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PO_1330017004662315871704805 | 1330017004662315871704805397928403807887728814773029077988149653286482504768608204567295927325111380436699492718912331100866143130819895955413352433786200 | 2025-04-16T21:43:16 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -36.367347 | [
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PO_1330004780554195220805070 | 13300047805541952208050708073137746907277693724671325189423701098662853026300301423185951663164728516664448951267326302790751611843754729687345329904075182 | 2025-04-16T18:26:36 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -44.427341 | [
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PO_1330086189592208956750784 | 13300861895922089567507849512940502811973072057143632329387112687947813342350465984454492432818816834407472985214797774691183276791923529363206960712716481 | 2025-04-16T18:26:34 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -10.018439 | [
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PO_1330029734891770803295167 | 13300297348917708032951672484942951571545263227354466529396987843370299887108446357346615174118469866881184502097280434000663391365816004232230483818243861 | 2025-04-16T18:14:52 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -60.407529 | [
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PO_1330018852938043837250506 | 1330018852938043837250506928013766493136535587597666784520626080669496873221589172895300751116133075655987860843363245196211568924052782000398486318813106 | 2025-04-16T18:29:47 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -48.559294 | [
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PO_1330033618103377206198498 | 13300336181033772061984987305696971972495804403726371718952131076245705347613825227245815022348832392629248974535579436410016925470767807405363224779474546 | 2025-04-16T18:27:12 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -43.57105 | [
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PO_1330080241722591324093034 | 133008024172259132409303489207261840493951542042244346109201837367232972233851540052109184224462241949454533234626710271107953098392163651578204117853424 | 2025-04-16T18:22:11 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -95.373514 | [
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PO_1330024958112703639588003 | 13300249581127036395880034567929159752378172755968872428105217915983515953193654105942512105008910930270199353791974452791115344688522142549605478075460776 | 2025-04-16T18:22:11 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -85.102868 | [
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PO_1330070045359697237159284 | 13300700453596972371592842526418571603049370093239042924914426307617061207249122586496151801165898982214695913520091527009927638664175432833474093732338331 | 2025-04-16T17:20:39 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -65.329633 | [
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PO_1330066419036059257962093 | 13300664190360592579620933051381170474214956263128822807770578252032718870261338934621866725965830993497642226866901139434414899987041843637580555107613606 | 2025-04-16T20:10:30 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -78.076578 | [
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PO_1330001394579516273814711 | 13300013945795162738147112684034935336478131198138700869029105339197133010443481541183715984215146933652056391695686925644829579996030324648744131017188841 | 2025-04-16T17:12:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -11.568954 | [
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PO_1330043286646166618190045 | 13300432866461666181900459105027756066218451805497080497901788630332049581676970319348092013223750880400253109047449975382653698437511924127960956711236609 | 2025-04-16T15:43:48 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -57.937439 | [
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PO_1330059241031485143608070 | 13300592410314851436080703747584667116716601025072189508338894771458788371046616640209022090817040921890297841257983870462093462387621348991487998998965367 | 2025-04-16T15:42:27 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -14.345039 | [
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PO_1330004261215007330570291 | 13300042612150073305702913113132103254639751230576418285874190563841814420855761548537288625647929023499053047952785756731189383306373926351280234608987906 | 2025-04-16T18:58:19 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -46.642611 | [
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PO_1330061248196367004615613 | 13300612481963670046156134695999348747297420591478767674857161392186640106422837911208404452745197262442088377855617570203198562088710392351135468014425332 | 2025-04-16T19:57:19 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -8.114532 | [
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PO_1330058489179787711878864 | 13300584891797877118788642283088884505108804722737176664296753463361524352529126565178627812764574349243779762195757778381171814931635904859931078174250633 | 2025-04-16T21:12:08 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -22.327266 | [
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PO_1330036433249500316341938 | 13300364332495003163419386035156093292133663515838997832731006714362405941252605805669443828963392682471166578144578877518149730596800380439355467286062387 | 2025-04-16T19:57:28 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -5.052067 | [
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1.7729132610188278,
1.0087861261307856,
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[
1.740309422846221,
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[
3.577791147641582,
2.0403342353739973,
4.746054848266763
]
] | [
true,
true,
true
] | Cd2HgPb | Cd2HgPb | A2BC | [
"Cd",
"Hg",
"Pb"
] | [
0.5,
0.25,
0.25
] | [
48,
48,
80,
82
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005109648_ABC2_900_spg160_0_aimd-from-PBE-1000-npt_802nac_8__id_14228110"
] | 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_1330049759759444616558297 | 13300497597594446165582975107010338910159121586002336167470523286952379212683000133192333989868374049587131387643767428835804033102099946224035649719379977 | 2025-04-16T19:49:39 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -36.554026 | [
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[
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] | false | null | null | null | null | null | 0.589454 | 0.369541 | null | CO_5785691359394152750566379 | 5785691359394152750566379919060884765248585326881894501302637190495199039641905878368216784123520570665894974900353341854839232560345584553720833678539244 | 10197654075702024804452600235136944593137577494557835578291486931140278802438486797657339195954223579368227779880883044600527310825751576627397887185011571 | [
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[
0,
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0
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[
0,
0,
4.50238547
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] | [
[
2.6381864756777973,
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[
0.048850702500320996,
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[
1.3009195187074691,
2.235916634989776,
0.026384023878054698
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[
1.4777432966933224,
4.455704747095849,
2.2678034307383257
]... | [
true,
true,
true
] | CoOs2Ru | CoOs2Ru | A2BC | [
"Co",
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] | [
0.25,
0.5,
0.25
] | [
27,
76,
76,
44
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003878901_ABC2_1_spg123_0_aimd-from-PBE-1000-npt_yvfy8v_11__id_7682949"
] | 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_1330091622556689069668361 | 13300916225566890696683611530637109176104680386484295349446634279566812383625747650847010536597865965760823381222747825867588765976522027040640002648435779 | 2025-04-16T19:01:02 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.281649 | [
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[
0.14267175,
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[
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[
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0.011617219367928503
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] | false | null | null | null | null | null | 1.598003 | 0.882005 | null | CO_7700990635051027152756944 | 7700990635051027152756944357753484142419750394041085531862916008872879400929407027034249664644862086161891717958784028888519563954849065975525458380097130 | 9351238145331824057853405626868651860956611517426788966414144736298144465476191160960474195897422819982369888367408458397608140935259617187156249852478705 | [
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2.42112296,
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0
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[
2.42112296,
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3.95367724
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] | [
[
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[
2.5484897165727807,
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2.264986531391668
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[
7.232394993959357,
1.440241847013516,
3.9188990739892917
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] | [
true,
true,
true
] | GaIrMgPm | GaIrMgPm | ABCD | [
"Ga",
"Ir",
"Mg",
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] | [
0.25,
0.25,
0.25,
0.25
] | [
61,
12,
31,
77
] | 4 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm001361727_ABCD_1_spg216_0_aimd-from-PBE-1000-npt_gmlfcz_29__id_11857481"
] | 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_1330046312831811425121750 | 13300463128318114251217503760091786386512273279078295570921353007574899060060988230752145525753987756425301710361292818958052953809357718826715518013638045 | 2025-04-16T19:03:49 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.138709 | [
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[
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[
0.04961461,
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0.006655670827149796,
0.0006482604611228141,
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] | false | null | null | null | null | null | 0.752471 | 0.592313 | null | CO_1014208627290938948307430 | 10142086272909389483074302947654585600239638002517608857410668197749470506021657760802928438500302749728235012655415632343093126535523576794520803538253421 | 5705917018786870796526440802434362492828863539791368362199669846776376027441989758052539609566944674817788420211230740031800943969567561440755872370964700 | [
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[
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[
5.67787758219933,
0.1566879850638678,
0.08237531753575549
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] | [
true,
true,
true
] | Ca2EuSb | Ca2EuSb | A2BC | [
"Ca",
"Eu",
"Sb"
] | [
0.5,
0.25,
0.25
] | [
20,
20,
63,
51
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm001966191_ABC2_3_spg225_0_aimd-from-PBE-1000-npt_imzrbz_34__id_21052863"
] | 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_1330030375878381865588412 | 13300303758783818655884120121318981636158874659179079441997112078668811231637048550868042364960770021726199732755157236457901931634172800482436407404129519 | 2025-04-16T19:03:50 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -10.461891 | [
[
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[
0.18942757,
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0.62756884
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[
0.52104532,
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0.05023577
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0.002818016728858263,
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] | false | null | null | null | null | null | 1.140475 | 0.842363 | null | CO_1642737797548881524514815 | 164273779754888152451481540236670286268535726267651085102620024708829003998752015837863260274484949882213461961130703805034905969342203262240927223942631 | 10418085122861629491196392885513397629987932655355654879711878945121737487726149146374148412623912525767971740357780162180291365942543816743156045457626012 | [
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[
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0
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[
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6.02111779
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] | [
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[
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3.633036563024074
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[
1.6292978788344823,
1.8560857103276165,
2.087009140669071
]
] | [
true,
true,
true
] | LuTmZn | LuTmZn | ABC | [
"Lu",
"Tm",
"Zn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
69,
71,
30
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm001837635_ABC_4_spg107_0_aimd-from-PBE-1000-npt_h4jz3y_40__id_20689798"
] | 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_1330058694326615397446547 | 13300586943266153974465476861133340702214761121830124426954492513563165831436254038009289275694663803898360354012783884597863850244721604381090781601718005 | 2025-04-16T17:10:51 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -97.978846 | [
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[
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[
0.5120141,
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[
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0.74180109... | [
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] | false | null | null | null | null | null | 1.007605 | 0.781392 | null | CO_1249224313269589066288351 | 12492243132695890662883513324168261086473223757432028499750256141020293481427116463918907525045890973054171924581568942066287679924332825325916281398561217 | 12045651124632118291407170414616410081836783869079467006680560521037317945884242293118422057910585497496107590868104571908388410483806007845977495914777493 | [
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[
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] | [
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[
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0.0070350858858266
],... | [
true,
true,
true
] | Nb4Os4Sc2 | Nb2Os2Sc | A2B2C | [
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] | [
0.4,
0.4,
0.2
] | [
21,
21,
41,
41,
41,
41,
76,
76,
76,
76
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm003015530_AB2C2_10_spg127_0_aimd-from-PBE-1000-npt_0hifju_12__id_3696741"
] | 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_1330036197455567701148178 | 13300361974555677011481780188812617401647127509274351347698936472809893295691331667359100998898058206601081535933094817732822371154518389234307369217805293 | 2025-04-16T19:57:28 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -34.949581 | [
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[
0.49916178,
0.0914638,
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],
[
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-0.16... | [
[
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[
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[
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]
] | false | null | null | null | null | null | 0.512632 | 0.302123 | null | CO_6624303010568385515262861 | 6624303010568385515262861152624764099803261814981823448763687307024713601197701689700017108588256954880159357070415942250618435589577067049236988416765023 | 12288876021143372251898151086518205635367640972344289997019708295875577606363806186641446975157140946344930982213734500650641381674852846118678498734886507 | [
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[
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[
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] | [
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[
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[
... | [
true,
true,
true
] | AgAu2Cl6Cs3 | AgAu2Cl6Cs3 | A6B3C2D | [
"Ag",
"Au",
"Cl",
"Cs"
] | [
0.08333333333333333,
0.16666666666666666,
0.5,
0.25
] | [
55,
55,
55,
47,
79,
79,
17,
17,
17,
17,
17,
17
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm004666636_AB2C3D6_170_spg164_0_aimd-from-PBE-1000-npt_jy3hdo_6__id_11922367"
] | 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_1330008549583395249981515 | 13300085495833952499815159406919422956094611036381087915312241032795521555922155930285080713379356797107499954777359498153570629471648079370488281685888238 | 2025-04-16T19:07:41 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -92.9685 | [
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[
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[
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0.61514986
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[
1.11018988,
-0.78560... | [
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[
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]
] | false | null | null | null | null | null | 1.722815 | 1.061445 | null | CO_9750108007069453384169145 | 9750108007069453384169145254408717749150575994170926254890188100714839413771072431440663019349486149246000833038427429761635956078791186504723442452076594 | 10342593447693599624875314370675035501593792786203797551136562770288329803881554333795247338435499339237807328863303318320793208693086432528925496554123004 | [
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],
[
0,
5.53370627,
0
],
[
0,
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]
] | [
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[
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],
[
0.0232154136359162,
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5.135227741657396
]... | [
true,
true,
true
] | Ac2B6Ir2Os2 | AcB3IrOs | A3BCD | [
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"B",
"Ir",
"Os"
] | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [
89,
89,
5,
5,
5,
5,
5,
5,
77,
77,
76,
76
] | 12 | 4 | 3 | [
1,
1,
1
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PO_1330041057469145649913847 | 1330041057469145649913847535865753463010891128788515062139185160759429324019218082357159925794276973523291872109736005748823337494944046119979167003567081 | 2025-04-16T19:57:28 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -33.86771 | [
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PO_1330066499050867642940653 | 13300664990508676429406532524100471887370926978688483263556847661714239609881866035923974499946695772057396272150551437896208670341774625272818201614449493 | 2025-04-16T19:56:42 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -15.943514 | [
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PO_1330065781499325116785190 | 13300657814993251167851902007632893297075557819699904722194918047121000439304871364788898906982503542655622330041241043912273360493956389003418377898707631 | 2025-04-16T20:04:51 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -37.673274 | [
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PO_1330062222186157621796009 | 13300622221861576217960099982903134458403809251633656234181955438888236750391871802579238206152535231495539674754575127503384516066902153629841573880204895 | 2025-04-16T21:17:28 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -53.52434 | [
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PO_1330001758072907987041079 | 13300017580729079870410798480363885817457755293654402619245336341191352800328274005512433985423339734503777771233360404734658553201864754016291484149303071 | 2025-04-16T19:05:33 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -26.425654 | [
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[... | [
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PO_1330035752316407311683808 | 13300357523164073116838089868766774351746681962021481016732258705497842211071934383058435049427773229820955169733444062623535026529321127408225833517494836 | 2025-04-16T20:03:53 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -13.447209 | [
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PO_1330059540960033609902068 | 13300595409600336099020686533391547844482027366079091698099896797289015572724902959183995839630313300330944922403216482206308607859594765544946098146563003 | 2025-04-16T17:58:31 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -37.77765 | [
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77,
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34
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PO_1330044422861801763629837 | 1330044422861801763629837056788299140542027101822901701402525252705676604133108855684972200427404370355898614593736868067372964261629267290980960523174577 | 2025-04-16T15:44:34 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -50.113122 | [
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PO_1330063472057167516512535 | 13300634720571675165125354280631423596583697169104574208716112102013071257260481247738853776126819990734364149916189144290526547462879223935932317100889115 | 2025-04-16T17:05:19 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -19.820815 | [
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true
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31,
31,
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77,
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PO_1330086549569166027082448 | 13300865495691660270824488086959896718899089358612679943471963874093497736836089718811801401520616599493196288790820327423781931776422632210198697748351953 | 2025-04-16T16:57:33 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -44.396191 | [
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[
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... | [
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52
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1
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PO_1330052252674277502074364 | 13300522526742775020743648837041318025395941930083327383017916416980683914042226512227397478580145292048530317760175387441825111583659548347617289112375799 | 2025-04-16T18:54:19 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -45.047425 | [
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[
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... | [
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true,
true
] | Er7Pr2Tm | Er7Pr2Tm | A7B2C | [
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0.2,
0.1
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59,
59,
68,
68,
68,
68,
68,
68,
68,
69
] | 10 | 3 | 3 | [
1,
1,
1
] | [
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PO_1330014944961329523033231 | 13300149449613295230332314335113803381822285024662342863068994833091328508012475445778185394813398110001301207570640828616747325095092870711143999771058093 | 2025-04-16T18:47:29 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -28.448696 | [
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[
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[
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] | false | null | null | null | null | null | 1.857996 | 0.688745 | null | CO_4577598894205623378181960 | 4577598894205623378181960235142128387600773854473033065579292749434271654105191735386810550500956344995192663575911255575706362576701051719475391031519267 | 7300457918906413895885181189849954058072764483122038300478958388664722819455575939241452439274193015005538664523207891553327729592493840352109444946599461 | [
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[
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]... | [
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true,
true
] | Mg6Na2Sn4 | Mg3NaSn2 | A3B2C | [
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0.5,
0.16666666666666666,
0.3333333333333333
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11,
11,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50
] | 12 | 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_1330052736057262927630700 | 13300527360572629276307006248598234051792646697168890411664348395851132686079607025916982649909951423732786211195610604142342568232833717655860523724456694 | 2025-04-16T15:45:17 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -23.843513 | [
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[
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] | false | null | null | null | null | null | 0.517894 | 0.322209 | null | CO_1360299247648450140046845 | 1360299247648450140046845197155301640189953585887639847138047777121027335033497505987567907842371583716490654431290557638279415668847830060728114080885293 | 7886550229002464198829115109230420011505272868745112153207096046985501129951203147494100991304213537588952967000583594513130413132813554725025757527272776 | [
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[
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... | [
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true,
true
] | CoPb3Re | CoPb3Re | A3BC | [
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0.2,
0.6,
0.2
] | [
27,
75,
82,
82,
82
] | 5 | 3 | 3 | [
1,
1,
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PO_1330049447765344669071890 | 13300494477653446690718903073565204555590188522421891085093877853956248859636890832325773261741810183529035958744009385363463358618609202970484028423513485 | 2025-04-16T18:05:23 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -26.341682 | [
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PO_1330046362713692226653826 | 13300463627136922266538268185958161951473645816458395019628316589401580521692304005270810976352072194793660269436656094820411315684615297504741069703013207 | 2025-04-16T17:58:31 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -14.308754 | [
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PO_1330042203352532990206765 | 13300422033525329902067652225347509780034198878297171123922280303861819911910400767312257295463950592902234287279646872168595913254485365833084311826675728 | 2025-04-16T18:08:56 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -45.880065 | [
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PO_1330051323870495024520256 | 13300513238704950245202566382102553734480321610556204968227808707427809248967133077795887909360594895775445833242615957586886561974469020725118185776351836 | 2025-04-16T18:12:42 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -16.613151 | [
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PO_1330067657704518188842764 | 13300676577045181888427646175886747917374537181253627107396388444869318966302781850118194348686100657785683551340869045197579419294522086166291901208049182 | 2025-04-16T17:57:27 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -8.787145 | [
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PO_1330041524848088374075680 | 13300415248480883740756806878724552017385044509578999307686398409547790143053176197143228118853153587459623430928388287564598376532924094715311613937506559 | 2025-04-16T18:12:42 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -118.392269 | [
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PO_1330099325448405658032271 | 13300993254484056580322710636025633281058063561648314093893633367946001293264156348659980938249795034193609789115966809639672335111464805317388286706643341 | 2025-04-16T18:01:59 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -99.144396 | [
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PO_1330022827165780860019887 | 1330022827165780860019887599024088817755706310395793176642638858460504062645003575684930223645280672128737109222546744463533711022936883431973342344461625 | 2025-04-16T17:57:37 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -61.672035 | [
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PO_1330053302035585978465231 | 13300533020355859784652312179338844033668462420136255157550641405993343590349180047550718379289545208711252490112473845334916092912619610862249498551408062 | 2025-04-16T16:29:32 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -29.145963 | [
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PO_1330017915722820479887066 | 13300179157228204798870669943388493796939286968189634183510771613311474601826398823712848506478565314318412395984119064079008627800736778342399817762329404 | 2025-04-16T18:59:11 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -24.278062 | [
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PO_1330011447304417763527270 | 13300114473044177635272709278148907243226274720878574377163910197312251670219130406100430244995471164058346505513356400880054023124709934566056059724552087 | 2025-04-16T19:00:55 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -12.429435 | [
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PO_1330014002872486667900230 | 13300140028724866679002303843153437927028912085619836934767495492856272695924622650608376563660633899102547791454157052379269163272722101387507578855608290 | 2025-04-16T17:10:24 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -71.443352 | [
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PO_1330006672211443683751000 | 13300066722114436837510007330815892513262425163325131191466734561231430713463642055908486662909455679407283638409077459772141564745664423370093494944296330 | 2025-04-16T17:06:57 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -25.472811 | [
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PO_1330068240967850934583493 | 1330068240967850934583493621178143906365051998937997698156801947013881144473656845289392879824069417809121199490704684979660836789356476624347350297109388 | 2025-04-16T21:13:01 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -35.943624 | [
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PO_1330056264989301912016361 | 13300562649893019120163610881947138801451371807224955376048743915514881274857877371899231361184689009809326888690973488982146476095479403984084781498130072 | 2025-04-16T19:05:33 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -53.608058 | [
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PO_1330090118974682377331650 | 13300901189746823773316505961918824823569314538302606339695037672658161733124487905527676341171736343294621816650944744672676871510325602901774245039745212 | 2025-04-16T21:12:44 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -117.41685 | [
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PO_1330060013954879727249328 | 13300600139548797272493287815076870299651961473939481702677108992325831647986446303145324871559472603225653460241732447254348524713738617848692085607505851 | 2025-04-16T20:51:28 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -23.651652 | [
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PO_1330098599010531914333757 | 13300985990105319143337577573359501523166732477823286259633834966186830322368981058458484759862706204731969552427665365250172883761546635923899319731175310 | 2025-04-16T20:32:46 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -149.802888 | [
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[
0.02152447,
0.87771... | [
[
-0.004593880746009697,
0.0037972801225636264,
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],
[
0.0037972801225636264,
-0.007260440427717419,
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],
[
-0.0010681100652595416,
-0.0031559555446984584,
-0.01194401457465082
]
] | false | null | null | null | null | null | 1.162185 | 0.614628 | null | CO_1000899578193750363739949 | 10008995781937503637399495070108801259638803327953654841889464927886264954588104756986409528174962131003807969572503406219713141337296529038283276693382151 | 8885010872108072126501746326994663294475489516280534108431539206793636029197320949225216160098441862982408575643228730523131178591838323698219535392086250 | [
[
3.62365144,
0,
0
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[
0,
10.93109674,
0
],
[
0,
0,
10.93109674
]
] | [
[
0.089321014987708,
10.930627249395016,
0.16452579532018577
],
[
3.619904294518925,
5.575007016516956,
5.340470388662223
],
[
3.5644718852171833,
7.5339731264200855,
1.8952166095812528
],
[
3.482473871188057,
3.575626565057668,
9.176381452012793
],
[
... | [
true,
true,
true
] | Pa4Rh10Sm4Tb2 | Pa2Rh5Sm2Tb | A5B2C2D | [
"Pa",
"Rh",
"Sm",
"Tb"
] | [
0.2,
0.5,
0.2,
0.1
] | [
65,
65,
62,
62,
62,
62,
91,
91,
91,
91,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"OMat24__agm005144309_AB2C2D5_48_spg127_0_aimd-from-PBE-1000-npt_e3zqqf_46__id_14447924"
] | 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_1330035941955435129132908 | 13300359419554351291329087246184979785408311379130260598267371475460170684057214239174762192422055724639459187613949623326787452488493652627340071499392278 | 2025-04-16T17:32:02 | DS_jqrkc9e7cgmh_0 | 1 | VASP | PBE+U | -55.761027 | [
[
0.69072426,
0.34348599,
0.56390962
],
[
1.36290797,
-0.41152685,
-0.80781463
],
[
-0.14488867,
-0.02953901,
-0.65264124
],
[
0.07238458,
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0.80776962
],
[
0.5599002,
-0.12010929,
-0.69968633
],
[
-0.16408854,
-0.361... | [
[
-0.012841282991463811,
0.001676938731423037,
0.000018786599185906684
],
[
0.001676938731423037,
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0.0013202073307896818
],
[
0.000018786599185906684,
0.0013202073307896818,
-0.007256548940400068
]
] | false | null | null | null | null | null | 1.636899 | 0.859098 | null | CO_5764757295793290630485330 | 5764757295793290630485330871936217501129140788724705969364083457511392879545458094161739477482633337027371764290260861609893575594371426114527916388540836 | 9239666212280951312575122170197024977201076413672737631719774972667682630879867563294017604591754717763041038632587893755235744969713117100531718973029446 | [
[
4.70633905,
0,
0
],
[
0,
4.70633905,
0
],
[
0,
0,
18.90119718
]
] | [
[
4.593415150834301,
4.612884475406512,
4.528119548862606
],
[
4.562493326691038,
0.048154555208742504,
9.536733613692922
],
[
0.10452360165874551,
4.682093308989335,
14.356571026628128
],
[
4.6456311825164125,
0.068668969430397,
18.816554216812467
],
... | [
true,
true,
true
] | ErIn12Pr3 | ErIn12Pr3 | A12B3C | [
"Er",
"In",
"Pr"
] | [
0.0625,
0.75,
0.1875
] | [
59,
59,
59,
68,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm005924028_AB3C12_5_spg123_0_aimd-from-PBE-1000-npt_e594u5_23__id_17612337"
] | 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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