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PO_1001973987082008307797776 | 10019739870820083077977769246574564690625994870537851452296750164382857220737781437424004467603838653545388377082800731068029159990105862072381622510652972 | 2025-04-16T15:45:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.605816 | [
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PO_1001901919046453870779433 | 10019019190464538707794339253449192527383389125857771197714845430816678786798735039141304138937292798584390722090033870451014195563512886678692627936724008 | 2025-04-16T16:07:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -177.39668 | [
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0.2,
0.2,
0.6
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56,
56,
35,
35,
8,
8,
8,
8,
8,
8
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1,
1,
1
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PO_1001983272499674974683262 | 1001983272499674974683262418091991940159928392231828823112241210830293326736370662297640872172143413671767420210221031229129586424773118875558005125938608 | 2025-04-16T17:59:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.533815 | [
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69,
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61
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PO_1001906804158255006138282 | 10019068041582550061382825544955873265208334810295577422624095160519253293887847029075760624554364986100891808857494552633681879158030253147880628937502934 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.427747 | [
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[
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true
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PO_1001955572259368996960705 | 10019555722593689969607050645328582259011200436818245870944054954750894121715231259573255703182918808510036989752124912607661882366095583380415383013927400 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.457577 | [
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[
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true
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68
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PO_1001905175972768426524309 | 10019051759727684265243095635731009020429991824083051040303573971642655469011930392652886166922102102465852202537738083946015838829102672734356762026587706 | 2025-04-16T18:44:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.386966 | [
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[
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true
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68,
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1
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PO_1001931933941605085219386 | 10019319339416050852193864075803092777141280441770099787013734630183897593453941103328882950567755953045963327438982074082901213177380995840892674725879900 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.537065 | [
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[
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... | [
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true
] | Al2Cl8P2 | AlCl4P | A4BC | [
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] | 12 | 3 | 3 | [
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PO_1001923785132733741529576 | 10019237851327337415295760356541260819043365984196438805650220090032832268957152185099831612182546765225871298440578094056027443326254694055214356156553069 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -65.855647 | [
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[
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] | false | null | null | null | null | null | 0.004299 | 0.002512 | null | CO_2714067103847969862973356 | 2714067103847969862973356617192727201415637101490522098344495437801509088123511492866132838592801890765559933954694032394183977280163227289084561333511305 | 376595592714242277647017213122209623379371193413004548249595748848992930552770793606104452896675522867290391616682250080964963330835373924410485929640257 | [
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[
0... | [
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true
] | Ac3NdTe6Y2 | Ac3NdTe6Y2 | A6B3C2D | [
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39,
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] | 12 | 4 | 3 | [
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] | [
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PO_1001940755453670303019993 | 10019407554536703030199936546555404613155075370303642177172886930636582454203825926635569145274620459364104898565689725480755342080266120990664387592557599 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.801282 | [
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] | false | null | null | null | null | null | 0.02436 | 0.012876 | null | CO_2722946110700245457401296 | 2722946110700245457401296236728851902441279068154094278567306402876291512669894078158745983463090617210456608714054539650373099889350929147555986227494953 | 10120110925213600006562319836884025940784050940774765931326847606035984406365633675972360173993482940071756886523885360984579991384705804894092860842061738 | [
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[
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true
] | Be2K2N6Ta2 | BeKN3Ta | A3BCD | [
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PO_1001990217431915661512000 | 10019902174319156615120002374353927341808402191868263746338417468644022151660617775081888785668187616275864997676886440174592036053984381661289241300552035 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.054209 | [
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PO_1001924758848090481825777 | 10019247588480904818257773882211407040063336232404628533782820308790523236057062342817970493638623712495374814085179054274673241010738714708737330351963184 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -112.258829 | [
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PO_1001995762992780611648430 | 10019957629927806116484309410118410103916370773510738322524597662661348787371205108835851497672941699773563701649885105272991405931168614095687792866995971 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.493849 | [
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PO_1001959805575041156960050 | 10019598055750411569600502898010024879798556895975740802113301609798514032976834331131626516751375912927794211979835553516648922811563895065067880172214445 | 2025-04-16T15:43:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -101.051771 | [
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true
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PO_1001952978011003984339479 | 10019529780110039843394792397474917337939588495537258011762451860160571021391970788927856095126629660796896079388361491585252701498081592519455056412487722 | 2025-04-16T16:00:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.742412 | [
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PO_1002097784538105874041906 | 1002097784538105874041906107671699089776177859613377440786706376197966977556038005732805500998573810938755211942132552631441552381929118591940781364495609 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.87607 | [
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PO_1002000626198774666084050 | 10020006261987746660840504680684658067407739772904111089477554923590072067571615658718524062077914538888239539897607788287964577075162963503799439225274785 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -4.410663 | [
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true
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PO_1002039658844006721734405 | 1002039658844006721734405571895829761472901685713191447831190606793213999810981282862299504236882501837417130381723848242227233488151606596558459880773956 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -8.067554 | [
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true
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PO_1002051800729637329272264 | 10020518007296373292722649792226232556253424901771452311840367225871784797482111413467713563734360326586377860236680816131178530096713796197503578755438317 | 2025-04-16T17:07:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -70.611939 | [
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... | [
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true,
true
] | H7Os2Th3 | H7Os2Th3 | A7B3C2 | [
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PO_1002003723066653482548232 | 10020037230666534825482325340682369773690720223310380631013361168408403849561279830151778849413013270212576084164400730789923216258216072998423935737236799 | 2025-04-16T19:02:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.286539 | [
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] | false | null | null | null | null | null | 0.907609 | 0.267287 | null | CO_1899328533198288950851847 | 1899328533198288950851847339146922551758626274693220363794003510575084378320580668823988620539974108077781901160732151698265629537982965368781049415627079 | 1118270594177742518436884946135518628773937729382132561814688336464544601132747943703848512996001583651198690495641701683667744390442662704995558841191498 | [
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true
] | Er2Sc5Sm4 | Er2Sc5Sm4 | A5B4C2 | [
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PO_1002064762361511023840773 | 1002064762361511023840773399208543645792201223602649667500310848742571338578144285256507174377405722691513891334113509476429421196226445713660781510535947 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -73.308334 | [
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[
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] | false | null | null | null | null | null | 0.267203 | 0.114076 | null | CO_2404233058222115924785872 | 2404233058222115924785872939551203477794626725167403119900049724030708663691881080918917900632272484432412215238109898092458435737005855974052928966694310 | 5182294694240547652222211055730728847619967554310609418259883301202435704769472362545642912729993906509293726036216993477934681807063146319116413182138590 | [
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true
] | H2Si2V6 | HSiV3 | A3BC | [
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PO_1002054301820435276567605 | 10020543018204352765676056041633996494247402229312845197023065336680750418585888136593008972784724880793796840675761470077757028072825858423493165100028985 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.088849 | [
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PO_1002080894447515138527971 | 10020808944475151385279718742126645911303550274412007841396405063979465360267334529673026294716150678959821702432194206169805376673979677892814532235829834 | 2025-04-16T16:23:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.000995 | [
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PO_1002002052961386165766755 | 10020020529613861657667556798709878647601225064256104538721572494427508234418091689020839078373730239747234026493216320851115029177768586267975133888069934 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.092731 | [
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[
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PO_1002083401265494790414509 | 10020834012654947904145093772814145210125380763807951665883451765057885730479540285910254575559516639058272056476444799619128323882322489039331522820084912 | 2025-04-16T21:37:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.07908 | [
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true
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89,
89,
89,
89,
89,
89,
60,
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69,
69
] | 10 | 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_1002087069959083242437047 | 10020870699590832424370477124403775335165862872447360157641627062796462103854621185849954898834054589389587662242525655620885915194314406249741462042512422 | 2025-04-16T16:56:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.270454 | [
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] | [
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0.25
] | [
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51,
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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_1002026896849337607074353 | 1002026896849337607074353477213838978723851656581138159657061096795114229850609820874258138004695858052070782155042283565928667969825278294497885244143 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.581396 | [
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] | [
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true,
true
] | BeCaMo2 | BeCaMo2 | A2BC | [
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0.25,
0.5
] | [
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42,
42,
20
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1,
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002008019368331640666996 | 1002008019368331640666996286239610198549625321609839623745661642114180310795187980892490857801379500083088834581033062695141944411596662717597313229083938 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.732592 | [
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] | false | null | null | null | null | null | 0 | 0 | null | CO_1042182646556369203025585 | 10421826465563692030255854868483755132622819544987369778766853207978561495153709706334386982139194293007518657944014398785073492874425479846127438884540205 | 6369796475393439479687311033134040409373036347922037961541389506356954129604311503498124158977766480934871309583140420734168891908044580576640744556685597 | [
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] | [
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true,
true
] | CeErOsPu | CeErOsPu | ABCD | [
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0.25,
0.25,
0.25
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68,
76,
58,
94
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PO_1002096876880405013605498 | 10020968768804050136054982436186522198050218417403499728746188126807048909071623551192874168533573342610193246442848492028912691769636434918952771959437201 | 2025-04-17T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.727091 | [
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PO_1002037044073673068906788 | 10020370440736730689067883677989432341653111296443190895989368248247061966181467756111193933211125049031522600825870266368536340598439247171381691895726942 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.360944 | [
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PO_1002003482159788611261094 | 10020034821597886112610949449547405487288400405696503226082606341557274805310239065918312600783551672011829701441493039813452257072231614353374589563690576 | 2025-04-16T20:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.59869 | [
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PO_1002020509178107160414350 | 10020205091781071604143509558090104939541140891153373364617284497297874898924512794161302779648107919877227734463101716039247250825143362188498979620049126 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.192862 | [
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PO_1002010086835556420859990 | 10020100868355564208599901853744509162032577429116156320584852223481635274444287689100057291151545489983538783392418272729936634003894388413000412206615857 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.910605 | [
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PO_1002095208490827163387935 | 10020952084908271633879350966807342677840278397725531643718634101786658910044344345482912253097467391142806528973275491562159180935405775702642397802008092 | 2025-04-16T20:03:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.006121 | [
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PO_1002075659223495989529784 | 10020756592234959895297841595008882618058149792267239131590202040936773291634584161722343938249407335834217642763730256829085030979771215276363500436843156 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.916371 | [
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PO_1002063738239823205327267 | 10020637382398232053272677174657457435525988105009634598216874467293902722131466380944241558398331734423866455731266578856399444858837134325289041012958954 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.36379 | [
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PO_1002264365059806906004737 | 10022643650598069060047373694256876828001144572086594759885867420013335700236797495935386144187932547324897672658277749768239898551874876602882486242096991 | 2025-04-16T18:47:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.766935 | [
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PO_1002247408825125390152606 | 10022474088251253901526065222601039948451527012325042496990095577655687729756726451265614413675439014206634564151558512960642728327357881299821477023210617 | 2025-04-16T18:49:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -76.598711 | [
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PO_1002251096839010826679802 | 10022510968390108266798023301817087292063837894513887288703514004245042891287459556804691361841630491850089658915059551864538792524984006588908629619810251 | 2025-04-16T15:44:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.509407 | [
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PO_1002271627399519712560839 | 10022716273995197125608398297913849015862751330196619083038590970308073010164955021267116121906027162225737761876706928081925950912135690180409806734450759 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.911169 | [
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PO_1002225610151014754546597 | 10022256101510147545465977615006540779573342947857883083420474366327814518300563566468220400363665932203480639286273956118169370450569323678315431980218700 | 2025-04-16T15:42:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.253294 | [
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PO_1002252485328658304808620 | 10022524853286583048086200311162983494697870822144443033603426825294716255114263430468714538051151829285545921600170244823297611110872174328661730388118450 | 2025-04-16T15:43:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -206.264795 | [
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PO_1002244446388185528313045 | 10022444463881855283130459685406940495570019608745483007453734022233880467213280596114619718512955222423915470843701644015530309067002926974622085262211157 | 2025-04-16T16:33:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -144.59807 | [
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PO_1002233039305068886875399 | 10022330393050688868753997590325351724825592859769502554807740026373273926599412866340139707390152395973634218913134563833732235033937733648396603282478705 | 2025-04-16T20:35:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.20463 | [
[
0,
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0.20845517
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[
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[
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[
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[
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[
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[
0,
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] | false | null | null | null | null | null | 0.939051 | 0.574339 | null | CO_1145400398734043812628042 | 11454003987340438126280420021655287194216747203034221511485376087831864107565006624745346978599755212642813367059661382061524555366579628267324563660814196 | 11873512911617393425178669305151290123885908915403400561128235996003972736299585646242393791754267515810156412925753345512615710221130161958145785155496605 | [
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[
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[
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3.6740034353454982
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[
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... | [
true,
true,
true
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"Cd",
"K",
"O",
"Pb"
] | [
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
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19,
19,
48,
48,
82,
82,
8,
8,
8,
8,
8,
8
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005038384_2_90__id_40893",
"alexandria_3d__file_alex_go_aab_025__id_agm005038384__trajectory_0__frame_9"
] | 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_1002211780101018187207919 | 10022117801010181872079196840998361012327487602934126379459977238173190854986469185312968782382948590247054100857693598360435734664072578524898815968438156 | 2025-04-16T18:41:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.191794 | [
[
0,
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0.54389811
],
[
0,
0,
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[
0,
0,
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[
0,
0,
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] | [
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0
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[
0,
0,
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]
] | false | null | null | null | null | null | 0.991969 | 0.7566 | null | CO_7324647869861682974694359 | 7324647869861682974694359804847321501074771027609052525163217392788820393305116477126355184120113572841840616917124874533515025975689941293853152961688434 | 3244532474730750405831141737704094376714678225280618545622128202210040998359513455840736195237868208789714862786133531312867216878675613344767683810840753 | [
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[
2.02004714,
3.49882427,
0
],
[
2.02004714,
1.16627476,
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] | [
[
4.040094254807953,
2.3325495033456773,
3.3617312002684177
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[
6.0601394134750475,
3.4988231187097045,
6.666327592363931
],
[
2.0200471594742093,
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],
[
2.0200471373961206,
1.1662747573961205,
1.4639369197650824
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] | [
true,
true,
true
] | CaNpS2 | CaNpS2 | A2BC | [
"Ca",
"Np",
"S"
] | [
0.25,
0.25,
0.5
] | [
20,
93,
16,
16
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005114399_2_23__id_323654"
] | 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_1002228805376232868371426 | 10022288053762328683714267970124971703512109686964455403822388881190169299694936867318531872422598458491639142371908621015568317033460239415119823792161901 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.693564 | [
[
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[
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[
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[
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[
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0.00077775
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[
0.00224409,
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[
0.00027455,
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... | [
[
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[
0.000014942556700175762,
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],
[
0.000019720357037929885,
0.000003936919262278627,
0.000009590403330394173
]
] | false | null | null | null | null | null | 0.003455 | 0.002411 | null | CO_7827218809837904234287623 | 7827218809837904234287623651433146363465059713968711972352228581141250419055333068094238691078513903218352815052766442119622434471151538638373842322510689 | 4637097702692477210175198531751445417423357383879947495789798618881820632379773476359032075825761864797422110297792645864170506425408426793584893595566157 | [
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[
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6.86120958,
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[
2.85849303,
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] | [
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[
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[
2.8808820471631873,
3.433031993066497,
0.3785366545411446
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[
... | [
true,
true,
true
] | HPd6Pr2Zn | HPd6Pr2Zn | A6B2CD | [
"H",
"Pd",
"Pr",
"Zn"
] | [
0.1,
0.6,
0.2,
0.1
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59,
59,
30,
1,
46,
46,
46,
46,
46,
46
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004930426_0_0__id_17743",
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"alexandria_3d__file_alex_go_aab_010__id_agm004930426__trajectory_1__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_1002245307516734816654901 | 10022453075167348166549012625760488839306436978877464023262280503196667883995028713173992412002023547612942590474706625364989371898062072646715706995446904 | 2025-04-16T17:03:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.694909 | [
[
0,
0,
0
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[
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[
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[
-0.0002165,
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[
0.00297416,
-0.00069... | [
[
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[
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[
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]
] | false | null | null | null | null | null | 0.003992 | 0.002207 | null | CO_1294313589608177185239108 | 12943135896081771852391086150314042135626470366513027411536625143374637549374153626875274434347631770387412454633262443510971710831258039334984299988996620 | 7579701260729351275102449486483759732997569344963509306698727974064600586290234739174650743340825182339458595418556883106043044119989744304636571671250092 | [
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[
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],
[
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]
] | [
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[
3.8209516254281666,
5.356815348400051,
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[
1.1177429345718335,
1.567029131599949,
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[
1.2316064394797568,
1.7... | [
true,
true,
true
] | H6K4Si2 | H3K2Si | A3B2C | [
"H",
"K",
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] | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
19,
19,
19,
19,
14,
14,
1,
1,
1,
1,
1,
1
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005869727_2_0__id_310469"
] | 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_1002233675684332667555545 | 1002233675684332667555545847074390675992394829634100941563562943050132013822221806822138177056767868142705232305842820775921435612821910926126261534787832 | 2025-04-16T15:44:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.599617 | [
[
-0.00195916,
0.00246346,
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[
0.00195916,
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0.00107979
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[
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[
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[
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[
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0.0017594
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[
0.00316572,
-0.000690... | [
[
0.000015575579917986532,
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],
[
0.000010941281237300152,
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],
[
0.00004773902827380466,
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-0.000053739992758730944
]
] | false | null | null | null | null | null | 0.004007 | 0.002834 | null | CO_5284418289975718542512572 | 5284418289975718542512572552972788016836109935479267156310695840848003806254041428506085790821327267952700664731210328006265643414047370084826045128026079 | 12370193400197885183006448212504323864938366327069019734797264816757805244226195430943273747660268233715217036246588228535883052823731092474112076293555281 | [
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[
0.85338658,
6.1513583,
-0.02947475
],
[
3.43231899,
3.78965597,
3.51976691
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] | [
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4.474342368774376,
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[
10.855947671225625,
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[
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0
],
[
6.425151203868035,
9.479812623065769,
1.6331727864354453
... | [
true,
true,
true
] | Ac2Hg6MgPr | Ac2Hg6MgPr | A6B2CD | [
"Ac",
"Hg",
"Mg",
"Pr"
] | [
0.2,
0.6,
0.1,
0.1
] | [
89,
89,
59,
12,
80,
80,
80,
80,
80,
80
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004944148_0_0__id_59328"
] | 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_1002243431368352459533972 | 10022434313683524595339721998293753840274021112636379416560152852934604013431249141951149033719100923168559132957234727276991691517555574494818781918798841 | 2025-04-16T16:26:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.334637 | [
[
-2e-8,
-0.13601325,
0.05834604
],
[
0,
0,
0
],
[
2e-8,
0.13601325,
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[
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[
2e-8,
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],
[
-2e-8,
-0.12202054,
0.08008421
],
[
2e-8,
0.12202054,
... | [
[
0.0068774547618214756,
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[
1.0048829692672046e-9,
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],
[
-3.170686635948695e-9,
-0.008584594723478318,
0.009757320614374053
]
] | false | null | null | null | null | null | 0.148 | 0.121865 | null | CO_6974928355810618784886522 | 697492835581061878488652279127557194228147867574519526436935942879745734379669429495486738153356921975942640626751056344988133054328853753568927518080382 | 1430996203054133497866634941689299736741511804863424291132164805957075454849490418425977314671440043766851964433551159422683604267706417698487621199871926 | [
[
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],
[
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6.230896,
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],
[
-0.000001,
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] | [
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[
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0,
0
],
[
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],
[
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2.407420717821
],
[
-0.00000257229499983335,
4.961371600934,
6.0371752821... | [
true,
true,
true
] | Ba3Ge4Zn2 | Ba3Ge4Zn2 | A4B3C2 | [
"Ba",
"Ge",
"Zn"
] | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] | [
56,
56,
56,
30,
30,
32,
32,
32,
32
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005596519_2_40__id_250649"
] | 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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