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PO_1002852298591923161975903 | 10028522985919231619759033886274522656511651757019489188613511467926879169337716348987820058538663006361326007769346865687156676929414729820994869789715218 | 2025-04-16T18:53:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.758981 | [
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PO_1002893760140562334761929 | 10028937601405623347619292812263920070389150585939458363808872926932915861122054066709548755685724554238122639614525871311847566911008689920462050951965027 | 2025-04-16T18:44:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.167126 | [
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PO_1002818185743830769318533 | 10028181857438307693185331797583572590043113725406489217839569348931515877942328857741832641316686282605573725957881931735493747809225869838437521352507096 | 2025-04-16T20:45:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -83.163576 | [
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28.40... | [
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1,
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PO_1002820078921684368566796 | 10028200789216843685667967296144463505211371708212073506994942559340257932613986831575144063650470078023961653681081476848544242300320284376059793285197320 | 2025-04-16T17:27:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.307061 | [
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0.7452274396... | [
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PO_1002865957245894182726125 | 10028659572458941827261253001198884102016950605733518321694242977160307270214316631927455219230767208565610534034916769373414071781896174564251938510254658 | 2025-04-16T17:20:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.863277 | [
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PO_1002869563362672229344735 | 10028695633626722293447356237358943693146039398717735932768738393346529394505934352160358721976202023775241254904074015971259981273486111296662669018746013 | 2025-04-16T17:31:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.127563 | [
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PO_1002815743159963362520545 | 10028157431599633625205450390534419491915567630663576633498456777340570921013275805432811985156241287984544116272266886690310679743545219285946320264312064 | 2025-04-16T21:14:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.20346 | [
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0.25,
0.25,
0.5
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48,
82,
14,
14
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1,
1,
1
] | [
"sAlex__agm004405968_2_1__id_410528"
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PO_1002803150945035501697918 | 10028031509450355016979185436915136381735742253647236370202389292934733688032014282630248320563738377466306136281501500681142634270927349146410642979953400 | 2025-04-16T16:06:23 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.697519 | [
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[
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... | [
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true,
true
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55,
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11,
48,
48,
48,
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1,
1,
1
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"sAlex__agm006028874_0_0__id_292451"
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PO_1002814826432585149519622 | 10028148264325851495196222120783119117917459652169627720547019575061124997362982695382758487271717547561864713476404708178007515946611464007263948275615411 | 2025-04-16T18:04:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.08032 | [
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] | false | null | null | null | null | null | 0 | 0 | null | CO_2746129982548669458612202 | 2746129982548669458612202236567961812104610686087547412946119423058725426020501162619920926024527358118754229609819067906411529723415915264922460643375082 | 12665520693903310475043302653207536878838780064759433318852666859322336325910294191254423798237883797426980910596416856673511867078609225743006023551276058 | [
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[
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true,
true
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0.25
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21,
79,
80,
90
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1,
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1
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PO_1002886522545978144070983 | 10028865225459781440709835423399154997916581588399634480514327124622050141676547712739243472164955938187391165167058500882822792615426553517012294549996685 | 2025-04-16T17:30:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.494283 | [
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] | false | null | null | null | null | null | 0.061852 | 0.037455 | null | CO_3370475374984259266811619 | 3370475374984259266811619607526993185194342921352279653542935708546191271041801222687095550404563368264432808362387213953140408226943028803319113552939347 | 7806700224692343112613442705437186167274190670872132619131988584118150292654690642901142879713974675205622719709719941350612210549340799670113902760859136 | [
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[
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true,
true
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27,
27,
29,
74
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1,
1,
1
] | [
"sAlex__agm004330450_2_13__id_400561"
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PO_1002831566218656377579073 | 10028315662186563775790734273324832384221633531011684746559994977877467212115757783084887571970439424394460692712174539623118437755499143578779880153200358 | 2025-04-16T17:32:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.504965 | [
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[
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] | false | null | null | null | null | null | 0.5093 | 0.330182 | null | CO_2234282148383953948133072 | 2234282148383953948133072847791581777739614987429167243703997380552483974698811790388961950124177005400854985858780249318583414265924046396276470595207680 | 8888488136067881516181868549934490684439417714334522691509367623788873199641554686887639889156937885208720336229255766525737254487609346187803321112256707 | [
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[
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0.7352590600900001... | [
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true,
true
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13,
13,
79,
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79,
79,
79
] | 11 | 3 | 3 | [
1,
1,
1
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PO_1002816205014078077917131 | 10028162050140780779171314450565313296895043666918282677146959840346571357818136488757834143077268938688438569938278694074940272445074640244701701262177513 | 2025-04-16T17:49:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -122.563229 | [
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[
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] | false | null | null | null | null | null | 0.003159 | 0.001516 | null | CO_2103882844687965840329810 | 210388284468796584032981056099706728741141164717211568198048641285333109759384507580422290881408888689142624561372006395786976334205929320280359205597304 | 9795488403128777038467849439114787958739854450281081143147733841799265249826465832554520217915553084582707138387874586986987299678845065679795266360529200 | [
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[
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true,
true
] | Al2Nb2Ta8 | AlNbTa4 | A4BC | [
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] | [
73,
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73,
73,
73,
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41,
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13,
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] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005817076_0_0__id_182991"
] | 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_1002861417850300651079910 | 1002861417850300651079910881112272063563903428780073625096640269982263498986183998124898549901515007928406824311867665454167776314334345442727562273283584 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.606223 | [
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[
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] | false | null | null | null | null | null | 1.815342 | 1.210228 | null | CO_4806000042327942230210568 | 4806000042327942230210568465441483646832293675624727003635339880701896446451061633995962026853496882607985659213358611317658245763332187422291911284173659 | 6788943984514815782198044443803710787564926328224642863552030179520661556312717790698946453208686168738545352300970745966320804782814838031206566104890646 | [
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] | [
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[
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2.7112911535566027
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] | [
true,
true,
true
] | NPaZn | NPaZn | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
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] | [
30,
91,
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] | 3 | 3 | 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_1002846749814052046604524 | 10028467498140520466045246828778819774154070993433793778459426791759160833870046042502911169488104093802585646007854206236177960921145326170687422418734242 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.849799 | [
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[
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] | false | null | null | null | null | null | 0.000878 | 0.000586 | null | CO_1282508719542027053660930 | 12825087195420270536609303972863818359286107376823883986158681538142481600416081888528816364563816717775027307032655550359483143095992422965807702669454164 | 5782937613719739609322297852899062110534886221296040050086435237634054400766920347637732854303823384442122020477272270541068051923888145075543121986891579 | [
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[
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3.6732736637... | [
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true,
true
] | Co8Tl4 | Co2Tl | A2B | [
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] | [
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81,
81,
81,
27,
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] | 12 | 2 | 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_1002922870118064101411229 | 10029228701180641014112298419063776274107938871486724392345764318071303922222141326536500261459492730062401294012491954698131094330081502603987227100835889 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.130081 | [
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[
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[
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PO_1002969297142371934722461 | 10029692971423719347224614521870960349071396909696255735780263648515316440231792816215838507540673249444435975921919164415071840160525107358564855586457407 | 2025-04-16T22:03:29 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.076936 | [
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PO_1002964294882005531139796 | 10029642948820055311397969818258768770407474084393845542880776108076279875936928908271763862955928934619369790002869381566648577816707841399581049336050455 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.400188 | [
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PO_1002997683135031473608840 | 10029976831350314736088408847595750283855812485893330430604248377047081604924808418882683575190936353749917113009126391143257393628631063094029965843588658 | 2025-04-16T18:29:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.067459 | [
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PO_1002973705326065089054839 | 1002973705326065089054839969589540573290671303423230442009215453636431549095189460629330178141264524994640653146225560942837075020275928255032650240360064 | 2025-04-16T21:28:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.154391 | [
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PO_1002949689125055866397750 | 10029496891250558663977505879437558731879793031546832069565578871364010568265896059799826385067406150718344566597425801898969987437148272254853370793973526 | 2025-04-16T20:29:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -7.433074 | [
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PO_1002939041181693630684134 | 1002939041181693630684134021625852215601340725657411862090939623597584465454371729010067660918150463462736887784157550391211880763214863139139579680983280 | 2025-04-16T16:33:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.5298 | [
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PO_1002943959617189498106861 | 10029439596171894981068610080268078692898916061602969160445112463820415104709615665812482349078591614263119713608853698000922670163166579966489791255411270 | 2025-04-16T18:14:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.08409 | [
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PO_1002953000410649175002935 | 1002953000410649175002935431434790385170896281713785267368684178873160952257010685683842012642083958966066346597505534656531931231247003846133911469717267 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.871435 | [
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PO_1002995436781912490620095 | 1002995436781912490620095615549780705819676596543308356614657877654804730787799413626151815729890125531829221590514728557226878804071779331589838058661143 | 2025-04-16T21:38:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -81.787082 | [
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PO_1002997471069714805854493 | 10029974710697148058544938897474920725356947818056554518029320807657870738704348360673143294434727369381447839900061450566755612668174487963629530051592875 | 2025-04-16T15:43:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.235743 | [
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PO_1002903221656974675239333 | 1002903221656974675239333268984335414423119093015880969444402226149643900488879083588627814108349596650781154737085288141494104883920257685050299873965259 | 2025-04-16T15:42:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.671958 | [
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PO_1002907311639785750554340 | 10029073116397857505543406449791665078555703915553564688586964865517605178216724078849930794282074622855385058953100487583668384784556478318109347002684821 | 2025-04-16T20:22:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.940458 | [
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PO_1002989572821434214408273 | 10029895728214342144082731554831317790107684909813788426882574379583196807479029967492496642708574409681681676822241011382841544504616386765648702502972963 | 2025-04-16T21:44:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -64.288527 | [
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PO_1002999469541539785495890 | 10029994695415397854958905447761568094088946484723083050619261628683753601531531782226234668162096916168974707113162988289603978214900155819348702350810175 | 2025-04-16T18:49:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.616038 | [
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PO_1002979339919057002287865 | 10029793399190570022878659922202470297940783763991921652247724308920455658556988272814489113107128783888659108093976169451012572317866663230518182580574752 | 2025-04-16T18:47:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.373943 | [
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PO_1002941896052365739597356 | 1002941896052365739597356164217741065980878555392757174770802398742447881069163786984903441823659007541912159282513270141016763844111012888408156004905221 | 2025-04-16T16:25:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.558791 | [
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true
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"sAlex__agm006004185_0_0__id_222881"
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PO_1002918285133181716469869 | 1002918285133181716469869483200014307557397085488595758747545030399942290154202845294007926418375041455787470062396833013999036596796837347407472597332835 | 2025-04-16T17:59:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -27.788651 | [
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PO_1002976531188081135509584 | 10029765311880811355095841787151545669211308974896252646798205842170827383236951438316802598950587325807212689047834740692467419260882247920936834311846091 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.17894 | [
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] | [
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true,
true
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27,
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68
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PO_1002927311176464223985621 | 10029273111764642239856213717372906116852066908472168464406471281152734677153429390517573664189403837721006291568723354395555315138718857288158808097922468 | 2025-04-16T18:57:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.445695 | [
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[
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true,
true
] | CdLa5Tm2 | CdLa5Tm2 | A5B2C | [
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0.625,
0.25
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57,
57,
57,
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69,
69,
48
] | 8 | 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_1002973574167419043057810 | 10029735741674190430578103454668873852032300122429817744539501304753240649113116564871077301186262826688144862087154569452599556005715025818542116665704054 | 2025-04-16T21:17:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.310806 | [
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] | [
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true,
true
] | CePu2Th | CePu2Th | A2BC | [
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0.5,
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58,
90,
94,
94
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PO_1002945471372562869691217 | 10029454713725628696912177003270881096681943808068026862042186419680877886492887973451120454702498149662277269508266779238921162204371207914761908987623481 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.934859 | [
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true,
true
] | NdTb2Y4 | NdTb2Y4 | A4B2C | [
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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_1002908187835079174839326 | 1002908187835079174839326097994703614134359372315863477460070559309688872842965886937519638811091134483790623221726434408775639679825706888311455529988701 | 2025-04-16T18:35:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -9.917726 | [
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true,
true
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0.5,
0.25
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20,
19,
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44
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1,
1,
1
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PO_1002995259586378831596371 | 10029952595863788315963712762037141001708289233490103324185337091379851992109280188098447381953404269736463101961252730211729301373946488107323890237015464 | 2025-04-16T18:49:39 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.238721 | [
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PO_1002997053008981660361052 | 10029970530089816603610522808497855421016843249406462166672216293606275197213277828329587657888105065646735373469169207517111409943057833044950645710611911 | 2025-04-16T18:56:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -138.551634 | [
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true,
true
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1,
1,
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"sAlex__agm004785106_2_21__id_71622"
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PO_1002977180633930892073034 | 1002977180633930892073034800898790825739886774070400897027205951855854399727510696474586965252867229094418034180604262784784465026627186480371671082260115 | 2025-04-16T18:52:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -54.637816 | [
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[
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] | false | null | null | null | null | null | 0.003877 | 0.002827 | null | CO_6926948914398149225720635 | 6926948914398149225720635847165758566673081843458046457204497067680543179768252648730153827929017853454756326412281343736187428043520600290299341074395544 | 11066462388980019633190396482276039420318370474990944229576836070879014377272631829148784440222777343530568650794451699667125356053425772258207958530635298 | [
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true
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17
] | 12 | 4 | 3 | [
1,
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PO_1002900953941801603564081 | 10029009539418016035640818443639098225718240815671503375220516826632598571775855452971921399470078437434583147948061543030910478398333322480419220467846388 | 2025-04-16T18:14:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.047906 | [
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[
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] | [
true,
true,
true
] | CCoSm | CCoSm | ABC | [
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0.3333333333333333,
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27,
62
] | 3 | 3 | 3 | [
1,
1,
1
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"sAlex__agm001268460_0_0__id_343752"
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PO_1002986641633520550003718 | 10029866416335205500037182446512423242934138197969116001425948438542357632116669812368734126398754573871837608544835946467886370590609092869651091601444577 | 2025-04-16T18:08:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.599056 | [
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_1119868135295422879235816 | 11198681352954228792358165854468190496451182169372041005643553033711836165524263814126961825040512412994852321726556100601750200282472776875445036467691612 | 8572718055834106405165824220785155552616080829126380580743084533912084102472986962816246925269698849007423987246434491782952116957637995161804761429179120 | [
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[
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] | [
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true,
true
] | AcCdLaSm | AcCdLaSm | ABCD | [
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0.25,
0.25,
0.25,
0.25
] | [
89,
48,
62,
57
] | 4 | 4 | 3 | [
1,
1,
1
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1002990013008286794533624 | 10029900130082867945336249712344836175292330717632553504661286391747318694528371019735167301125816334630587023879350971847491432030445401177183564384180999 | 2025-04-17T18:16:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -96.454302 | [
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[
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[
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] | false | null | null | null | null | null | 0.004036 | 0.002321 | null | CO_1283682330923550444650827 | 12836823309235504446508277902885287121082463169107460094455154854504965583328867260557296418213712612957056318475635192787477412995033367922978378886154314 | 6025578686988577328900095098258542387176377944226216305072689444793156840557913764461080409729467252407673881464789306621344849296597678882778488709460608 | [
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[
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... | [
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true,
true
] | H10Ir4Pr4 | H5Ir2Pr2 | A5B2C2 | [
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] | 18 | 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_1002959393819083613044130 | 10029593938190836130441303032324982980346274888320108279916350478739286637777112485477789251250164494891874530514485438113835961859432753398633050733919150 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -26.492437 | [
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[
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] | false | null | null | null | null | null | 0.278896 | 0.14996 | null | CO_3815658742182650078672646 | 3815658742182650078672646553812219404936461910239739466034581579670128895108329560779728409914012378290011247155997392187112161666117300620630283551402947 | 5648422571663498309479676832222768549989372103882516658131098920158108279107578380845266827290000078264157349712243778202532268187420200264893015119633581 | [
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[
5.4727041... | [
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true,
true
] | Cs2I5Rb3 | Cs2I5Rb3 | A5B3C2 | [
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0.5,
0.3
] | [
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55,
37,
37,
37,
53,
53,
53,
53,
53
] | 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_1002935100314424417395789 | 10029351003144244173957898859740513996985312024816884803953518006940511179209571636198724790327441875854733026342626239072858857202012503107818981418934370 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -33.413622 | [
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PO_1002999490048057790968184 | 10029994900480577909681840078961071752405594493244248644595334712344162893166070029056796056162323670856024326932918545475294403743411176313627255281120896 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.116555 | [
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PO_1002929099365776469196139 | 10029290993657764691961397587665884701031245086117756190168989557487617890831801898272456392182304231170356247482902547738415988520471106512834499280437294 | 2025-04-16T16:05:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.731627 | [
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PO_1002916368821824554974718 | 10029163688218245549747181732254071717979078432821132519364715788986598787692034705448099653595018366222366871090055709635783038394979196900650050634251990 | 2025-04-16T16:07:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.525511 | [
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PO_1002946330667529371751297 | 10029463306675293717512977049307639020439739688097330552891152738885268970019258722337199099940733749578632756523555536539396579642415619505060830416061285 | 2025-04-16T16:03:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.656012 | [
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PO_1003037704707875055613415 | 10030377047078750556134153103437193522772353856401917816409748748276948752928637591729517169929923811604978323593050367001125968083633447663948065328992587 | 2025-04-16T18:57:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.743739 | [
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PO_1003070985681156088417721 | 10030709856811560884177211468051926160004781730713620831438898266743424130155512198177118782762685341405211877767043938824266702792697505421527402787669016 | 2025-04-16T21:23:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.036535 | [
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PO_1003051108542745163385728 | 10030511085427451633857289562495878093412071022947607242425389800887461523737822089081387380857108061655672481765919666484712645967505233639504890507430180 | 2025-04-17T18:06:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -51.126341 | [
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PO_1003019750473184320609129 | 1003019750473184320609129812052909979025751398398302576794234064526628265747700430026354035871768504396052704893018006963017135130334740853211052674208630 | 2025-04-16T21:27:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -46.280731 | [
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PO_1003061207479838160217587 | 10030612074798381602175875359857487876177283795736767607556129819754025557928394155251150851786148072597128231194248565595059725033816154963301037521291612 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.156581 | [
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PO_1003015577646323928225040 | 10030155776463239282250403258115676722773478063260534347345024449422327911639594176591579920400718981427610239157992354117614862863686746666454179309822242 | 2025-04-16T21:57:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -118.103765 | [
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PO_1003091657060880707559750 | 10030916570608807075597507387503718998950206257896886081457837544517265045100870117789104982911587002538800397056878523100150826306293713767575538361619082 | 2025-04-17T18:37:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.218589 | [
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82
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PO_1003077127944830865245663 | 10030771279448308652456638471721105933429772262635231438154172463647451277326727202106120861069731444238396952935943914151730872932391466801504223551317735 | 2025-04-16T16:29:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -79.968195 | [
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PO_1003017846791617870071715 | 10030178467916178700717157236750683705267070042114407618593022394502310503781940452771064454613379908046283729865205377789839909828520330754427484646154589 | 2025-04-16T18:41:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.167237 | [
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PO_1003085277550509064842042 | 10030852775505090648420420371508664238412636682203068754271722837970687421395423464683821280051845377661761536731742157393460692400682029724069018554092381 | 2025-04-16T21:35:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.489835 | [
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... | [
true,
true,
true
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0.25,
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68,
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68,
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68,
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68,
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90,
90
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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_1003049139065482132252368 | 10030491390654821322523688222404373683214727834722251994907816726110700276108903924825342927233222079432756285833966525676313030807241465885768173286210145 | 2025-04-16T16:45:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -135.374947 | [
[
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[
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... | [
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true
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21,
21,
21,
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21,
6,
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] | 20 | 2 | 3 | [
1,
1,
1
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PO_1003004814935002801194940 | 10030048149350028011949403015088101731230809755359375241151952453337543840269546398646495855123178551223200047287667530977039071270377877074018376177984923 | 2025-04-16T21:09:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -68.190656 | [
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[
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[
... | [
true,
true,
true
] | Bi2Cl12Na2Rb4 | BiCl6NaRb2 | A6B2CD | [
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"Cl",
"Na",
"Rb"
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004931895_2_25__id_76524"
] | 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_1003088287066748395439583 | 10030882870667483954395839174676296206755565686618697369396189363176732123264142129210798227874610374553164437732405057226551613003896131436222221260715039 | 2025-04-16T18:44:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.228818 | [
[
0,
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[
0,
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0.92510002
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[
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 | 0.9251 | 0.46255 | null | CO_1310107963960956549286159 | 13101079639609565492861599299403130737588212557866653529157878580240790197278636694496688765428757381317386966139726869538254617488747696082834637995957028 | 13205349279776744434961948285139971119916006529530539474352134476362053232190944812901887975824573708375137423446548606837169593974304166225509653717287279 | [
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] | [
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1.560623565,
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3.14567728
],
[
1.560623565,
1.560623565,
0
]
] | [
true,
true,
true
] | PuTaV2 | PuTaV2 | A2BC | [
"Pu",
"Ta",
"V"
] | [
0.25,
0.25,
0.5
] | [
23,
23,
73,
94
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001146639_2_12__id_371123",
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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_1003062740134576584103054 | 10030627401345765841030540248622342076138363638629618674148524608339392968665553555371248767073014064632963823356779912965699271692742773095999428832064293 | 2025-04-17T17:35:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -87.621115 | [
[
0,
0,
0
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[
0,
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[
0,
0.125871,
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[
0,
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[
0,
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[... | [
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[
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[
0,
0.0016846338318507563,
0.017019441624597197
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] | false | null | null | null | null | null | 1.022564 | 0.324213 | null | CO_1249867565951482759188153 | 1249867565951482759188153614680787634089304337046954491955226493546121702715910424022254508762961335708660069576475488132805413457700282333639495822052873 | 11742634850511807747415528013691677116964284304004502198035298651672015348206031587784216969633025065549420601296043086288967752515603451146145999039846283 | [
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4.021434,
0,
0
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[
0,
3.977691,
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[
0,
1.405346,
23.157303
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] | [
[
2.010717,
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[
2.010717,
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6.167893270096
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[
2.010717,
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16.398356729904
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[
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20.000901097337998
],
[
0,
0.380667321356,
2.565348902662
],
[
0,
2.762354057... | [
true,
true,
true
] | Rh7Sb2Th3 | Rh7Sb2Th3 | A7B3C2 | [
"Rh",
"Sb",
"Th"
] | [
0.5833333333333334,
0.16666666666666666,
0.25
] | [
90,
90,
90,
51,
51,
45,
45,
45,
45,
45,
45,
45
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005632462_2_227__id_206252",
"alexandria_3d__file_alex_go_aad_010__id_agm005632462__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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