cd4Li4Mg3 | A4B4C3 | [
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] | 11 | 3 | 3 | [
1,
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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_1000530656919793942935582 | 10005306569197939429355827680391827407437492541742856736052740963910724095915001098732677202885081131043847647066943018195015206180897583261414189962013274 | 2025-04-16T17:54:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -75.11593 | [
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[
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] | false | null | null | null | null | null | 0.332544 | 0.170023 | null | CO_6103084041074856648893057 | 6103084041074856648893057101390485576823599972755634499618429670119102902949872026954278727916813011425353578380027390502789029936487457370810928460675673 | 3324511584033901552152899044158810258732058156486145629762437970033412052417024427270495241454571610177249511910401036192241036167834029192174904444298577 | [
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[
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true,
true
] | B2F10Sn2 | BF5Sn | A5BC | [
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] | [
0.14285714285714285,
0.7142857142857143,
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9,
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] | 14 | 3 | 3 | [
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1,
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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_1000542618493406202617449 | 10005426184934062026174490427482441264128778658354979237496374978566342349343542056020230094394896252737253043961187037331563358236266787093190830651722444 | 2025-04-16T20:41:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.836608 | [
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[
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] | false | null | null | null | null | null | 1.292667 | 0.4857 | null | CO_5318864862832415280507995 | 5318864862832415280507995551957018751036529310247068477611834127050578584770814644767157044668916277060096213619408526298879880858805726710133682888553579 | 11415048550540661716822606016753021045706626234793051574832096499304636792564854608870250854042170901855137441806903978218788037599334682160992640682386868 | [
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[... | [
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true,
true
] | H12I4Rb8 | H3IRb2 | A3B2C | [
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0.16666666666666666,
0.3333333333333333
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37,
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PO_1000676911100413142418738 | 10006769111004131424187383061882087038171931741401894718121850617638335542611531315851509189120218939566724479136369570591632742207608903345966897437969669 | 2025-04-16T16:25:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.113015 | [
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PO_1000679975385084587063626 | 10006799753850845870636269161492623225202023896368023070048423675526315436581078213709621382848157935360115378675744688655765379898575811534550480804714065 | 2025-04-16T16:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.560679 | [
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PO_1000610582026502743409958 | 10006105820265027434099584003544649375157387092823896309679069930018898278354140168155466079241583663816421743914331629933432520380785037282250858997928366 | 2025-04-16T18:12:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.052497 | [
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PO_1000654622002314235661359 | 10006546220023142356613593221320354381139883571021189883949764555494830182063441734088888986229438478850290535082389253548781540252809194117985474662189204 | 2025-04-16T18:49:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.779764 | [
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PO_1000663950725750981480410 | 10006639507257509814804105659761962554653006309946791145141327674254064056603760941133736162386827042854700408083105523843094579847228354515579276426311157 | 2025-04-16T20:48:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -104.827121 | [
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PO_1000695514384550016541215 | 10006955143845500165412153967223598449091040081901692159435380249566715653441172355957644039024301495849284917618912492524020363697211268553187884144954268 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -166.62944 | [
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PO_1000625332621626783056117 | 10006253326216267830561170740246439588502467341298638495895294636401811335942046286538789193545321311013911124744489190646390797220661745239988937407750789 | 2025-04-16T21:17:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -72.167549 | [
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PO_1000635378144929734118540 | 10006353781449297341185403419972627888530098357544241516415827286938457025983355391760676778616113882874304954449876996182202539535222913058394533137476294 | 2025-04-16T17:11:10 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.347739 | [
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PO_1000651259980709899530299 | 10006512599807098995302990398637150414047040244113141956014250836961641758349043299470815504605848115301079284462536037346762487747695927333854115550115448 | 2025-04-16T20:43:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.747936 | [
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[
0,
4.235343,
0.000001
],
[
0.000001,
0.000001,
6.659551
]
] | [
[
2.1176705,
2.1176715,
0.000001
],
[
5e-7,
5e-7,
3.3297755
],
[
7.78495e-7,
2.117672278495,
5.184427655745001
],
[
2.21505e-7,
2.1176717215050003,
1.4751243442550002
],
[
2.117671278496,
7.784959999999999e-7,
5.184434315296
],
[
2.... | [
true,
true,
true
] | CdRh5U | CdRh5U | A5BC | [
"Cd",
"Rh",
"U"
] | [
0.14285714285714285,
0.7142857142857143,
0.14285714285714285
] | [
92,
48,
45,
45,
45,
45,
45
] | 7 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005802358_2_45__id_301056",
"alexandria_3d__file_alex_go_aad_053__id_agm005802358__trajectory_0__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... |
PO_1000602622335676995377914 | 10006026223356769953779149094776087778067274217440672079472117783810660348244098038009715101107066286852986418050513670734048657709114403474945244618502724 | 2025-04-16T17:10:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -5.348401 | [
[
0,
0,
-0.00005404
],
[
0,
0,
0.00068733
],
[
0,
0,
-0.0006333
]
] | [
[
0.00001722883085525049,
0,
0
],
[
0,
0.00001722883085525049,
0
],
[
0,
0,
-0.000006237233692132028
]
] | false | null | null | null | null | null | 0.000687 | 0.000458 | null | CO_1319675369267078371828702 | 13196753692670783718287022815032026148245429643782093854305697617254948397674287542979186050793361818047629891216903971215121502000083287785484130458574386 | 7899753934422021107317093941992014851852782621616538771709365912939911954200471998045800468691982690209625499747680141068025348395048968576675510327596793 | [
[
3.84351271,
0,
0
],
[
0,
3.84351271,
0
],
[
-1.92175636,
-1.92175636,
7.66978407
]
] | [
[
1.9217563312737673,
1.9217563312737673,
6.916103304527044
],
[
-3.3497693844448122e-9,
-3.3497693844448122e-9,
5.13840144306301
],
[
1.9217563543584484,
1.9217563543584484,
0.9841129085396466
]
] | [
true,
true,
true
] | HKRb | HKRb | ABC | [
"H",
"K",
"Rb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
1,
19,
37
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001834258_2_0__id_378281",
"alexandria_3d__file_alex_go_aae_047__id_agm001834258__trajectory_0__frame_40"
] | 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_1000685438420846667431807 | 10006854384208466674318073502351427629832091099434659782335173971373085252043117632317378313775446168575575816846140773249963108376117642808456781652706314 | 2025-04-16T20:22:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.363315 | [
[
0,
0.0258624,
0
],
[
0,
-0.0258624,
0
],
[
0,
0.0749677,
0.09065462
],
[
0,
0.0749677,
-0.09065462
],
[
0,
-0.0749677,
0.09065462
],
[
0,
-0.0749677,
-0.09065462
],
[
0,
-0.13886345,
0
],
[
0,
0... | [
[
0.0046515730620752295,
0,
0
],
[
0,
0.009066596211313284,
0
],
[
0,
0,
0.006717611735356562
]
] | false | null | null | null | null | null | 0.138863 | 0.1 | null | CO_6036121854633774037985164 | 6036121854633774037985164573826258446409311499154016938531896661656925415111294299742249135225445089659419512865898506311022188374448955715864507963188714 | 1400045873920146571976880575606710405137922432528440748643963451623350341038119940880327781781156910843325201008528184066877348068259544510923259075593128 | [
[
5.1863861,
0,
0
],
[
0,
5.99479144,
0
],
[
0,
0,
6.69490094
]
] | [
[
0,
2.1355207180046785,
3.34745047
],
[
2.59319305,
3.8592707219953213,
0
],
[
2.59319305,
0.9280892718875537,
1.624040701399025
],
[
2.59319305,
0.9280892718875537,
5.070860238600975
],
[
0,
5.066702168112447,
4.971491171399025
],
[
... | [
true,
true,
true
] | Cd4In2Na2 | Cd2InNa | A2BC | [
"Cd",
"In",
"Na"
] | [
0.5,
0.25,
0.25
] | [
11,
11,
48,
48,
48,
48,
49,
49
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005596902_2_34__id_291316",
"alexandria_3d__file_alex_go_aad_049__id_agm005596902__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... |
PO_1000667267963353346205079 | 10006672679633533462050796365426518558526195730147895387107236698098867713001892840439467270225315108954789165788606717171023308116878230754239082027579529 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.770066 | [
[
-0.00087141,
0.00050327,
0
],
[
0.00087141,
-0.00050327,
0
],
[
0,
0,
0
],
[
-0.00292502,
0.00168931,
0
],
[
0.00292502,
-0.00168931,
0
],
[
0.00056672,
-0.00239595,
-0.00083331
],
[
0.00026997,
0.00046744,
... | [
[
0.0000045744519704328474,
-0.0000046585750304315015,
0.000001699191565185021
],
[
-0.0000046585750304315015,
-8.013161491265221e-7,
0.0000029421350547771024
],
[
0.000001699191565185021,
0.0000029421350547771024,
0.000016620789277716067
]
] | false | null | null | null | null | null | 0.003378 | 0.001792 | null | CO_2834990061938537691928907 | 2834990061938537691928907394018139210392012651670991181480436448988691696320762956791643258052006969226960875221013677901557262422508745014284002519676895 | 2495168416305365328059995005990268239739870690576217567777420216135689048132825174690348651387857531676561757883143952236651399937099642860065600120419705 | [
[
6.20008277,
-0.0023214,
0.00704892
],
[
-3.10054304,
5.36914002,
0.00704892
],
[
-1.05010615,
-1.81824714,
11.65992128
]
] | [
[
-2.083967628644417,
3.5696679823164033,
5.83700956
],
[
4.1334012086444165,
-0.021096502316403143,
5.83700956
],
[
1.02471679,
1.77428574,
5.83700956
],
[
0.0027152075343463977,
3.576891595705253,
0.00704892
],
[
3.096824522465653,
1.78992702... | [
true,
true,
true
] | MgPm3Sm2Y6 | MgPm3Sm2Y6 | A6B3C2D | [
"Mg",
"Pm",
"Sm",
"Y"
] | [
0.08333333333333333,
0.25,
0.16666666666666666,
0.5
] | [
61,
61,
61,
62,
62,
39,
39,
39,
39,
39,
39,
12
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004630185_0_0__id_58797"
] | 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_1000690417211485595926981 | 1000690417211485595926981495366981819759107018039015315889943846130041792196263874611701552937466925941342257290884890971233505442942179403347247948775445 | 2025-04-16T15:43:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.069091 | [
[
-0.00017005,
0.00074052,
-0.00141734
],
[
-0.00289361,
-0.00149248,
0.00263193
],
[
0,
0,
0
],
[
0.00289361,
0.00149248,
-0.00263193
],
[
0.00017005,
-0.00074052,
0.00141734
],
[
0.00006492,
-0.00177532,
-0.00093535
],
... | [
[
-0.00005098450379285425,
-2.5740919861511435e-7,
-0.0000017072275081845958
],
[
-2.5740919861511435e-7,
-0.000032460984216603546,
0.00002486958022150163
],
[
-0.0000017072275081845958,
0.00002486958022150163,
-0.00006667067076953318
]
] | false | null | null | null | null | null | 0.004295 | 0.00255 | null | CO_5125851867777181951504066 | 5125851867777181951504066633989421027052178335448696596277490666507432088417724525014720546090705644413195453311980936239003141455549113497894596609061206 | 11344249477381296975655728658911715582236815128642136854873701126688941729550013739494818782466879352840429541436752951137446803287157009636747011997916861 | [
[
7.70251989,
0.10836119,
0.32894917
],
[
-0.25639467,
7.01130898,
3.69397803
],
[
-0.28948863,
-0.24862842,
8.96156348
]
] | [
[
4.097088341888977,
5.237980388869357,
7.361983574165991
],
[
-0.21115101783731163,
4.688232220669519,
8.106405075420312
],
[
3.851259945,
0.054180595,
0.164474585
],
[
7.367787607837312,
2.1828095293304806,
4.878085604579688
],
[
3.05954824811102... | [
true,
true,
true
] | Cd12Na5Tl2 | Cd12Na5Tl2 | A12B5C2 | [
"Cd",
"Na",
"Tl"
] | [
0.631578947368421,
0.2631578947368421,
0.10526315789473684
] | [
11,
11,
11,
11,
11,
81,
81,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 19 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005684211_0_0__id_297982"
] | 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_1000698799411243954022050 | 10006987994112439540220508813453406002242725148215062792596580302684311751201196085310994262232475506751577538573392577973745072517383212179777977258717893 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.753012 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00103384
],
[
0,
0,
0.00103384
],
[
0,
0,
0.00135405
],
[
0,
0,
-0.00135405
]
] | [
[
0.00009185295059824158,
0,
0
],
[
0,
0.00009185295059824158,
0
],
[
0,
0,
-0.00009912857168062853
]
] | false | null | null | null | null | null | 0.001354 | 0.000796 | null | CO_3501268440608689777165658 | 3501268440608689777165658545219007754677474643104027153330292837592580506231639494238898186646522719458646107799169702297946907725233336469002427252609539 | 237461103256736778347366337368870174965170342120385703341803438300486387839778355056869892605501581873631372512519501700794663564800931658560687504238354 | [
[
4.4091692,
0,
0
],
[
-2.2045846,
3.81845254,
0
],
[
0,
0,
7.18926727
]
] | [
[
0,
0,
0
],
[
0,
0,
3.594633635
],
[
2.204584622045846,
1.272817500605158,
5.300149045197898
],
[
-2.2045846037599404e-8,
2.545635039394842,
1.8891182248021023
],
[
2.204584622045846,
1.272817500605158,
1.8842123407097269
],
[
-2.2... | [
true,
true,
true
] | DyGa2Ir2Sm | DyGa2Ir2Sm | A2B2CD | [
"Dy",
"Ga",
"Ir",
"Sm"
] | [
0.16666666666666666,
0.3333333333333333,
0.3333333333333333,
0.16666666666666666
] | [
62,
66,
31,
31,
77,
77
] | 6 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004753817_0_0__id_73412"
] | 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_1000696874903464079869723 | 10006968749034640798697235018116709567679407079356339351231316873194659619480017997094901456378934385075193668326702620797469343848472741424582377193669799 | 2025-04-16T16:29:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.789338 | [
[
0.22107325,
-0.16876898,
0
],
[
0.11381106,
-0.08688422,
0
],
[
-0.01691989,
0.01291677,
0
],
[
-0.27887077,
-0.07358411,
0
],
[
-0.01639596,
0.03274825,
0
],
[
-0.00252597,
0.28840449,
0
],
[
-0.03591192,
0.00... | [
[
-0.0016852257328856912,
0.0024922200262828854,
0
],
[
0.0024922200262828854,
-0.00032320520302027374,
0
],
[
0,
0,
-0.001373065966286256
]
] | false | null | null | null | null | null | 0.33659 | 0.235036 | null | CO_1332369390867793555758759 | 13323693908677935557587591969860436689513070136075329638765763122287144379738613783219709814524111450840333292897306825423425766104179315195143490207717752 | 491494958509424591846631976455114805390713178689287862559351198810490474584035574657279593921965568286306142313335526051833456761296779792517821737315741 | [
[
6.98522,
-0.59904102,
0
],
[
-2.41909489,
6.5802834,
0
],
[
0,
0,
11.18256389
]
] | [
[
0.8268756789903661,
4.102285157157897,
0
],
[
0.8403059810847749,
4.092032363953694,
5.591281945
],
[
5.337961426428535,
0.6584885120950253,
5.591281945
],
[
4.496741046966762,
3.855289066394029,
0
],
[
4.288535804480645,
3.9788685669355197,
... | [
true,
true,
true
] | CdDy14Nd | CdDy14Nd | A14BC | [
"Cd",
"Dy",
"Nd"
] | [
0.0625,
0.875,
0.0625
] | [
60,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
48
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005797957_2_29__id_302193",
"alexandria_3d__file_alex_go_aad_053__id_agm005797957__trajectory_0__frame_7"
] | 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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