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PO_1002417616763219071989263 | 10024176167632190719892639981451378462169713653852461121091314545455455301251704523880335132260251495467745426913319194051243557501544269162466983918999193 | 2025-04-16T17:09:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.045264 | [
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PO_1002479087683102369892090 | 10024790876831023698920905832297945759799055216218965802036742736716993279254261415128749871476789246066027808311780131931028254263495320446452173132919510 | 2025-04-16T18:29:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.279154 | [
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PO_1002429849347689180854396 | 10024298493476891808543964184520465502466573619293125017384630716735936436470604572866913899864661056021627480477152470408584778266168424928141931724394696 | 2025-04-16T21:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.285588 | [
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PO_1002427605837796311615017 | 10024276058377963116150175229144651698435768696530199091231779145240973531225993382034155564096475896663088879632585075351813336130007172843044792231523355 | 2025-04-16T15:44:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.039921 | [
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PO_1002476694267707996718253 | 1002476694267707996718253138772055372859627650388138713230449930367616769862971768246333148703545159069674973700772230119200678611206004229944346756379574 | 2025-04-16T16:31:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.005377 | [
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PO_1002449837127151814771266 | 10024498371271518147712667608170324772229797470677517874623796606025439646009150108109174912699584248406055764316896126374892628387184753914299663216314564 | 2025-04-16T16:33:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -93.839011 | [
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PO_1002415903585586660398758 | 10024159035855866603987589832343785072634211262245966531962658545028511509841039944791819315613853239079192179791538965839944651569548268749586331161825136 | 2025-04-16T17:41:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.895896 | [
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PO_1002469556525300048299264 | 10024695565253000482992648703947126674636940988599732951067644353123870547079562876477029308356919377279070791785556654248882504914832481237220662642623658 | 2025-04-16T16:50:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.091671 | [
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PO_1002464982591716540147516 | 100246498259171654014751619803049122471725060717594782931291181150212435955597378946511930972334387002206863648824909238831158198735160958808164366738537 | 2025-04-16T18:49:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.756848 | [
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PO_1002416402455371530121899 | 10024164024553715301218994232682572194072379659417643771988105077689038342506528859951536936224305263302131638876697001508982472949964111039495168266473816 | 2025-04-16T21:37:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.170722 | [
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PO_1002452621311303024238128 | 10024526213113030242381284418854624484937918234733170144693772270564832012020628222634134161591072201813426257683249027207664223405984363250367577576264191 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.226425 | [
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[
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PO_1002540006444901994239737 | 10025400064449019942397372281633806222589383818161230106238090135317071977189266503738350514341177764575945818945136745932094162880490285367987664448268204 | 2025-04-16T16:44:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -93.405077 | [
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PO_1002556358985107401446208 | 10025563589851074014462081180676368656246157719362327474156063198522311682218169455251690506655730210298394596850935147113054076012974048158613853805016207 | 2025-04-16T17:10:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.223396 | [
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PO_1002543950348070053073413 | 10025439503480700530734135297445250007214072650795460242806016470449118798123939856020576360385564374999574930859834813854417467588419247447728833614144804 | 2025-04-16T15:45:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.263747 | [
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[
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] | 20 | 3 | 3 | [
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PO_1002577143432094269120529 | 10025771434320942691205292922319732933307067176610968157247858076481386767105810193738077866962802433284724015508939447669442581605443582971731129058011429 | 2025-04-16T17:41:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.346706 | [
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] | false | null | null | null | null | null | 0.000891 | 0.000379 | null | CO_1242373950874444482242276 | 12423739508744444822422766960333679799120682821098167901560646211590231502044483669557095428019592655615700236050824247746526488241435758570363234683311750 | 11164246281870423911568752631702691789742222827177903963165825772545048457492983302515336140365293447518117018331300951612951265626225004533348861982364708 | [
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[
... | [
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true
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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_1002565494978305544535937 | 10025654949783055445359371347463745594700699688306628522452102530400670666173984579692997493260269172957752116332702111867347593148379450108716777611182370 | 2025-04-16T16:46:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.196063 | [
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] | false | null | null | null | null | null | 0 | 0 | null | CO_8058082819718359609088793 | 8058082819718359609088793266750591850176538610700868044286865214532069241830887178379722340520076229190346034215285707023288736077194052787094682701156491 | 3450732792136608131634828534648166905675294132739735186035237837468918916214523836728989070094085417421222129308618249395791860200359755893459891283207970 | [
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] | [
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57
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PO_1002562684648131966900542 | 10025626846481319669005426983150772208220542652618439299185207869938564854497747189679608380528507751298249904847540588048782286085010884094684825713149752 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.153258 | [
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] | false | null | null | null | null | null | 0.004566 | 0.00248 | null | CO_8303485156478593770796157 | 8303485156478593770796157188268357594339950592061372349327108634597118684555137377588592367827231450133050705336237282138075125969507454709072677892512905 | 8578899610596152640578835189835996156007812520552779340806429140218240370924477781594336624298583137569071835146958707679619358384799746655629362276540481 | [
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[
... | [
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true
] | H4Br8Tl6 | Br4H2Tl3 | A4B3C2 | [
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35,
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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_1002585386175444901944217 | 10025853861754449019442172241694795692467252623247096132128764583959316881526425856570419610234559364410095973728779587761080812604726043282070243464510769 | 2025-04-16T20:31:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.658163 | [
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PO_1002571518122962841456164 | 10025715181229628414561643722183973106086641605578245968034307378437195007458122524414299472522773310463693384690394066859223050577153318963226081192403033 | 2025-04-16T20:04:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.271904 | [
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PO_1002524896175471865546615 | 10025248961754718655466159306330031950949758436943591509475088156394773813264864411646707119106642339685861256994546863122444982846385931757883204724652491 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.667838 | [
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PO_1002553171251978629466079 | 10025531712519786294660792281605285210783249608922886042841776518665403536990866115092339495051105208847458828807700702783717559994669942428404504909971647 | 2025-04-16T20:46:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -102.185054 | [
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PO_1002506982917658444235066 | 10025069829176584442350662604217655663977179865762284290260625669024452662045041012064038843293916079316187851749180328898541854269253756852629864848649043 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.916869 | [
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PO_1002563531328959575859092 | 10025635313289595758590921719826314658959445317801073909014662227541996067325348893960015038815576191871811907516173307920366600024890084179176554322826667 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.855868 | [
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PO_1002567183023060333579919 | 10025671830230603335799198048732907824370604803490193270374075530289392034665453403283737660508260195159270465448677950672367493955059186714251360132430706 | 2025-04-16T16:48:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.65668 | [
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[
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... | [
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PO_1002549294972810341176939 | 10025492949728103411769393134516187019213133407463368753289841934879102167434873845875637563920018722997186716997963897392391993875907557744610771556362946 | 2025-04-16T18:30:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.175852 | [
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[
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] | false | null | null | null | null | null | 0.00774 | 0.004173 | null | CO_7721693980426044590429649 | 772169398042604459042964972013561791892898931465324794254339144410520593093083439520291205848580574591358436300582516512194660582367938647028659089975713 | 2238580846983845215473767478909607148657470369564696688885502037366212081168769422403895110602302385633155862446355563908162128242218575100728417162962667 | [
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[
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true
] | In4Li4Tb3 | In4Li4Tb3 | A4B4C3 | [
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PO_1002545381679434606306191 | 10025453816794346063061915192036124029002090210362432547936869602027061559151901927888852256163027311219435948812794277306347253829540519884103100858739209 | 2025-04-16T16:57:33 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.346814 | [
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PO_1002586500372501651693656 | 10025865003725016516936560800957170796886685740541691632670726707217887967839276540308776542390863638859880851367500710551796984960781229686884046965706044 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.17869 | [
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PO_1002570594217092578461375 | 1002570594217092578461375399385488467235820586296194736051226425703810607619406963884434458975479618540957536648427894015717026152884347603805361451363420 | 2025-04-16T20:22:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.703221 | [
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PO_1002573104573419821131328 | 10025731045734198211313287527081169870611405839770732431396739397735565330454661985626870837070616472675717222474327921246335039311676519060742263021332369 | 2025-04-16T18:14:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.536114 | [
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PO_1002541319399451920654526 | 10025413193994519206545269186237217232026402800018488974850134930249740358780903099104559988297161394084388689511185846151108489982724688069312644030243482 | 2025-04-16T17:24:18 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.318754 | [
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PO_1002566040895907936769939 | 10025660408959079367699396247015960900720929053108331313233394254453673233104533073836884288818052613864687020984566138355887364874562315782804491631086867 | 2025-04-16T17:19:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.366925 | [
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PO_1002548966129115828074675 | 10025489661291158280746755777258045396445571602111977802582823412609379402034149549243185192109955871280420701839500829035328811982483509946695688481509411 | 2025-04-16T20:11:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.365279 | [
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PO_1002537599316149957391098 | 1002537599316149957391098450331592903774197421440052134809202394973339274845204675308073747527138750904848678741980834498331763680279921736196137654150652 | 2025-04-16T20:51:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.559186 | [
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PO_1002538142254611553369940 | 10025381422546115533699400123500758017789259920629211698221107971304849148061592285954112954936934496395813815371501987509055189376319025981829900360685780 | 2025-04-16T20:50:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.922234 | [
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PO_1002674165387564956649762 | 10026741653875649566497623253517662903609996806452848876484355082610277202868211928441268625508444675010821412197493802579020445480010078416660033674463562 | 2025-04-16T15:43:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.717751 | [
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PO_1002613136918792782419434 | 10026131369187927824194347874408390162118707042587731819407757746263685044510349765399511620897152211537676507811755680747891375319699090050479373099045082 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.936522 | [
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[
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[
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[
2.0412452328974218,
2.5111423121594632e-8,
4.697121485922836
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[
-2.2897421592103246e-8,
... | [
true,
true,
true
] | Cd2Pd3Pu3 | Cd2Pd3Pu3 | A3B3C2 | [
"Cd",
"Pd",
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0.25,
0.375,
0.375
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94,
94,
94,
48,
48,
46,
46,
46
] | 8 | 3 | 3 | [
1,
1,
1
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"sAlex__agm003328425_2_17__id_110094",
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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_1002647552613694134856232 | 10026475526136941348562326553927498308176790437881609605383421797399786675211896912654962081261930098251365921456946130768052283304854460728599683900777492 | 2025-04-16T17:13:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.241741 | [
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[
0.00016686,
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[
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... | [
[
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0.00001916975918963553,
0.018555130310886635,
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[
-0.0025588827578528106,
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0.01930882058093754
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] | false | null | null | null | null | null | 1.179609 | 0.452503 | null | CO_9988056317306023802391979 | 9988056317306023802391979107246839006259290375623292301422007333065799120061950145772105349389267329922203458178799142503566083086933552605233602172128775 | 698209072167373529148662697992686397391412082111242471317085456939773917753473631549353355953996044592111205425245055706016616735503994972386733647273455 | [
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0.01004313,
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[
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[
5.045292523198461,
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0.0021897532769082004
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... | [
true,
true,
true
] | Au2Ho7Tl2 | Au2Ho7Tl2 | A7B2C2 | [
"Au",
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0.18181818181818182,
0.6363636363636364,
0.18181818181818182
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67,
67,
67,
67,
67,
67,
67,
81,
81,
79,
79
] | 11 | 3 | 3 | [
1,
1,
1
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"alexandria_3d__file_alex_go_aac_001__id_agm003321087__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_1002601828546306648330730 | 10026018285463066483307304155707075422082070583261899484610597740693255314429979616560966141663139210849602362163409488107040923352234957063559871974008608 | 2025-04-16T17:49:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.676458 | [
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[
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0
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[
0.0021179,
0.0010452,
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] | [
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0.0005701864252293552,
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[
0.000013838898728236892,
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0.0015192734611147811
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] | false | null | null | null | null | null | 0.025448 | 0.013905 | null | CO_1975876741986851918591793 | 1975876741986851918591793069005156148342033453521820001362001456414362668382542807963129994345455498277253867289810052832594058498439319597578909503664935 | 12449228158583527589847706127251088568990674415960499212322412468260199608797901703696008381851109663663930344988923978536202264669674403445130287508320840 | [
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[
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] | [
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[
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1.36066881
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] | [
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true,
true
] | Re2Te2 | ReTe | AB | [
"Re",
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0.5,
0.5
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75,
75,
52,
52
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1,
1,
1
] | [
"sAlex__agm004347849_2_23__id_396608"
] | 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_1002664746423401157142473 | 10026647464234011571424739905157435618489778173577511344035577764745336642459086721157255874504117534731550630198621417870751542045280656901782494238499155 | 2025-04-16T16:08:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -138.458072 | [
[
0,
0,
0
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[
0,
0,
0
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[
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[
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[
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0.00019... | [
[
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[
0,
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0
],
[
0,
0,
0.00008788491117146128
]
] | false | null | null | null | null | null | 0.001847 | 0.001231 | null | CO_5842825269160075952443473 | 5842825269160075952443473082120652966136337551624808034603135549474814461858542756037138650952079816676229405070701774647708805396918344837180380444140699 | 12583735557972054285560186102794557088302906955677522403058171404377454286228802811196479622260673204793082329525954722102887260790963609735015268263718243 | [
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[
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4.59126853,
0
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[
0,
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8.96863185
]
] | [
[
-2.650770128188407e-8,
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2.2421579625
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[
2.650770146507701,
1.5304228280291048,
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[
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4.484315925
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[
2.650770146507701,
1.5304228280291048,
2.2421579625
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[
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true,
true,
true
] | Cr2O12Pa2Pd2 | CrO6PaPd | A6BCD | [
"Cr",
"O",
"Pa",
"Pd"
] | [
0.1111111111111111,
0.6666666666666666,
0.1111111111111111,
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91,
91,
24,
24,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005081470_0_0__id_21649",
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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_1002666041812347624463544 | 10026660418123476244635446407086512758014235862109108049166373776777963820211013940626152167694268233393577262224940892537856373245012059671001973320287246 | 2025-04-16T16:22:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -64.310665 | [
[
-0.0027531,
0.00464245,
0.00201878
],
[
0.00075869,
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[
0.0027531,
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0.00345673
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[
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0.00153698,
0.00085007
],
[
-0.00038749,
0.000657... | [
[
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[
0.00003312880384779111,
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],
[
0.000026482261349447348,
0.000056831106394833744,
-0.004414010582971054
]
] | false | null | null | null | null | null | 0.005763 | 0.00268 | null | CO_1040734651219692199513762 | 10407346512196921995137628238083439867850408937703071083761320417965204479225757776155082785604909849642580380110741110771688257163741085774541996060727813 | 283516715583571283910107566000001595203974736707256402441574112246071561579868834815758405640319776835588860765986340450514418383829046161399895158592220 | [
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4.87523344,
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[
1.73663743,
6.74026597,
0.17590033
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[
1.73251974,
1.55166403,
6.56269548
]
] | [
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3.68702581396236,
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6.098764900271102
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[
6.393424273329246,
6.674450606385358,
4.1023008274845285
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[
1.950966336670754,
1.7269970536146415,
2.728412562515472
],
[
... | [
true,
true,
true
] | Cd4Ru4Si4 | CdRuSi | ABC | [
"Cd",
"Ru",
"Si"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
48,
48,
48,
48,
44,
44,
44,
44,
14,
14,
14,
14
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001015551_2_16__id_169466"
] | 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_1002635243439040225632507 | 10026352434390402256325076876969381713681550668822490846610575770483050595548256198659309862306996714186055577338482028619521296499814032560949772711445361 | 2025-04-16T21:12:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.043454 | [
[
0,
0,
-0.0042678
],
[
0,
0,
0.00160632
],
[
0,
0,
0.00266149
]
] | [
[
0.000052221945392151865,
0,
0
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[
0,
0.000052221945392151865,
0
],
[
0,
0,
-0.00008613535998989408
]
] | false | null | null | null | null | null | 0.004268 | 0.002845 | null | CO_1302167825322349841613158 | 13021678253223498416131586969968605685003402813177162607568651882159598754482368002390062877757217182900579850448206187833491660846026236400076445435516766 | 2350434235013371301949390745957177857232887929693443936689782051975665412417048819360679845270193468766531954377461623578988403432867268780275213377841081 | [
[
3.94805217,
0,
0
],
[
0,
3.94805217,
0
],
[
-1.97402608,
-1.97402608,
4.08781098
]
] | [
[
1.9740260863296768,
1.9740260863296768,
1.0870935663344725
],
[
-1.6951984661973507e-8,
-1.6951984661973507e-8,
2.279589335760865
],
[
1.9740261091222977,
1.9740261091222977,
3.5825875882827036
]
] | [
true,
true,
true
] | AsLiTb | AsLiTb | ABC | [
"As",
"Li",
"Tb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
33,
65,
3
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001848907_0_0__id_321762",
"alexandria_3d__file_alex_go_aae_006__id_agm001848907__trajectory_0__frame_1",
"alexandria_3d__file_alex_go_aae_006__id_agm001848907__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aae_006__id_agm001848907__trajectory_2__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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