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PO_1000848189034714420432451 | 10008481890347144204324516603364731793207266096295334867386742557029350532553029373685273718146093502421937232368585370749350791821073429582670605147250874 | 2025-04-16T16:25:53 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -29.800858 | [
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PO_1000807590128901157655293 | 10008075901289011576552934359516518234652065704132346050637391894129257714975630733882200278433768352802292375679620568676942837645834018758553731433132566 | 2025-04-16T17:11:10 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -32.560185 | [
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PO_1000812639800680033071085 | 10008126398006800330710859547428488583988952248400086682000440650800453199852468251493669566082820364625559229249682086556759358173190738638829969841506172 | 2025-04-16T16:23:10 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -29.687604 | [
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PO_1000819427215713912512907 | 10008194272157139125129071299484298240533446020171661868518342473386299384332320225570949367550630892553976166644702857272898438675006010224183452131606568 | 2025-04-16T17:13:46 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -14.742619 | [
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PO_1000868811202388075692996 | 10008688112023880756929967160056313657353337422011891587396709851364748287420040792615600640737434033264109443083849315502078834889880774598963944018482167 | 2025-04-16T17:18:49 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -34.2601 | [
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PO_1000823063910532008191877 | 10008230639105320081918771712662208915621019382827985022305194945477818737706587503275474104691400244938324085521631520142883599258734146789562352375743274 | 2025-04-16T17:26:14 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -11.54418 | [
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PO_1000810153629990926886344 | 10008101536299909268863444744577922195659005117333536374502893130165683280344962563761655269813017518255224269843711646074512752254970722701240253798631836 | 2025-04-16T17:19:41 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -21.648167 | [
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PO_1000825126153263773336537 | 10008251261532637733365370333831649789185881606262725016256113804904792931303159461029604212780228617336449925272507400249217730064483424774852490512449968 | 2025-04-16T17:44:53 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -64.35049 | [
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true
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PO_1000887782907412595603115 | 10008877829074125956031155188938079489478386569043125871160833963837503037450380297573118078118045707823615604227843626989869126465215675278071161512783084 | 2025-04-16T16:47:36 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -25.934025 | [
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PO_1000879799668131971774349 | 10008797996681319717743491804560076051840461594304822917099178321374267042471652856306309948123229877563138196744934277673293982336748599587552070718813287 | 2025-04-16T17:55:11 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -13.35886 | [
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PO_1000874421587046127845282 | 10008744215870461278452823680042141290974661639491738565175457655943179332158251234555529722684056288803391558543684607362632944987452467459116676012466999 | 2025-04-16T17:42:15 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -28.713414 | [
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] | [
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true
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33,
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PO_1000894002466294886048349 | 10008940024662948860483491894337930400948575833229314681621143322638029256698845172249698168068181232314586901485923679392162835660357579259450632278781548 | 2025-04-16T17:33:30 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -10.219302 | [
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] | [
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true
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0.5
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12,
12,
29,
47
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PO_1000811298419549062862843 | 10008112984195490628628430066445122337868533665047850855725076202381310141420889588346225149830501644901054803878074007247515711857603722930777621843542564 | 2025-04-16T17:50:00 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -42.629865 | [
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PO_1000856875001179764366500 | 10008568750011797643665002164561908479101663421192177420372228052746772620515838422819921480989170990816209049595066002814207807161233095626204671216082297 | 2025-04-16T20:52:54 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -62.203241 | [
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... | [
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] | H12Ag2Cu4Sn2 | AgCu2H6Sn | A6B2CD | [
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] | 20 | 4 | 3 | [
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PO_1000804284328255565136969 | 10008042843282555651369697767324985105714988059278212066287430430145040706339908772175394305805029380280440793991916776652434811599712988658605055025353987 | 2025-04-16T16:57:33 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -55.833862 | [
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PO_1000831643902898550088982 | 10008316439028985500889821741067682201440776693401191330838107283775694158783151027709184969924526411559468869692568037984588522160585524650531490794075628 | 2025-04-16T17:03:28 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -28.213903 | [
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PO_1000881014749761243254515 | 10008810147497612432545151972514019463970564844172071155048185672913573234407594494246993839894116362696932802481656775283570777734231599714617952597429842 | 2025-04-16T18:15:45 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -42.453071 | [
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PO_1000825954456683119641201 | 10008259544566831196412015413767386561296831354317343542970286344257753945705987367133388094656710031015454845389195696339825701576692473780051529862399373 | 2025-04-16T18:30:57 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -61.563983 | [
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PO_1000802034720135497148019 | 10008020347201354971480192373085627309408248308251787079349045523622949989187413910582288370409172980470331965252768400218064008264634015468497365435648724 | 2025-04-16T18:22:53 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -42.179262 | [
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PO_1000814274708382520006323 | 10008142747083825200063230013095116613471088075770856232163325240144178256673066842113081387419596777399450364929272512502038224848301535467985830089164429 | 2025-04-16T20:27:55 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -95.266033 | [
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PO_1000815433632964117298167 | 1000815433632964117298167535287638113209203356379230860287064956564556266067675176549844730334845895925822136311466912696875553263690675509675173189398989 | 2025-04-16T18:21:24 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -159.692765 | [
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PO_1000850426830142476804832 | 10008504268301424768048325129907264035551768250828475444589813668489769758095068367452678110587805139655487282588438804528224029916524157415806925232902151 | 2025-04-16T18:33:20 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -26.158457 | [
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PO_1000814779767732014472925 | 10008147797677320144729257418724181703783778217639623521686590888098898110840063041046386474269517213728303521469728109942170857736559381776183894703243658 | 2025-04-16T17:19:38 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -41.350608 | [
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PO_1000814644932396394408826 | 10008146449323963944088263757888896902563826584306663747835512148978768125986990904598349890661026781884765001124498000360315930263046727089316810171664543 | 2025-04-16T17:29:12 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -23.450304 | [
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PO_1000856380530301540559154 | 10008563805303015405591547811788724411042139219664433313816447574356917713891173518605020727825205165524870236043947357592169583270414639543880234749041968 | 2025-04-16T17:27:48 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -143.333273 | [
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PO_1000811641862600245967506 | 10008116418626002459675063578160914249287468946234146204272168061749777669159928093648624504323031375029727904251319772212074756989289796320813534197109357 | 2025-04-16T18:16:00 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -22.930854 | [
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PO_1000851440184227818903318 | 10008514401842278189033180729014970317686917049884242640154412210755608296272486025202227727955772514905702902466161452086880501081877483545852550833108798 | 2025-04-16T21:37:17 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -37.13 | [
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[
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] | false | null | null | null | null | null | 0.004847 | 0.00359 | null | CO_1054314826705140451412793 | 10543148267051404514127938712677579088609477575862903330727861879154667764146037767625055617219298490599243225449621715355466549603273037021434162890053258 | 9346748215663759100263438414374687099682518429371895910632643952424517307690163638691979819414619583586764775856151584917705805764559275691423020562084608 | [
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1.20788392,
1.81298158
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[
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8.28311608,
1.81298159
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[
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8.34236242
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] | [
[
7.395160269191751,
6.387692811927544,
3.8725854432310487
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[
1.9134579203125814,
7.820068820645001,
2.282141772622245
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[
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0.5606443659791943,
4.581881172192062
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[
2.9964681300000002,
3.98689873,
5.9841627950000005
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[
-0.9... | [
true,
true,
true
] | Er7ScTm12 | Er7ScTm12 | A12B7C | [
"Er",
"Sc",
"Tm"
] | [
0.35,
0.05,
0.6
] | [
68,
68,
68,
68,
68,
68,
68,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
21
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003703185_0_0__id_2593087"
] | 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_1000857775155185877555743 | 10008577751551858775557437126426660509121963997819393818337120252729672594551200069559554928308004713172326446724346040076355725946524470034434079133223493 | 2025-04-16T21:37:17 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -13.182675 | [
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[
0,
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0
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[
0,
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[
0,
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0
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[
0,
0,
0.000025979420408229693
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] | false | null | null | null | null | null | 0.028816 | 0.014408 | null | CO_8618003451377624087676901 | 8618003451377624087676901285412870912093701817007032614431563073613411310642741920060001591129122555479914440016940357872624063270492629936759777369951455 | 7546518110662251766923460692238006991511117907853804411634476479236880605016004129754442416619372136756211678424052679266937763641727298391721510467227785 | [
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[
0,
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6.89121552
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[
1.927709095,
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5.16841164
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1.927709095,
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1.72280388
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[
0,
0,
6.616022753106648
],
[
0,
0,
3.7208005268933526
]
] | [
true,
true,
true
] | Al2CaPb | Al2CaPb | A2BC | [
"Al",
"Ca",
"Pb"
] | [
0.5,
0.25,
0.25
] | [
82,
20,
13,
13
] | 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_1000803022705045840560359 | 10008030227050458405603590158809920702478980915624698015809022841335999039139664986225801870569801120863714700248804450266935448674913577572515343816939448 | 2025-04-17T18:48:22 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -72.704605 | [
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0.00224094,
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[
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[
0.182166,
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[
-0.1... | [
[
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[
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0.000044675773613685226,
0.00007735560386476962,
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]
] | false | null | null | null | null | null | 0.408476 | 0.198352 | null | CO_7311100503037026245252545 | 7311100503037026245252545346207101041968144779523434370708341471020464631744069677018577043785360786245084100507440770379754639800980343020406984765426406 | 11173840753835324663356155784852282914881783334512864666342546357454983044850428233985558697736625029450063602741012271349212616221822615210289398880188217 | [
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6.12048293,
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[
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0.0015685110196747118,
4.0793223756911745,
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[
3.5325859889803257,
2.040026... | [
true,
true,
true
] | Na3Pr2PuS6 | Na3Pr2PuS6 | A6B3C2D | [
"Na",
"Pr",
"Pu",
"S"
] | [
0.25,
0.16666666666666666,
0.08333333333333333,
0.5
] | [
11,
11,
11,
59,
59,
94,
16,
16,
16,
16,
16,
16
] | 12 | 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_1000862040207620155975709 | 10008620402076201559757099389283401801883092642963678383757620125231998996187946475161646883001021441640383099516405815757599535805164688029204016710526608 | 2025-04-16T17:54:49 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -13.267119 | [
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[
0,
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[
0,
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0
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[
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0,
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0
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[
0,
0,
-0.001744122117201225
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_6664389210387820879792808 | 6664389210387820879792808340924324857919681975673742223833621916480242554467014658891744208804633487033649967996431823802080682803797115879227345151645839 | 8027979061094540650189473564990069904243979161902485658283192629450123659895944678293451329895326150073307779676208282744158762181740331116385947378954335 | [
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0
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[
2.72438577,
1.57292486,
4.44890334
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] | [
[
2.7243857725,
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1.112225835
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[
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4.71877458,
3.336677505
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[
5.448771545,
3.14584972,
2.22445167
],
[
0,
0,
0
]
] | [
true,
true,
true
] | BiErHgPb | BiErHgPb | ABCD | [
"Bi",
"Er",
"Hg",
"Pb"
] | [
0.25,
0.25,
0.25,
0.25
] | [
82,
68,
83,
80
] | 4 | 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_1000823248556115721799844 | 10008232485561157217998442606746138394539511078446907773201571001638088457992035556572951498182685300534078332553212987415132757816400825157129261311747378 | 2025-04-16T16:50:03 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -14.809024 | [
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0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
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0
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] | [
[
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[
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-2.5652602507380188e-9,
0.02883475885257407
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_8430791001505883171891376 | 8430791001505883171891376624927212488500276214696044117845197312938583298293951184753915948289231472379708515322671283445029076607143209230090471116926409 | 3354745303412093215460906830709514508150623269004648930734123975758033965557227283796841757044943471276686187273387042563253474049033471593512050994472880 | [
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[
4.8906851,
5.70068035,
1.6e-7
],
[
-6.20077268,
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3.10993339
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] | [
[
2.445342215,
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1.554966855
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[
3.755429125,
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1.554966855
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[
0,
0,
0
],
[
6.20077201,
2.8801542099999997,
1.6e-7
]
] | [
true,
true,
true
] | BrIn2Y | BrIn2Y | A2BC | [
"Br",
"In",
"Y"
] | [
0.25,
0.5,
0.25
] | [
39,
35,
49,
49
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004126300_2_11__id_7594005",
"alexandria_3d__file_alex_go_aag_011__id_agm004126300__trajectory_0__frame_1"
] | 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_1000838655060431237109625 | 10008386550604312371096258493539830160411117934403933251917345200257990078736010291137071248811574999458684373301092699030241312847420070857658373214581410 | 2025-04-16T15:09:30 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -25.767691 | [
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0,
0,
0.00120426
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[
0,
0,
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[
0,
0,
0.00317517
]
] | [
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0
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[
0,
0.000016614135828987876,
0
],
[
0,
0,
0.00003200570981643424
]
] | false | null | null | null | null | null | 0.004379 | 0.00292 | null | CO_1138511956381162594182580 | 11385119563811625941825805965393470666617775302542153184740801961966224982949822845872751541560258628145227278223864663637806048452919053004676808197102660 | 7625240199738854022633501568297571057537109193358354369668263499828592759916818783219559338455030252857551748496045556119114520293837991197489275904401658 | [
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[
0,
3.55497175,
0
],
[
-1.77748588,
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6.12711366
]
] | [
[
-2.2204040386705793e-10,
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0.2720933535823728
],
[
1.7774858911140372,
1.7774858911140372,
2.035208481165475
],
[
-2.089199676104521e-8,
-2.089199676104521e-8,
3.819811825252153
]
] | [
true,
true,
true
] | CuGdTh | CuGdTh | ABC | [
"Cu",
"Gd",
"Th"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
64,
29,
90
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001834098_0_0__id_7075925",
"alexandria_3d__file_alex_go_aae_046__id_agm001834098__trajectory_2__frame_1"
] | 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_1000894637496689521545127 | 10008946374966895215451278195503747426574122290803520940130751307007455538207522304096818859032832834274210521368501100304372229652789134538411843125516543 | 2025-04-16T16:46:17 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -8.790613 | [
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[
0,
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[
0,
0,
0
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[
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] | [
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[
0,
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0
],
[
0,
0,
0.00003747556244455718
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1189556604681722346840736 | 11895566046817223468407364428507815383098656310806628014678533459351780569186416680414026796910469886583526101740835268331215773523971194894381516182837705 | 11538154161703061245058494002565025243706997621191590958673765171390844660955594197273292908418476695523748694569136513748867168019235610332263055743206645 | [
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[
2.56521213,
4.44307775,
0
],
[
2.56521213,
1.48102592,
4.18897387
]
] | [
[
2.5652121325,
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1.0472434675
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[
0,
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0
],
[
7.6956363975,
4.443077752499999,
3.1417304025
],
[
5.130424265,
2.9620518349999996,
2.094486935
]
] | [
true,
true,
true
] | CdCl2Sb | CdCl2Sb | A2BC | [
"Cd",
"Cl",
"Sb"
] | [
0.25,
0.5,
0.25
] | [
51,
17,
17,
48
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003939102_0_0__id_8306429"
] | 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_1000834005030584765835246 | 10008340050305847658352466767602777517274240837985160644638394552194015909785952957535057134319061385859029855968162793146332197364856278882618209756737246 | 2025-04-16T15:42:34 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -110.798232 | [
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[
0,
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[
0,
0.00071228,
0.00071228
],
[
0,
-0.000... | [
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[
0,
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0
],
[
0,
0,
0.00020999372081213183
]
] | false | null | null | null | null | null | 0.002915 | 0.00087 | null | CO_1117295781953218344890349 | 11172957819532183448903492950301016104055962901287210102066285115075802903850855029113368820618797854418939804779651307987080149168573311617668902937728940 | 12096011612522775886968693192272337085290739564263628987982661897004785493683122993962152394354524667933553201039328515781522393777136176075164084386691159 | [
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],
[
0,
10.01330817,
0
],
[
0,
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10.01330921
]
] | [
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6.753322291855758
],
[
0,
0,
0
],
[
0,
5.006654085,
5.00665460... | [
true,
true,
true
] | Cu4La6Pd10 | Cu2La3Pd5 | A5B3C2 | [
"Cu",
"La",
"Pd"
] | [
0.2,
0.3,
0.5
] | [
57,
57,
57,
57,
57,
57,
29,
29,
29,
29,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005634352_0_0__id_4159470",
"alexandria_3d__file_alex_go_aad_017__id_agm005634352__trajectory_1__frame_0",
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PO_1000899994728600176794306 | 10008999947286001767943066298141615859042615025316838815403685157998430147846845971215397414909059275996169598076577681642801583638642310334939825602777378 | 2025-04-16T16:56:16 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -84.672595 | [
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PO_1000811301690217595956721 | 10008113016902175959567212205510955802324575238529011334527942073505859648590664840014063697626903954012500602190162054091377328747567861857027005173184491 | 2025-04-16T21:13:40 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -23.007941 | [
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[
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true,
true
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0.3333333333333333,
0.3333333333333333,
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67,
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78,
78
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"sAlex__agm003601320_2_79__id_2457486"
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PO_1000882380659692273151908 | 10008823806596922731519087899483422570548540960719064505473709682424554201422454574700265506218817085695369506736287599927526078209228170752193937880242710 | 2025-04-16T19:49:39 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -20.295776 | [
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[
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true,
true
] | Cu4Np | Cu4Np | A4B | [
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0.8,
0.2
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93,
29,
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29
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PO_1000889899875529676138414 | 10008898998755296761384143355013985736860698173313275080479911447866281349470261834698071525758132900884798294906440045642224860225535709403609776454586941 | 2025-04-16T18:58:19 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -49.723888 | [
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] | false | null | null | null | null | null | 0.445191 | 0.366061 | null | CO_5495011282662060599678574 | 5495011282662060599678574255682293116353272750558081773705929414268241265572061283663676489292360025213192039758488416848687955095104040962435912984009520 | 1734552925740713442329397704817337301929519415541004606092103409468929855762357187234397031321448105964909113966080904675910296595238543969611463879527349 | [
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[
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1.6576125978699692... | [
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true
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PO_1000848315922580139390554 | 10008483159225801393905546047429353100602276645217791414066503783608700656876793939247441743738803794074824741540877295954639527883208714710052832433493223 | 2025-04-16T20:04:32 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -33.743926 | [
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[
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[
5.... | [
true,
true,
true
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"Dy",
"Pr",
"Sm",
"Y"
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0.2857142857142857,
0.2857142857142857,
0.2857142857142857,
0.14285714285714285
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59,
59,
62,
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66,
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39
] | 7 | 4 | 3 | [
1,
1,
1
] | [
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"alexandria_3d__file_alex_go_aab_035__id_agm004548123__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_1000860693089861452180000 | 10008606930898614521800003966197930848531429727389754213076888966019143428415339664582498495565732258480091308782257556141502424278897441305089034831129911 | 2025-04-16T21:13:40 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -33.85544 | [
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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 | 0.002629 | 0.001369 | null | CO_3849565947934376616889508 | 3849565947934376616889508840110094606116769004047083519012002776754584973273054466531581476396932086581956243686236780053254032017363991224146605147104161 | 3802482839247760110046374340314499619654515288422423575929861075867495475489323371172972856275895182804018049447432843973538614527084044485635062317138566 | [
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[
2.66701364,
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[
2.66701364,
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] | [
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4.000520465,
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[
4.0005204625,
2.25450258,
4.39406839... | [
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true,
true
] | Au4Er2Zn5 | Au4Er2Zn5 | A5B4C2 | [
"Au",
"Er",
"Zn"
] | [
0.36363636363636365,
0.18181818181818182,
0.45454545454545453
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68,
68,
30,
30,
30,
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79,
79,
79,
79
] | 11 | 3 | 3 | [
1,
1,
1
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000811547058049416851683 | 10008115470580494168516832894761311253187330041963265187241380519139267798087649030994524818139921020225350816498741575430336139776645536247555620591643354 | 2025-04-17T17:45:49 | DS_gxjhn6vdjnxg_0 | 1 | VASP | PBE+U | -134.743908 | [
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[
0.00015344,
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[
0.00015344,
... | [
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[
0,
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[
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] | false | null | null | null | null | null | 0.001631 | 0.001507 | null | CO_1174079751370676808378647 | 117407975137067680837864719052235239086708368325193178714798182200018568233420717010439256173646824221426364064329707724593006736530796572836126871586172 | 4074640552652861980585488245882526759293612915074357155634316841787164499292900604279940478844586420742504023052149900945514415558582626749449402319105317 | [
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[
0,
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5.46263971
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] | [
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[
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2.212251915,
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[
4.34966605719492,
2.212251... | [
true,
true,
true
] | Pt4Ru12 | PtRu3 | A3B | [
"Pt",
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] | [
0.25,
0.75
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78,
78,
78,
78,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 16 | 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... |
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