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"sAlex__agm005663720_2_15__id_231136"
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PO_4923635987037592544459590 | 4923635987037592544459590421911419618020459002409633787489892707846730208893561754641001609597163488132125039162499250905008590429091691854019409988527301 | 2025-04-16T17:15:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.052758 | [
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PO_4923312736757632529552135 | 4923312736757632529552135765555866095670276359596267824444972836364088519883061339040750566887434482451913634378782269850798798937735481341018448748290583 | 2025-04-16T15:42:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.655357 | [
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true
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PO_4923484361630549126412826 | 4923484361630549126412826423574997362306480369070560388014514091199111148038198737723073557046334940143303190883336240863547985440227029653204826924359563 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.983439 | [
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true
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PO_4923785560368474942478498 | 4923785560368474942478498107935424624785774656411048236059435683418587461633052357983002267659973404127550519863446683124374171663411217651333896569601504 | 2025-04-16T17:54:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -68.974476 | [
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PO_4923229121791882636722323 | 4923229121791882636722323504692599138049741125321621250504178942469581127938936564594831445729496292714617719943340945201256804696209836030323257557934510 | 2025-04-16T21:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.768007 | [
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PO_4923825185353190018655334 | 4923825185353190018655334112103764213875072805276013104001739929300844114409765778107235660497366969740535171403370319303482473371731697017280047889235120 | 2025-04-16T20:24:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.336312 | [
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PO_4923172114394665433058849 | 4923172114394665433058849307998956375987194095988914029480493955953181819244622217781367294720567671303805373616145942808330418604853120577092172736663484 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.067273 | [
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PO_4923857481562527915743587 | 4923857481562527915743587307695938292249081723378349526539528707034706796569912363421552165581567545433525012437021434638611571148236751898961424096681010 | 2025-04-16T16:06:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.156122 | [
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77,
42
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PO_4923298567531191658068888 | 4923298567531191658068888955642101320365390162286510071302378239065181301273144489281080438791801986623946109260216641922782828304279125985275828043704773 | 2025-04-16T16:33:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.477801 | [
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PO_4923844252207733905036168 | 4923844252207733905036168439284445416694483179114484023573832156739828286235900465970912073566586479033271402736639395241789132967602070085351143128389333 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.65774 | [
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PO_4922205894313412987992222 | 4922205894313412987992222286330440750248829739218126053730758915980128107525564908383458144153265102523793174397422529421851046392019822314769505672838686 | 2025-04-16T15:43:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.144811 | [
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40,
58,
94,
94
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1
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PO_4922356479503819270904056 | 4922356479503819270904056807287535721032543678155949058971584892297030827631308175254351828406488985524227289014989365806677540997038962005711847558935322 | 2025-04-16T20:17:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.735034 | [
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true,
true
] | AcInSrTm | AcInSrTm | ABCD | [
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89,
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PO_4922882166865239514347023 | 492288216686523951434702327271717009698398764518017208843026140995458722517564188332881621397248590421943436173665938015711130496389923805719449708414226 | 2025-04-16T19:57:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.317035 | [
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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_4922382686869085123323628 | 4922382686869085123323628408188742607477288167826112675431427246854970138968290676163314873753092541787059942038884883479739556561185974466482950607944780 | 2025-04-16T21:17:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.93045 | [
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PO_4922833832783715302904078 | 4922833832783715302904078912522828679369568485931349743588540482944559344986295746351527063944307082966800876300844204153460421269525735054244939283494330 | 2025-04-16T15:42:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.257695 | [
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PO_4922791882934380413699297 | 4922791882934380413699297327991675663416919677857019241508850466162057721710964919107104849941860505096016525936124886617208009537638795567239202946643969 | 2025-04-16T17:18:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -223.210496 | [
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PO_4922781489262799298917849 | 4922781489262799298917849575265536203802102760596088898142445790541350481487747027780294908770661691280501049502458987075828615163837717384998717473013434 | 2025-04-16T17:17:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.144489 | [
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PO_4922661630533875612505443 | 4922661630533875612505443368118920741212029307461032294310831411363465005182645978451943036746951685385072058716496188443039178181675257288171514736616449 | 2025-04-16T18:14:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -89.389453 | [
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PO_4922053446496466716926405 | 4922053446496466716926405944933695192264058195430917281583316613805347023429944781988570788279850523445935449191837022540886418679733167258619690582189112 | 2025-04-16T20:48:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.055769 | [
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PO_4922555276308750293077417 | 4922555276308750293077417542848157229290934500710711585738579008382352252318789648403731749485147684034584133755485636088348604913983651880329746760044671 | 2025-04-16T16:08:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -110.089929 | [
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PO_4922514363937444503762789 | 4922514363937444503762789975158014887768218465515132367862454435699327887795383021580830193816677151712879775394409023284306114530363716118772916184547812 | 2025-04-16T17:39:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.353469 | [
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93,
32,
30,
30
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PO_4922976855358672455184183 | 4922976855358672455184183229856580449401659023530226434362359166967965074379039617814851416810943011238962235203412341636849146139002041836551719993071115 | 2025-04-16T16:50:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -64.965172 | [
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[
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PO_4922711382784949490734896 | 4922711382784949490734896553447875084216874604625015596668466325535891251244316624863132759855820573703988357024161806991352001920654741831583817124149943 | 2025-04-16T18:15:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.746795 | [
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PO_4922738181596833923346390 | 4922738181596833923346390862293805970627699475777148561659714200774232418469975593502487580134875798237540259059657855421917228821274892211208097359096032 | 2025-04-16T18:26:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -92.556289 | [
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PO_4922847070473774750937347 | 4922847070473774750937347081337010149958083231974719054057061332560858014317619938469213601700778538682557878790460863202056762618268358557975532376092226 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.079473 | [
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true
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72,
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68
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1
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PO_4922572254371931299587447 | 492257225437193129958744749493564550174401138095420142993178246313340315116667097119689057525376078445383720304513966750583821468212105650131709811817825 | 2025-04-16T16:48:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.328853 | [
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4.1... | [
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PO_4922732356780271937047115 | 4922732356780271937047115206914719131056788990548643624274751247666202650993171574489190642803188573013365733794160367291571023380105904011054514089733028 | 2025-04-16T21:44:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -80.571682 | [
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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_4922235696602594797764925 | 4922235696602594797764925868039473346440431101311573891275528659288268687929361061457201759222603793463533183187023150622285730914674208071295279623259592 | 2025-04-16T19:02:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -6.571531 | [
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] | false | null | null | null | null | null | 0.170584 | 0.135195 | null | CO_5251900952338433943122110 | 5251900952338433943122110747403799521434676060249551959400710556088712171546913355623690441713251379715564848259282453566969978424070530709136617654258053 | 3017772839335027695060669220583280113343625613011229465377055920007235201048734073061823321631867566173777559359413722923069601347918507419248161706289701 | [
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true,
true
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20,
20,
12,
30
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1,
1,
1
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PO_4922193270152716658743037 | 4922193270152716658743037865386757763873532786159518989463989841350878003965169621491805549763463902822529532084913108940502737241281953553153134707467056 | 2025-04-16T21:21:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.878656 | [
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PO_4922354361664743836152212 | 49223543616647438361522124892439582116271519991855293259894321527180193469215729571238515201323932962741758462885094915928870645595121435954915537158140 | 2025-04-16T21:37:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -75.7771 | [
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PO_4922282257509900148385815 | 4922282257509900148385815390216134133650093708412288470733696466580833941433029331236461561463870101226911058355922512958648194588194487291857678052478467 | 2025-04-16T20:46:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.093573 | [
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[
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PO_4922608480560951545569805 | 492260848056095154556980537946284216933141943153730192496572046053808690072679159029612656551450091064344381965367561685682394082012617722140500216770162 | 2025-04-16T15:45:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.570659 | [
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PO_4922633688988596496021784 | 4922633688988596496021784844893570619304697645931575632349960128266505353511483537636903212544579459688852508104110898078158608505337364667683110183339159 | 2025-04-16T15:40:19 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.715203 | [
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PO_4922340743917744363122318 | 4922340743917744363122318480789680295532248125941947344060791301185860471229272133308743860977670891355061576807963041381129034008500078669574842718950068 | 2025-04-16T21:12:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.224308 | [
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PO_4922211508318185488402803 | 4922211508318185488402803438113764561830880169974643931484590542177504077019386997678625045747037941537091969995894567183225151133473772873965292069844721 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.940149 | [
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true,
true
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PO_4922124194660741090795923 | 4922124194660741090795923054830778580946029420867420761404525717391161279787415950193966276178369185365676348694529571178894040717842436766378511634936422 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.852212 | [
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true,
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PO_4922298935663479559417686 | 4922298935663479559417686242495370068428457934826419394254772792614339215138604487849827063695420970400186828107099234430669927096352040251465828705340097 | 2025-04-16T18:47:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -66.419922 | [
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true,
true
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1,
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PO_4922611750107208081719734 | 4922611750107208081719734109620090406680176492235666811009727828113038785441416354284778383826807105899918656886182172966830816668590895782948086638376216 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.579513 | [
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true,
true
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0.25,
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47,
27,
57
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"sAlex__agm004104752_0_0__id_397347"
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PO_4922605061130876894863832 | 4922605061130876894863832569922367565130160617490335658722057626436937867149086354935468650474237072461307177040328300193617970130308390140973764839250908 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.810531 | [
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true,
true
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82,
33,
40,
40
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PO_4922968046507872152398465 | 492296804650787215239846595331403377592339102632939947418387883693813268628439822176713578735819984530776629059764873031921593659838127302648700217819896 | 2025-04-16T20:47:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.159264 | [
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] | [
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true,
true
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0.5
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74,
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23
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PO_4922409601349591721850470 | 4922409601349591721850470058493129386469120364427668710223958055261047111602294935386154601285711037062461357019337567558475422817589327647305281879134466 | 2025-04-16T18:44:42 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.660004 | [
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] | CaClTe2 | CaClTe2 | A2BC | [
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0.25,
0.5
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20,
52,
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17
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PO_4922019333838855861916992 | 4922019333838855861916992314234552089021001765307707375598927563187259793869342955009224056501802477018126571309063303493839268526743427949365808180029621 | 2025-04-16T18:30:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.129736 | [
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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_4922942168248117059180651 | 4922942168248117059180651389122072307796734825408813364583271291202753871218870025328071986644126002873475461911618804887290080887809458623186144292554848 | 2025-04-16T17:17:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.321004 | [
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78
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PO_4922195597257546613303605 | 4922195597257546613303605409284100261297918182999135070199212839141335039153901230678928221219197557708091326071998554284167122616168383739487842294266134 | 2025-04-16T16:09:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -82.244433 | [
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PO_4922496593000483444675311 | 4922496593000483444675311222613658854893105669760827477193616237480092458558553479571970958088375995682818651615917357950658274934638988103025176095862893 | 2025-04-16T16:22:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -93.212858 | [
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PO_4922371989980554023604129 | 492237198998055402360412973888515189555679551547901607680280826380183174891956976753278584344848993136374023682858595826019295089477929953775895668621981 | 2025-04-16T15:18:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.151286 | [
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PO_4922448420046976275200181 | 4922448420046976275200181086839081328761641165171316381359490702873800415988545721131650416528070922268570717375457615077799848582580820717144681159363728 | 2025-04-16T16:06:23 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.449533 | [
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PO_4922807292180702214500336 | 4922807292180702214500336744249359341883169214786121008161831651287387658456872497837666808953181579071446166365532106998220736591564610515068332596897044 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -29.754889 | [
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... | [
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PO_4922137989797698936435400 | 4922137989797698936435400705292382275089862603930183501043971944640118219228370700509710289767374588089307536905706539756680015063928106389297045648119923 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.556877 | [
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PO_4922792559107803923099357 | 4922792559107803923099357106172500747453566220596145845738385343182478240395892111799165375255615149219996923293997687816631600147642374376658042941305639 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.383154 | [
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true,
true
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0.25,
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79,
49,
21,
21
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1,
1
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"sAlex__agm004217987_0_0__id_479884"
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PO_4922352511852485097304306 | 4922352511852485097304306776654482842030774904208241390368641417681543966165367472540161959011050861542662576001309518012819966313262310883760348408266011 | 2025-04-16T16:46:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.702666 | [
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PO_4924719657191157276972112 | 4924719657191157276972112688415003114055942751554990934605989964099557860981884673034442061703376684618178935564344968695922539733357264431203805841868777 | 2025-04-16T18:22:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -72.32347 | [
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[
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1.770... | [
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"sAlex__agm005859152_2_218__id_251200"
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PO_4924757311357994913122880 | 4924757311357994913122880348190638507473130929383698075810608243964869533734034707626313356043339951423756274985290771703139060620117999648282842460851656 | 2025-04-16T18:22:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -141.784956 | [
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[
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3.189806... | [
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true
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PO_4924621259151442686072406 | 4924621259151442686072406636223295211360135034114780416585154125321711461718486672022925909302653513631016934829607026249783413816425701666297541235137099 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.298514 | [
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[
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1,
1,
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PO_4924173273701219890638775 | 492417327370121989063877576052127203283525228680523843853094418948004842021865929879573383015250557568088504327614484928880033166571887049032377465799845 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -78.467481 | [
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[
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... | [
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] | Cd2Ru4Tm8 | CdRu2Tm4 | A4B2C | [
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] | 14 | 3 | 3 | [
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PO_4924800705763885640109610 | 492480070576388564010961057915297913688615554715247053206073478695345982463622003050043802783706559938923709173183724664647622369932804439985652744322681 | 2025-04-16T18:54:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.107353 | [
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... | [
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PO_4924870029033493514999270 | 4924870029033493514999270307514563053137110355516085468858501362828617656423378113714647110081186188238275823293526275348518862405310652261393914359709021 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.221633 | [
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PO_4924303544365701720930342 | 4924303544365701720930342291956300541779541024858642602614013532006349920290503117348755272830597999323868905257331382980464376142629238509398738785782319 | 2025-04-16T17:31:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.748153 | [
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PO_4924883740782429935618591 | 4924883740782429935618591963836156678187514615176485927422241786799113700757276000813855490610550356968135928607728342704348937511788122474296921126245987 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -85.226882 | [
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PO_4924193112827872755857683 | 4924193112827872755857683753824616231452694906341627331342523752166650383743960923659548669124310748888361888449442535893607007765656735255308139229034070 | 2025-04-16T16:57:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -58.805454 | [
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PO_4924374146648272480442933 | 4924374146648272480442933283923012788174426542420200962389784397811742631651758065171834373742983568587819972586845701614975478459298856972237388170933204 | 2025-04-16T21:29:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.883617 | [
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PO_4924605070018185458380048 | 4924605070018185458380048195739839655335583049343240037110898362091522851064893740791191278504175319308351930546951518045929880492015353416605563663053506 | 2025-04-16T17:18:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -47.025105 | [
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PO_4924851232377949789387399 | 4924851232377949789387399291328665791672640017946836884792007454549404546336416260827082865782075204544084631242439486800312623349733554120499188855651361 | 2025-04-16T18:22:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -98.289991 | [
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PO_4924593010633752891840600 | 4924593010633752891840600922251172331797294678353469002973249233803482734312551735825541811759126401959699106540100453418389801067973948871523200032099937 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.605327 | [
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[
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true,
true
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52,
33,
33,
35,
35
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1,
1,
1
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"sAlex__agm003610555_0_0__id_113304"
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PO_4924356496730951363309719 | 4924356496730951363309719180422795757346970464304176997913041036008617082144285480216237268135622228807890532065211024497446837507284834284531338067837443 | 2025-04-16T16:25:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.709006 | [
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[
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true,
true
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27,
27,
51,
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60
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1
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PO_4924660656121232001822556 | 4924660656121232001822556330348298585039683351348544981072141873306926919492428699018842166988035604844960648902131253626331275813107628956268207401175819 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -104.870377 | [
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[
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[
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[
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... | [
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true,
true
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39,
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21
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1,
1,
1
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"sAlex__agm006055236_2_29__id_230631"
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PO_4924482583293746310598380 | 492448258329374631059838033180259179016959837593728098994435193089088222646953602686734629881466340883967230126079371663278798446848079514097922071600906 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -136.179503 | [
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[
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[
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[
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[
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true,
true
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50,
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8,
8,
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8,
8,
8
] | 20 | 4 | 3 | [
1,
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1
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_4924111478737568316891734 | 4924111478737568316891734077104637960701390291948140367912303585386668285004407662478691336123825757559454214030921799386764826619172838898376646743671360 | 2025-04-16T16:55:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.243909 | [
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[
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[
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[
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true,
true
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50,
52,
52,
52,
52,
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52,
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52,
33,
33,
33,
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] | 14 | 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_4924716259899785120536341 | 4924716259899785120536341011040493889712892688747387294263826751190165485915833805977690056250150435939024873439954372024204188010392381374648142068512382 | 2025-04-16T16:01:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -85.076153 | [
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[
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[
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[
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true,
true
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61,
61,
27,
27,
27,
27
] | 18 | 3 | 3 | [
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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_4924504452690200701091690 | 4924504452690200701091690509004273522306486978591821296775591657982739363544267744205345020852925857960092719946645478400593299039362069563112920465711677 | 2025-04-16T15:45:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.025782 | [
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] | false | null | null | null | null | null | 1.582986 | 0.82439 | null | CO_6757876281910007923249102 | 6757876281910007923249102382301947807372510918089713358134411109132527588452627364173402044730044633199903999534250029235076561574156960169573635026236327 | 278560497978734254254366700353806843270840765581325897883401350303199128146169298133920587105207591206719357655910169355016714084120902368571691593654177 | [
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[
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5.913130017651835,... | [
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true,
true
] | Al2As2Cs2 | AlAsCs | ABC | [
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55,
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33,
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] | 6 | 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_4924624534930306832303131 | 4924624534930306832303131494505378398949393780604152615283656756559152110655386501474508638663703867126715805173950555829884422214242403135978383510411161 | 2025-04-16T16:07:10 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.712861 | [
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] | false | null | null | null | null | null | 0.005691 | 0.003794 | null | CO_3678342325558117132251149 | 3678342325558117132251149580437418732411115317035751333396232394744221988709971334180121605489850271273333142442444847227880803101068415220826473664155170 | 5642211780022759208679306548160816412511493923992437932457832621410313655427433339120827013121388616016681897931115910436066112937503998765285299368286874 | [
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] | [
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true,
true
] | AgHoLi | AgHoLi | ABC | [
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] | [
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47,
3
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1,
1,
1
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"sAlex__agm001266553_1_3__id_365515"
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PO_4924692145490962480798474 | 4924692145490962480798474268399002196466697077601213542678515138882158952460431795653636236364393316509927540745474323169957242522113745703732576592080245 | 2025-04-16T20:53:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.265186 | [
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[
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true,
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0.5,
0.25,
0.25
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33,
33,
12,
75
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1,
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PO_4924257334137062045912149 | 4924257334137062045912149954319425832513251518266719224194873036502735329155072467168598131812313899353266019345117007914676950536330992226186612248239757 | 2025-04-16T17:29:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.165345 | [
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[
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1.7739600815656... | [
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true,
true
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0.6666666666666666,
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1,
1,
1
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"sAlex__agm004909427_2_60__id_65221"
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PO_4924121448734131021560719 | 4924121448734131021560719803697481706721782680134233871814804196981477463225601977484053901413302339971014682831613637054112304400201873321713534976320918 | 2025-04-16T17:44:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.047268 | [
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true,
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14,
48,
57,
57
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PO_4924853979424974144773760 | 492485397942497414477376070536345669656192332275812036133188089387464306260615945023329711280682142539626684684765628961477745014299346372963525328894598 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.017015 | [
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[
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true,
true
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0.5,
0.25,
0.25
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32,
80,
68,
68
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1,
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1
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PO_4924883970104556817204710 | 4924883970104556817204710057188885343519465153706831516174608842086146066744641773595075122714290840332117114317200236110893772218700926623793476691518958 | 2025-04-16T15:18:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.090201 | [
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[
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-0.00129... | [
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[
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... | [
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true,
true
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66,
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1,
1,
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PO_4924205753513191834323985 | 4924205753513191834323985240293373485038338848784326505060202990787557721519561863830544304065828549470277698799365885659987314721641723290151534286870145 | 2025-04-16T16:07:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -103.138735 | [
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[
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[
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] | 18 | 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_4924833441613257098363754 | 4924833441613257098363754502424513367997486036647751637366449467071925921978096622771222883161346601419118557878895303688773369921258103395191900523720288 | 2025-04-16T18:49:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.418316 | [
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[
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] | [
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true,
true
] | ReTe2Zn | ReTe2Zn | A2BC | [
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0.5,
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52,
52,
30
] | 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_4924553087539215936735806 | 4924553087539215936735806435744823834007306682700428906270872510853148196500021211212042720337952627908681911613240837375971110237225448043331483111845641 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.062518 | [
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[
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[
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[
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true,
true
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0.1111111111111111,
0.5555555555555556,
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62,
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69,
69,
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69,
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1,
1,
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"sAlex__agm005940414_2_45__id_186438"
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PO_4924170916680474937510532 | 4924170916680474937510532950833300075375704079490536784546948329144214586951011386538278232955443610644838029546311459120465882164866782717749117498506048 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -10.012048 | [
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[
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79,
35,
35,
12
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1,
1,
1
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"sAlex__agm004210993_2_20__id_477965"
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PO_4924096908697898984036013 | 49240969086978989840360137165758998701958971280726578915714954403777471333783245924096274377168883862410614673748473451181652315059864385248343689203448 | 2025-04-16T20:10:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -71.275702 | [
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true,
true
] | Nd12TbTl3 | Nd12TbTl3 | A12B3C | [
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60,
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60,
60,
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81,
81,
81
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1,
1
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PO_4924058339406538432999506 | 4924058339406538432999506588855054580769458747971343404182033271111888508520819766659429429292370963715128680438540198266740909996960817134513057020662851 | 2025-04-16T21:30:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.420134 | [
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[
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[
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5... | [
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true,
true
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] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003666069_2_5__id_132784"
] | 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_4924920851597677651434041 | 492492085159767765143404170780285817718393853159582968044828779117348744605423621811288906530411885229431345522544546311952884959810525142357244440711578 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.58939 | [
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[
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[
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] | [
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true,
true
] | CoMn2Ni | CoMn2Ni | A2BC | [
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0.25,
0.5,
0.25
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27,
25,
25,
28
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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_4924164338384060017904776 | 4924164338384060017904776770115938675843142532849039090690237055746307884376741683215164559798789548331922881973401389548212453369034243387392865437445857 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.49061 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.01014 | 0.004443 | null | CO_1309624095075500776239755 | 13096240950755007762397557679251102754439891301774220774727234256825589321453967674120068925118782426229673429810780856862373690453002111804678540538375683 | 8810893951185384548565294938755015296009970681258981914417582094951755669646981645023172975634032838000546853631903207850891327135230993399804701462544449 | [
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[
2... | [
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true,
true
] | Ni2Rh2Sr2Zn6 | NiRhSrZn3 | A3BCD | [
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45,
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] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005045609_2_21__id_84920"
] | 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_4924515370262851826099751 | 492451537026285182609975114065158085061245551760221854520599814587178184975385599904847586264360335346783882842544648401530914462082121385528546201181791 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.107635 | [
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] | false | null | null | null | null | null | 0.001938 | 0.000969 | null | CO_6697156392102485536398677 | 6697156392102485536398677791078897641004602199210686386712978837589561742714834377970689517789261123895156121917610194178580824909388367201731718299051556 | 7349973736013155616526208089533396786861750049457775577235977268376855711360567024887012753565682314977233355431076980493925953223541245788985114198451984 | [
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] | [
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true,
true
] | AcGdSb2 | AcGdSb2 | A2BC | [
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0.25,
0.25,
0.5
] | [
51,
51,
89,
64
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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_4921307722897537187964663 | 4921307722897537187964663582516253031213118696519168299167947376741762036994477520587661687495277242835922639021096420976650845703361796249859172602790617 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -82.843598 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.004106 | 0.002427 | null | CO_3132646617208441009861823 | 3132646617208441009861823443571565768965468381506609153336842093936831864040325249709706549821124779788727884124506612211882133505786227292989579108226467 | 6470234349024256378823674317798316719060858377659594560332252526131924242278910086100734138714448053240534268984880666257769457971046616472489390113338679 | [
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[
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[
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[
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true,
true
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PO_4921465218156261149614440 | 4921465218156261149614440647736947734309591159425625102583306423611620979243024253344310515615495999595417853323348638146320456450586843025556774453535942 | 2025-04-16T18:21:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.748138 | [
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PO_4921546737284185975638921 | 4921546737284185975638921775455564151939437247853498220418274440410354614759380790169568820144737524874835977785071745516131604768322811522536875711516896 | 2025-04-16T18:18:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -111.961612 | [
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PO_4921190647555063441440064 | 4921190647555063441440064011545268327236454575417282868909658475748567630534961883497031793348452189137713254828722067394165615187246445178268669048685065 | 2025-04-16T16:09:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.305911 | [
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PO_4921869763668102476858121 | 4921869763668102476858121874405160043612303460994929413614079635923911065199531994961835451079355123122656240136523354077202537883605467337674607428736005 | 2025-04-16T17:08:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.186817 | [
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PO_4921357385321835870829055 | 4921357385321835870829055954241449506135536577103735225318972780028017952935418147823928438896639919431080578390420389770949646180686081601183938101184209 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.372668 | [
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PO_4921828055417021732441146 | 4921828055417021732441146837855330354690340546449051523679312922730461418988200520198330001897201703434364937021011791516157069346096059206180213308145856 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -95.511239 | [
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65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
67,
67,
67,
67,
69,
69
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005860951_2_96__id_253592"
] | 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_4921443531972560441478473 | 492144353197256044147847328420563066859800746573052899744966775009948396685492565439704119602011117417620468924367783362545394966093637148947158516188776 | 2025-04-16T16:05:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.366668 | [
[
0,
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0.00045123
],
[
0,
0.0003327,
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[
0,
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[
0,
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[
0,
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0
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[
0,
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0.00010278
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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 | 0.004415 | 0.001554 | null | CO_1305712585757678940860028 | 13057125857576789408600288693563936191290370463576693580726680594858865642038554943807197355556539108333599644711630977017916530980881746147504190931942553 | 10189438122699345929401434259540792394678241310718174304233460221705440316612870871632800718497366427864981789607466479136462377370949644638978181384745119 | [
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0
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[
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0
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[
0,
0,
20.85282524
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[
2.7327797545718155,
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[
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2.2239846740273554
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[
-0.000002654571815588435,
0.7458358275896176,
12.6503972940... | [
true,
true,
true
] | Cs6Hg4Na6 | Cs3Hg2Na3 | A3B3C2 | [
"Cs",
"Hg",
"Na"
] | [
0.375,
0.25,
0.375
] | [
55,
55,
55,
55,
55,
55,
11,
11,
11,
11,
11,
11,
80,
80,
80,
80
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005574705_0_0__id_280470",
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"alexandria_3d__file_alex_go_aad_045__id_agm005574705__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... |
PO_4921358653264515548479880 | 4921358653264515548479880033676247626758893200429307760216287879553250870647170306926502765412931131119172907289869847471952655100917709013001273812231624 | 2025-04-16T21:35:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.001961 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
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0
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] | [
[
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[
0,
0.00013842348410330767,
0
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[
0,
0,
0.00003134469655094845
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] | false | null | null | null | null | null | 0 | 0 | null | CO_2049431219352913424919174 | 2049431219352913424919174492961534578096923138847369525859594472835057580755942628005041892238888393805826158872539823355548447854458137388112236211504766 | 5504687625772720635507942206206149776314682167110978942983506987032176325758386616744126020441830327082534751372751724285784062778157005609227565069830254 | [
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0,
0
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[
0,
5.13717362,
0
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[
0,
0,
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] | [
[
0,
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[
0,
0,
0
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[
1.439462145,
2.56858681,
0
],
[
1.439462145,
0,
2.87030709
]
] | [
true,
true,
true
] | KTa2Zn | KTa2Zn | A2BC | [
"K",
"Ta",
"Zn"
] | [
0.25,
0.5,
0.25
] | [
19,
73,
73,
30
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004268059_0_0__id_468445",
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"alexandria_3d__file_alex_go_aag_067__id_agm004268059__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... |
PO_4921581149311878743658340 | 4921581149311878743658340775205388255886370018599572568637486580392056522994068304932037852910667842388111981130793910116133708382663538058472182171290552 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.886736 | [
[
0,
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],
[
0,
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0.00406619
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[
0,
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0.00649516
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[
0,
0.00181738,
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[
0,
0.00334139,
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[
0,
0.00541932,
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[
0,
0.00800958,
... | [
[
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0
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[
0,
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0.000042688564489131764
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[
0,
0.000042688564489131764,
-0.0026675833641024754
]
] | false | null | null | null | null | null | 0.009116 | 0.006441 | null | CO_8846900750278951069363798 | 8846900750278951069363798087729981046163416041051722772306909470634355559459852442649972673443385975515990488662357898649563701300592238535800880041568831 | 1686608795306941603922826957541614388058117355620297907173550571019370957479244161721612919543406155256280177512789697734276531080919219889592311066185134 | [
[
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0
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[
0,
6.91327582,
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[
-2.28894817,
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7.19276368
]
] | [
[
0,
1.3171231098774054,
5.758001432887722
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[
2.288945903941311,
5.403213925315752,
2.2746546201491613
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[
2.2889481699999994,
3.0922286606131864,
4.40746399286807
],
[
2.28895045894817,
-1.4419417985732697,
6.794999975467161
],
[
0,
0.72552... | [
true,
true,
true
] | Ga2Mg8Zn | Ga2Mg8Zn | A8B2C | [
"Ga",
"Mg",
"Zn"
] | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [
12,
12,
12,
12,
12,
12,
12,
12,
30,
31,
31
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003530607_2_6__id_122324"
] | 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_4921796480918293463004461 | 492179648091829346300446145679186472671824793864241777336104504709008061242976351999844931459545349840219040743234713005412879931288075880058542654795709 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.349214 | [
[
0.15191121,
-0.1906495,
-0.07521416
],
[
-0.15191121,
0.1906495,
0.07521416
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[
0.08294183,
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],
[
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0.06338884
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[
0.00690187,
0.06311393,
-0.08921317
],
[
-0.14108135,
0.074108... | [
[
0.0001854328206659599,
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0.0005218641372900004
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[
0.00022836955067869134,
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[
0.0005218641372900004,
-0.000592144678485125,
0.00037144308079020997
]
] | false | null | null | null | null | null | 0.255111 | 0.141497 | null | CO_4953436892453006424299711 | 4953436892453006424299711366316435832881516434432787610182416336619629053463398475656838735638854404497640433767383169806470036936463229704457237555907911 | 12812189679972001469074388757751393035845858501352670454981711271173602623433011013071778219703856459645895861675744678663938609016166268883547373328404920 | [
[
4.46611423,
3.37676626,
0.51642867
],
[
4.88877173,
12.62252948,
2.67808353
],
[
0.09854412,
1.21104583,
9.71080437
]
] | [
[
2.075537022327403,
3.251667457162949,
7.7434829654774875
],
[
7.377893057672598,
13.958674112837052,
5.1618336045225135
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[
4.946493361264643,
8.002115729612155,
3.7947916096197716
],
[
4.506936718735357,
9.208225840387845,
9.110524960380229
],
[
... | [
true,
true,
true
] | Ga2S8Se2 | GaS4Se | A4BC | [
"Ga",
"S",
"Se"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
31,
31,
34,
34,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005752183_2_231__id_282731"
] | 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_4921977265941518231246696 | 4921977265941518231246696104074438993239397747750187358325712536459766371380352822500078122527479291569277082398375862953046292012871661794461179160935575 | 2025-04-16T18:55:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.844696 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
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0,
0
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[
0,
-0.0039939716551380105,
0
],
[
0,
0,
-0.006450280166265175
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1117060610884539520830489 | 11170606108845395208304891603899472035602963502966107467415909335393241526075965714623926723752753763784303719640532187801539752774067218676718077212743925 | 1598823736858827989216067375880263733011443708544423936854881932777566393948386798936827513643974991132672414210056690329849182219303266230439340153334063 | [
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0
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[
0,
4.97560337,
0
],
[
0,
0,
4.99772438
]
] | [
[
0,
0,
0
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[
1.76475163,
2.487801685,
0
],
[
1.76475163,
0,
2.49886219
],
[
0,
2.487801685,
2.49886219
]
] | [
true,
true,
true
] | Ca2CuTa | Ca2CuTa | A2BC | [
"Ca",
"Cu",
"Ta"
] | [
0.5,
0.25,
0.25
] | [
20,
20,
29,
73
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004138596_2_13__id_434316",
"alexandria_3d__file_alex_go_aag_039__id_agm004138596__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_4921476072356816540986854 | 4921476072356816540986854277072384120867991313033558457628488638726672171649987702572848798417059609594310837008826450636557724271528859603574637953928839 | 2025-04-16T20:58:52 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.301642 | [
[
-0.00099898,
0.00145768,
-0.0230771
],
[
0.00078121,
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[
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0.05700621
],
[
0.00034316,
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]
] | [
[
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0.000008772949759422679
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[
0.00012720915868703208,
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],
[
0.000008772949759422679,
-0.000017272643128559627,
-0.006598588047503234
]
] | false | null | null | null | null | null | 0.057012 | 0.02853 | null | CO_4691812494263287526741158 | 4691812494263287526741158142139195247693796567484977355282135547034177008658571558092831265439740440352720610858703049715933953228762193456518702607161726 | 9205597901025632145500370832368223095994458882815274642132745069149941394670226591270597170543247114136939900095383331340645057149803264368166065277467586 | [
[
3.72649632,
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[
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3.22883453,
0.00017209
],
[
-1.86308018,
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7.64864951
]
] | [
[
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2.9925414045429064,
0.2853633077762404
],
[
0.35204691469055965,
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5.281960679083182
],
[
2.215383363332484,
0.8402098678787454,
2.814872398613433
],
[
-1.511115687131007,
0.8409122443477145,
6.682828174173024
]
... | [
true,
true,
true
] | CeINPm | CeINPm | ABCD | [
"Ce",
"I",
"N",
"Pm"
] | [
0.25,
0.25,
0.25,
0.25
] | [
58,
61,
53,
7
] | 4 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005201643_2_12__id_65709",
"alexandria_3d__file_alex_go_aab_041__id_agm005201643__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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