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PO_1002238875845206264797024 | 1002238875845206264797024752752872721715581730373388232276254993387062220024301041885763477367960896558564600611091606753255452658342009830195105107767892 | 2025-04-16T19:02:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.882185 | [
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PO_1002177185792149148216739 | 10021771857921491482167390235185109561051090460109015882076019524244009696091100227847634692248672662038522382664815533822037053098528086866652142544096153 | 2025-04-16T16:06:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.166639 | [
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73,
46,
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82
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PO_1002109204949485584951086 | 10021092049494855849510866279487515323198731794481374748610145791573555886693829026657637298364058303917626551243703376417633806917573284314077831521797889 | 2025-04-16T18:58:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -72.028632 | [
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PO_1002156319312671983190996 | 10021563193126719831909964166840531375942747711428289922126064516745713117719759495843101318373503222378378249226273236747490632562946758165322405387109885 | 2025-04-16T19:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.896321 | [
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PO_1002116012469180454562812 | 10021160124691804545628128035374496404160230050485601735560037505766868948461108304932836173184926648591637234855322875248498788453651533035817736122432943 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.560037 | [
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PO_1002177952432846717460458 | 100217795243284671746045826712284405922489540272124210180068325226718526981121531727108035792099997447284455896846940893770828232991243456304718455293988 | 2025-04-16T17:32:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -144.427563 | [
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PO_1002176977022809537306518 | 10021769770228095373065189318238639266632154638846793524486445191007732800516041391929800954687083774788623330903494676821817673886270413402921378120728449 | 2025-04-16T20:34:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -144.924167 | [
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PO_1002354095092960140566409 | 10023540950929601405664095340925277332272792654370833522333259819025605520672121913115017790440232641745542992308934698183166036356503750347269738279844044 | 2025-04-16T16:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -72.874136 | [
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PO_1002386986901780605916339 | 10023869869017806059163395660417885944346915976126007265656385822072270187155081046824901020031597487013079926093958216049262315966879529375393543913870379 | 2025-04-16T20:14:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.377601 | [
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PO_1002397117583325295015743 | 1002397117583325295015743564468613685055854777096220376273165353225995933941321275102352834223321301515188372493657935985153148756279680623015064826506798 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.199176 | [
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60
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PO_1002397365984786332111404 | 10023973659847863321114044570371970488677604378000554174168813807048990466234956909565624120736066407539767552595238790651972047373184949204926129385889477 | 2025-04-16T16:32:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.499958 | [
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PO_1002340428132247746860919 | 10023404281322477468609199898690930823352211202005821221867381295033721824629420092104658705421872285434948543769438750473312957535412616639577874316707299 | 2025-04-16T18:56:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -196.956086 | [
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PO_1002381000324123596764714 | 10023810003241235967647140357340538619435656679849871860652580446293547048171100605862354640882736353748756226966707608534118589914728067898118358343948260 | 2025-04-16T16:26:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -71.706932 | [
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PO_1002303866769922176483611 | 10023038667699221764836116425453864726723573462208417525025125010180519417582150109184547364803992291559151061319115823663706036217397255252456813996873492 | 2025-04-16T15:14:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -65.88641 | [
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PO_1002309065393705652253945 | 10023090653937056522539454567825127085599130022238302847066585074448256865017219497932013254566360546340407613090038116442418369924788259099812453600989245 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.798215 | [
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[... | [
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PO_1002357274103445356425841 | 10023572741034453564258410405276775854036305338572407775225346179512459227355992345546669442233369040381678320903789417584148924284925116978087152415692942 | 2025-04-16T16:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.188458 | [
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PO_1002348833434289594394405 | 10023488334342895943944052611549073503878038040489925683546655486261412801783121585471627747797985242053243547370596119777102735339184287184265569963860004 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.187366 | [
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PO_1002337917937969293691319 | 10023379179379692936913190163587996422721177179796859051321261151010599797267311952905897437312666480618461811879949334731428038649752651235105817006880746 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.758403 | [
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PO_1002369091695587372453152 | 10023690916955873724531522139537537494744891046138057808463964253810060371147058194446186457058722331465151243782062962368039059357491625493845732890192059 | 2025-04-16T15:44:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -87.883451 | [
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PO_1002353056783538271219918 | 10023530567835382712199187471268615659822793989471076188874555077711773149138674849728058606808902004163864391668053294704000226905327513067605870202885142 | 2025-04-16T17:49:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.030321 | [
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PO_1002329688405720610590030 | 10023296884057206105900303967421145182912219054897950775421904391114293435063442143600755499978647944007221018829453477086813813235465054445799831545875437 | 2025-04-16T20:35:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.246545 | [
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PO_1002329943980386022075135 | 1002329943980386022075135045417019907006947330387902808813202473615054476118671329011276773424577821506004310748836450013289030366154822892759236414690706 | 2025-04-16T21:37:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.39701 | [
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PO_1002304208958816264175945 | 10023042089588162641759453219846900811744174313516837327865570287411444966154451978986392701592233569546597099112089590741970833181582501259157492735816806 | 2025-04-16T16:32:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.210647 | [
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PO_1002354154014958715421126 | 10023541540149587154211260974758703534881650551627052019180200183943469554498503322271109803769647556334237400480511445572149770045667913675335946010469284 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.259067 | [
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PO_1002315269443186676084441 | 10023152694431866760844413041616353979310329928476901664191148736949279816777651077404260728307494579294967961388837633327763622253283464249646860364267661 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.366152 | [
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PO_1002383017787073759485499 | 10023830177870737594854998258971082703226470441474646427529331507561416357479437145545532849800415785590510120892453069571330085869284713489852675848246405 | 2025-04-16T18:49:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.902291 | [
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1.82741898,
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3.41666974
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[
-1.827... | [
true,
true,
true
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"Be",
"La",
"Ni",
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0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
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28,
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28,
28,
28,
28,
28,
28,
28,
28,
28
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1,
1,
1
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PO_1002373436330435920452141 | 10023734363304359204521415395972161253830379337029913094019833046215339602655231948119398937918852498104733719894502607039546898942665355274335162438617381 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -543.322234 | [
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[
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[
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... | [
true,
true,
true
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0.058823529411764705,
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... | 68 | 4 | 3 | [
1,
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PO_1002315409841101693075587 | 10023154098411016930755872723755654821752192249153267070632211321742008252154387713783188759934993537967736586589653237159320820256488960964812923336486285 | 2025-04-16T20:26:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.219684 | [
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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 | 0.047782 | 0.023891 | null | CO_1077824416734859521558762 | 10778244167348595215587624787713456281096800893333528321679031753341543583454975027273962114505432314549506562724436345868881724413525667587199918741299484 | 5800945283697456979341688426386885169778770957179583647021100732836540126207302910478233177390026483685763733448076369870727383522787323728557551029860466 | [
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[
0,
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[
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[
... | [
true,
true,
true
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"Cs",
"F",
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0.25,
0.625,
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55,
55,
67,
9,
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9
] | 8 | 3 | 3 | [
1,
1,
1
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"sAlex__agm005881183_1_8__id_251279"
] | 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_1002366651147552498003040 | 10023666511475524980030401950939232176511782718123098806900527521688762729983506847036792764464446217760832901054853886522147108250345282670076778050093457 | 2025-04-16T17:29:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.271638 | [
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[
0.3175655,
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[
0.15562597,
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... | [
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[
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... | [
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true,
true
] | C2H7Nd | C2H7Nd | A7B2C | [
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0.1
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1,
1,
1,
1,
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60
] | 10 | 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_1002371162451823407445276 | 10023711624518234074452761477428084350449187185023678291045644526708362516846871665730394566361859040403949563922853259657358126759550262274869294180643779 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.286407 | [
[
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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 | 1.083432 | 0.558424 | null | CO_6340046532657628823052180 | 6340046532657628823052180958411645943432092324530424008371543752753461262447710831511967970190896546988001902565933554383818294715104620854010087997585190 | 9467838368233164591275766356273526039374796063945920336842708416321409180042742018082197584452083058436396878488777744758977511584291822921710848277131058 | [
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[
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3.9692905726370586,
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... | [
true,
true,
true
] | H8Cu3ErRh2 | Cu3ErH8Rh2 | A8B3C2D | [
"Cu",
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"H",
"Rh"
] | [
0.21428571428571427,
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0.5714285714285714,
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29,
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1,
1,
1,
1,
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45,
45
] | 14 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm006799859_2_99__id_497956"
] | 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_1002354041541737739025880 | 10023540415417377390258801051727284623967104230521020747316684032312552462292943377415474418949093879217005497749116782993729949102769937327224636641120549 | 2025-04-16T16:08:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.573491 | [
[
0,
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[
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[
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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 | 0.018688 | 0.009271 | null | CO_1265439377788674516471191 | 12654393777886745164711913438839097930257753038500488486785672129867888861094702684776989721014506783837047372867647489570613668127302828463691225109529891 | 3953385723557965753390538718272169907080042712617082168008959205229475624729177042891935944891994827439510542230161792489285081560546657413496967138864963 | [
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[
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] | [
[
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[
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2.0852... | [
true,
true,
true
] | Au2Ce2Ga2Pr | Au2Ce2Ga2Pr | A2B2C2D | [
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] | [
58,
58,
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79,
79
] | 7 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004551613_2_9__id_64081"
] | 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_1002392253154533583433864 | 1002392253154533583433864575417968410817099069675802498056245662524534389747420849120610386783378318620589441859827146229412100481963293115042592308507526 | 2025-04-16T18:31:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.563236 | [
[
-0.57891588,
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0.09079845
],
[
0.80087101,
0.50569064,
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],
[
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],
[
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],
[
-0.54700612,
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0.47450261
],
[
0.18745936,
0.709... | [
[
0.004029290751213538,
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[
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],
[
0.002187712056520854,
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0.002143704954504352
]
] | false | null | null | null | null | null | 1.039433 | 0.61286 | null | CO_2981857388163566617299643 | 2981857388163566617299643307165396726334432357990679085071417163315398589841649337961914142608733059025238559611199062265006613447461704118182899172004408 | 4803676954969813463637968574837394917473393763852880411469001195297733578831379582524711874793882733884058509396070914907990327847176098703792181470649122 | [
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[
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],
[
1.00296897,
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] | [
[
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[
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[
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2.4266673906968244,
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],
... | [
true,
true,
true
] | Er3NdPm8 | Er3NdPm8 | A8B3C | [
"Er",
"Nd",
"Pm"
] | [
0.25,
0.08333333333333333,
0.6666666666666666
] | [
61,
61,
61,
61,
61,
61,
61,
61,
60,
68,
68,
68
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005958326_2_60__id_212404",
"alexandria_3d__file_alex_go_aad_013__id_agm005958326__trajectory_0__frame_39"
] | 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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