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PO_1001896926293300182568193 | 10018969262933001825681938782121170177580709945906508599313962369647563600808879963940442336355279178454279392323651627024620646829576050902039822305791501 | 2025-04-16T21:27:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.873121 | [
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PO_1001857327633618832495996 | 10018573276336188324959960078003559001653233611677258184933416787115997879684588183626309184337349401008412042140086284685776706886979913408636413666419447 | 2025-04-16T16:57:33 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.251801 | [
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PO_1001852661744140544761975 | 10018526617441405447619752831865896212377700620476741837401649042029690626640099739938036474392997537375853952937996218565927890937643982442874664581121243 | 2025-04-16T17:55:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -104.576621 | [
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PO_1001888461971009036562961 | 1001888461971009036562961360810550070382442172897769751795753607691539795560089889228378810670986584272154955312629720983198707132328818220743050694578478 | 2025-04-16T16:29:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.988433 | [
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PO_1001898052031035001940000 | 10018980520310350019400004255643956903748484528341823977068163704526280283916183227285488523361688653400310453618538971852736865595428263550916723618581814 | 2025-04-16T16:30:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.387893 | [
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PO_1001891842207207041884798 | 10018918422072070418847980333737628189781772308310588286355238914552360622415117088535054182399347639055766037802709535328695837691372386658804229374741634 | 2025-04-16T18:57:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.412017 | [
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PO_1001807358335704070632963 | 10018073583357040706329635346621265463646580730972311329858770981779085936458362477653592330691364466397008569093804761847734165615874104140357280696986894 | 2025-04-16T18:35:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.901664 | [
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PO_1001896064998245980962401 | 10018960649982459809624017369952729369341012855992289609441119353143745460631508604156202661172527203522548366629991133585006767211826964100101803730577839 | 2025-04-16T20:33:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.357493 | [
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PO_1001865230799375784817027 | 1001865230799375784817027086798043139296775144811803298028244210381744202559445384250339270456572003362254520812186382557020246228889943902054544012556765 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -82.082424 | [
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PO_1001895107154847469671554 | 10018951071548474696715543951663008994882217489753561772492454703187304546597140923769639825870856949129878381494256472097263759342978305588490009585887834 | 2025-04-16T15:43:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.066597 | [
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PO_1001818236146601304779414 | 10018182361466013047794147300912712248983449504847657945906343990750361884978408905865482078039596228687281886020784929820352785291837509337762427479774608 | 2025-04-16T15:44:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.021825 | [
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[
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1.16248581260884... | [
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true,
true
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0.6,
0.2,
0.2
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12,
12,
12,
12,
12,
12,
50,
50,
78,
78
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1,
1,
1
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PO_1001842905557402809842440 | 1001842905557402809842440934521013624824572242531079800859622206887821657649800997916288765234322091052446195815664253776401967379058318835451998029467606 | 2025-04-16T15:43:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.461018 | [
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true,
true
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0.5,
0.25,
0.25
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4,
77,
13,
13
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1,
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1
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PO_1001817779660559225886566 | 10018177796605592258865667876411023661033632669075787729503619597600033126056613944719078266143523419755941122424705786849506403518844252828316883270084285 | 2025-04-16T20:10:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.490418 | [
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true,
true
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0.25,
0.25
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81,
26,
68,
68
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PO_1001858395877513897341145 | 10018583958775138973411459379267164674670498900889573384181174642535487365689811397863934714121024696766491860699189747441782122703220476146433987478851531 | 2025-04-16T20:10:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.830291 | [
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[
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[
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true,
true
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0.6666666666666666,
0.1111111111111111,
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1,
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PO_1001887689787146065264133 | 10018876897871460652641339502905745948704569955046569295888041788363354465310125287219559101497279905497284846448091244608085074724683649533563468029611263 | 2025-04-16T16:54:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.823556 | [
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[
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... | [
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true
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0.09090909090909091,
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51,
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26
] | 11 | 3 | 3 | [
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PO_1001886125455993352533678 | 10018861254559933525336787253226980638612848802872652454613359274993177725950943758875329046575610014032575062716200640371410097187977344968442288817838594 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.464235 | [
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] | [
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true,
true
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78,
78,
21,
14
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1
] | [
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PO_1001754658323614248416018 | 10017546583236142484160182229872626189133566987379486082251847411658376400862771104259470025449268505969133869034623895980896553150837331637424752759774144 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.983033 | [
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[
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[... | [
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true
] | Ca2Sm3TbTe6 | Ca2Sm3TbTe6 | A6B3C2D | [
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] | 12 | 4 | 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_1001742418627133182679814 | 10017424186271331826798140508853739390072707852864463173919635349437532256405815780412057811108436008300066959588476253725717862338749089080931023120913756 | 2025-04-16T16:09:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.782718 | [
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] | false | null | null | null | null | null | 0 | 0 | null | CO_9950028314246590586679685 | 9950028314246590586679685309966491762969123453669755800725613159050705609692386621191818578859981185325246221133885834723176038573574796643578496052503415 | 9950028314246590586679685309966491762969123453669755800725613159050705609692386621191818578859981185325246221133885834723176038573574796643578496052503415 | [
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] | [
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true,
true
] | AgK2Te | AgK2Te | A2BC | [
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] | [
0.25,
0.5,
0.25
] | [
47,
19,
19,
52
] | 4 | 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_1001778356870040331947322 | 10017783568700403319473220565280287032793229595438901842451428703663234047683820731597385466738039237327607337610613063590949488339733121584737355466584653 | 2025-04-16T20:11:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.605237 | [
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0.25,
0.25
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39,
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PO_1001713491403859357032680 | 10017134914038593570326807659551954426480747330299619031320379725189101348092477472244661715811216949741276067552580277726290111706666367965351063244182239 | 2025-04-16T17:39:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.12148 | [
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PO_1001762347550066131939807 | 10017623475500661319398077304997575237563317931160836556679334233328726155153952085467391441351520400098536109778385329012546275930103363910981899226685123 | 2025-04-16T20:12:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.761536 | [
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PO_1001780894887773919412470 | 10017808948877739194124709139371377710138844006240972548116516036737433624259492867376399405863021333334248786587426510209530579715072725060030813513691916 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -71.865483 | [
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PO_1001714808675639438934406 | 10017148086756394389344063223256566199036835300846876086215317478801466047423113839970682076661827109067791292887046842479217383748808413072676895681236790 | 2025-04-16T16:29:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -156.843935 | [
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PO_1001760056394311259947731 | 10017600563943112599477318623540732221108960898597964426739310793638613270729293046890169021544670468074746560716647914339552434478412759020061389470967700 | 2025-04-16T15:23:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -73.063095 | [
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PO_1001771899433398014489569 | 10017718994333980144895690146952280997472593145343279911763935454393103418603787300293950658241396029848011038128191206781274790936905536398235679148641868 | 2025-04-16T21:40:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.562667 | [
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] | Ac4AuN2Sb2 | Ac4AuN2Sb2 | A4B2C2D | [
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] | 9 | 4 | 3 | [
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PO_1001755896932389614250949 | 10017558969323896142509490349865679141334695604374110744265423078578597963530985784308829524949160002780725371618663055693168137239589833699049588923104529 | 2025-04-16T17:18:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.528227 | [
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PO_1001797076428594607081885 | 1001797076428594607081885884507116055042323843573760573487811461908848909532658990634752083190214180291961956686875311878488676026535802541367499061937824 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.452758 | [
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PO_1001720970948951341664705 | 10017209709489513416647058295815327364718667260985031847957442788030540213559769842467087572380129063231249252316928077514313526787654889335675937526307841 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.063233 | [
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PO_1001700953025355302172470 | 10017009530253553021724709654430346479812037801817800708838164738143599545795441222595439099673948884621426331360237597551160380276008563564242281017905707 | 2025-04-16T16:10:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.55995 | [
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PO_1001751475597321007690169 | 10017514755973210076901696517820971154996329136302043501929503885609456048449265437837356788881056771149482965777710381337625598231882378848448251946636657 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.364753 | [
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PO_1001797134670624425967198 | 10017971346706244259671986806759308627269355681908495441384852234154601550413455950071441649049714294310491772206535777836177864362061498652735064993765871 | 2025-04-16T16:29:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.502399 | [
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12.... | [
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true,
true
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PO_1001760648866596070621650 | 1001760648866596070621650629181202708462382257741277761879903279451126841974629528635657243495737342983587807715424757298936793205367340782831803118052140 | 2025-04-16T16:07:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.688565 | [
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PO_1001735468447014014724505 | 10017354684470140147245052792790979370553385247525370803504614029716079235963048813017836883420167012939457138651368757985338390633140677876501212598954037 | 2025-04-16T17:18:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.534286 | [
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PO_1001771521233932728576006 | 10017715212339327285760069637140903586691886426753406883308399977286579096703116868716021953234789415021342679549044279246027991996517236180602266967084155 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.798233 | [
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[
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PO_1001771059978855626687070 | 1001771059978855626687070069846074910640919559678816748403174141755243539983977043495362678620348574347447262482456218539353448266915059182593528525131647 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.284178 | [
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[
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PO_1001757606145512702148522 | 10017576061455127021485222471921888149417248287761160783158099558605308193634383078257861330166108856695154061580022638224843251465908757667032810631572417 | 2025-04-16T19:56:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -76.926696 | [
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[
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PO_1001794203250669446403031 | 10017942032506694464030312107459210906791729262732280530136297325118780426170066636426799490248992173979069511598418448886295255211846606806400204034124953 | 2025-04-16T17:47:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.076265 | [
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PO_1001719364344509528342811 | 10017193643445095283428111558462668842739478186088014384905426529569032537140518739067594691138982268186330174607610852347550106631488587491296499677995570 | 2025-04-16T17:47:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.891369 | [
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25,
25,
42,
76
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PO_1001743522875877376141976 | 10017435228758773761419763381572424585152887133952055960894577414757083692535195564757469067692585453227249063846071178130043297783291331262443906067825591 | 2025-04-16T18:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.145395 | [
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30,
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PO_1001701868301568021269305 | 10017018683015680212693054012658082718890628324408653058954359414818858731694934384651055871350302168745579553607393008308147177644899125346827692180092825 | 2025-04-16T18:31:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.066824 | [
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PO_1001799062183646225829641 | 10017990621836462258296411348243770226799852786804035939983300315829795473566692106586066440159640831563005973030233424032571160804325195850107623717724716 | 2025-04-16T16:47:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.801769 | [
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PO_1001736822963217504281613 | 1001736822963217504281613066656430505052868878803253040389946761248067330475975057923734184656458736156883230692567473634763872044122908836303185209628702 | 2025-04-16T16:10:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.833177 | [
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PO_1001710628267155519966136 | 10017106282671555199661369740414632502945853191064981081150345776610891381604312249090498175624973548752751913081800532158004702486671759673894380589858533 | 2025-04-16T17:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.965372 | [
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PO_1001777669048167441755097 | 10017776690481674417550979739815978281042390115089417732008300665521429059109708481766712309935523888388221509497133915826489610440128282991985311187812736 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.652769 | [
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[
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PO_1001732507828526089223381 | 10017325078285260892233814743793240084638175700447942524853101523481960847916763888196682892774573102761368255222098655807700918967290770022954065484578430 | 2025-04-16T17:11:15 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -109.181372 | [
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PO_1001726019412639066831370 | 10017260194126390668313708433012970035220057736642075168876008754667505967345798058270784861343215038123551012710183830445956049753868660394530450927417357 | 2025-04-16T20:56:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.006137 | [
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PO_1001782320025597422846930 | 10017823200255974228469300086557484528361512618125163433818081650668528489984064246589542333861244654409211842639125917995746060018815384849720286756497896 | 2025-04-16T22:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.858676 | [
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PO_1001784000480312757591083 | 10017840004803127575910838952971415198432503189639607497218173589943837132552065001883688180522702711981687830608571674139956199556484810647174334151320996 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.658706 | [
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PO_1001741535580126988168369 | 10017415355801269881683692748093556795782575900090240992425697401812649210232847764773600752441573133859908955745990040348068060163744208483185576233931808 | 2025-04-16T18:46:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.775526 | [
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PO_1001718321582690188543738 | 10017183215826901885437386451032733101078616273276809109786315105972741002187978619163985367684882062273564248879658030949180680988410660332264188657287484 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.527029 | [
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PO_1001713448079799373912868 | 10017134480797993739128687918149087771956276586651542870102564641654704713852259457609493174657572444911870167278015561372298375461143887900735183838253398 | 2025-04-16T16:32:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.281121 | [
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PO_1001762253826487659314825 | 10017622538264876593148257703686527426614220266789353842105532906305782589910073537526796623008866471454246851922426073775023272704471104547067685171318181 | 2025-04-16T16:55:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -93.224379 | [
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PO_1001793437897843480744748 | 10017934378978434807447489022146387615150115975870002483417918275125375248163139544184977270408326738361748210641600019043058291854172618737492030336067171 | 2025-04-16T18:54:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.087342 | [
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PO_1001776613534650943518160 | 10017766135346509435181604933332458660979594533347704398735110093827379767381270383406770963883886352995202036994668296181201496383044484314824411451226141 | 2025-04-16T17:29:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.692056 | [
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PO_1001720522552566024816901 | 10017205225525660248169013425739526274110387799695062293858509303773611784307921745131476150056521448393928211148835355831010436994124117808884460994426349 | 2025-04-16T15:18:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.712134 | [
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PO_1001726136827047008398449 | 1001726136827047008398449519770285757516784458597880666154609092073481026950634600041044555604120096324877127645508903695483825798796100095027026466375772 | 2025-04-16T15:44:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.813789 | [
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PO_1001712012292418044981074 | 10017120122924180449810745938139214477249323718222489086394140200328730881055881955967844553352694417462912874884315733602148898183988816752181699102588526 | 2025-04-16T16:07:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -98.985338 | [
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PO_1001923934026766492838979 | 10019239340267664928389795282340017446991445281261699735392958165106792430655377588632510833517081635152458659488039270289179113946413923875343219375711817 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.268138 | [
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PO_1001942145934995501944396 | 10019421459349955019443968076709385171445350359728216569101627367336878856696371312760123567419088009107214151444241232229089464669869905961203625510596976 | 2025-04-16T17:54:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -87.242411 | [
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PO_1001926466175502740284257 | 10019264661755027402842576976602624967679515201173613891918711837786264195081360490473692971218242148027152426355353574781192092569206416725507885144546195 | 2025-04-16T20:41:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.21743 | [
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PO_1001960817172703771148483 | 10019608171727037711484833436901475379899377289399569174017249095093576853390230653665573305646829235483977100092781391240368466788574576427216364035901941 | 2025-04-16T16:52:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -60.285753 | [
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PO_1001925712934433261727497 | 10019257129344332617274973072643450221195509757565906015846201647267193110083315007482729364210108906313731610595858744742894291069306451313811640060574447 | 2025-04-16T22:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.850791 | [
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PO_1001952878787823195741449 | 10019528787878231957414495416072158804774113035055620800992402800387081094257551606149448411640072364943123848160107816250591542837056510253039233095054925 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.318503 | [
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PO_1001900948121048302950909 | 10019009481210483029509099287084285464857461532392365377455072195813788131931283929121735162573508194667208723859775255303795206742736624320964149026288884 | 2025-04-16T17:15:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -97.701759 | [
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PO_1001944845849842638327283 | 10019448458498426383272838969640725701297617772549488721896530261810207441448639649649500066327801047917021987014519671973189943973429256843509783120675146 | 2025-04-16T20:35:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.589914 | [
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PO_1001994015525793997490757 | 10019940155257939974907577241426919193119474160278920362163378904338851903806969531789636501656681985787437105261811885274453891624006809018654952100347929 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.117852 | [
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PO_1001997451823928035520552 | 10019974518239280355205520921876739673934680972573397025157988519552927450027829814307166005043081717464855675135650138170449810205527594741571905162124957 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -170.431775 | [
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PO_1001992340163229036006689 | 10019923401632290360066894337099291397486451409517603828361180352684571478319904945296061238582493261860250701370769961061995310641589702693967029949643414 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.191059 | [
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true
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0.18181818181818182,
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PO_1001968402534418134576837 | 10019684025344181345768370204747007128285718220135901920162717215439860087326496742459200158819498479046687776034883607442630129454653404276640971513821994 | 2025-04-16T19:49:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -93.003316 | [
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[
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true
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PO_1001956680244848134275905 | 10019566802448481342759054396603621724376954668415087195521787436821458669197070007369231875808857199307612101842442714708407308949554836428454035530685940 | 2025-04-16T18:49:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.90253 | [
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] | false | null | null | null | null | null | 0.737843 | 0.286655 | null | CO_5750879211961477561504346 | 575087921196147756150434634330487008173252589707593264808958213889861887318814463443574439015705410398893091494885784633166409352411022927871867087011850 | 5068429137097407452458033701189339388665595531628088853176361662224769573085979858948409904352550328050426284663694100384325054645747167707688367271296149 | [
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1,
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1
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PO_1001909366553830502625091 | 10019093665538305026250916758255563060806251576897362398158722390289416443992270272849190957021615968179311350308566272959065414244327353799897467225774292 | 2025-04-16T20:22:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.736588 | [
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[
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[
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] | false | null | null | null | null | null | 0.003072 | 0.001924 | null | CO_5123307032331983675694341 | 5123307032331983675694341686823709787759521320058749338006774787329680915376691052131138109627700433085640071044302819373932900392662965649613502711221379 | 7250895106420160525580767000434999389835098894777042530437056065360525802062540679607405506939261671628508066459762104137138069507492812181707986133789799 | [
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[
2.61470071,
1.2858433132084155,
6.54... | [
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true,
true
] | Hg4La4Pr2Tb2 | Hg2La2PrTb | A2B2CD | [
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"Pr",
"Tb"
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59,
80,
80,
80,
80
] | 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_1001974528010270017706089 | 10019745280102700177060892363325742768634083407890307167943115673672191969060414000806581917810541324664669817790765925170178433843047248469110076983148067 | 2025-04-16T17:25:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.92091 | [
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] | false | null | null | null | null | null | 0.784332 | 0.392166 | null | CO_7219543120505637269346781 | 7219543120505637269346781029579491987537292384002983814663045255540997364319494527594335677284795679243228531140088652812259113736641695425891434421781502 | 7410388888493600330693459822336413828262946837019782556822904340386335909950743065136458685956786749825457326021245988356455436851887996167187510678040795 | [
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[
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] | [
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true,
true
] | Co2PRu | Co2PRu | A2BC | [
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0.5,
0.25,
0.25
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27,
27,
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44
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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_1001927895057936499272432 | 10019278950579364992724329514020961954967337093581488013057777665180870643925893912473801411383906757701464030146529178789398612996018969798070265813730230 | 2025-04-16T18:20:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -72.106493 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.171465 | 0.06815 | null | CO_2544971211859895341326491 | 2544971211859895341326491434864087302259741364821871462992438218621861297569992753014628298483487648266419205896261739995808573613169818714944233386719893 | 8471810963744925661052160706796662200596289286053240605425253081454403387293407674745911896839569125753359058906185814478613950942974045924240021640793408 | [
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[
0,
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[
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10.032703
]
] | [
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[
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],
[
2.3847938370999997,
3.5523845,
2.50817575
],
[
0,
3... | [
true,
true,
true
] | Al8Ho2Tm6 | Al4HoTm3 | A4B3C | [
"Al",
"Ho",
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] | [
0.5,
0.125,
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69,
69,
69,
69,
69,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005976112_2_23__id_205911",
"alexandria_3d__file_alex_go_aad_010__id_agm005976112__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... |
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