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PO_1001547592077896843652219 | 10015475920778968436522190685663207136249471410644715198740419247548928123118715384153493002761704475665553116050937904959397926918578720748519919212284832 | 2025-04-16T21:52:07 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -10.84951 | [
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PO_4906316792832244933715893 | 4906316792832244933715893268654665176860345587405759778630453182135805344576617403212974023694798852834214757465686814564188024448559696243375687311868291 | 2025-04-16T21:22:14 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -38.908008 | [
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PO_4908885069457449812224636 | 4908885069457449812224636404489869085820298568684892644552290733649848872320632149268592529399230877732778343780628889135494612840878578859163733617561844 | 2025-04-16T21:52:07 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -37.267905 | [
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true
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0.000261208078262749,
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... | 96 | 1 | 3 | [
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PO_1006568192127245443506302 | 10065681921272454435063029327290090960703396014075429619881156677902108817666884811713631769707076411708597211658025081076087879404237262872884652377530095 | 2025-04-16T15:45:10 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -17.510449 | [
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78
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PO_1009786681401160893350831 | 1009786681401160893350831832076484457016081349429054431370995481204297621928170336842503644696828377136182862065403024593373856523211484844450844879090024 | 2025-04-16T17:44:43 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -914.418891 | [
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PO_1008349352505251530519914 | 10083493525052515305199147680589084814776982048042790227845276871688383761485741111765968847761874846248787498846122498611910190684917049460814825462210225 | 2025-04-16T16:26:57 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -677.151522 | [
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PO_1008470855588842153206204 | 10084708555888421532062048422038220254015965364942068017833377811635393086956122755826898270616295240182478382593473198446663750261022834456618690098665233 | 2025-04-16T21:43:16 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -20.424567 | [
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0.0003520518056184712
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0.05913504995673835,
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0.3333333333333333,
0.3333333333333333
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29
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PO_4438563482632162687516677 | 443856348263216268751667749855334052688524627098588871070225685002243242284917312071339945219586819061928036748334858273647747612466045201812730011653697 | 2025-04-16T15:23:12 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -236.719023 | [
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[
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0.00014647513307333514,
0.02328321817036241
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] | true | null | null | null | null | null | 4.348534 | 1.642212 | null | CO_4792240693733032047746981 | 4792240693733032047746981480344731759265646692230504487336502065731063447972892895197082619491098914617143856596240242090660856877678820519989243680955864 | 2794700001559280884823496839768871585731970231976591741400004287351666624827086173200654696772426048956597858171499939976355101383003269997203913219991392 | [
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6.37492
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[
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3.106... | [
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true
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40
] | 36 | 4 | 3 | [
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PO_4437257957088241777866966 | 4437257957088241777866966474468948907050581559220907287376265746465506499381177556418795728870417792048030487549940183303986800457157364915226080507649883 | 2025-04-16T16:54:00 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -612.026139 | [
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[
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13.18987046
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[
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1.6196230... | [
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true,
true
] | Au36Cu36Ni36Pd36 | AuCuNiPd | ABCD | [
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PO_4977669273615155328551042 | 4977669273615155328551042495032453541397857958432358418355032521813061392486847212214241102602904737181653524510299050169237036668712953456990603444270788 | 2025-04-16T18:07:29 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -743.30799 | [
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[
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22,
22,
22,
22,
22,
... | 96 | 1 | 3 | [
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1
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PO_4996395213152244953308173 | 4996395213152244953308173612959187204441499409779760693389662692249456482921804077080684196562238997821895571225083997899774711863420052404777856584140560 | 2025-04-16T18:45:26 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -40.36506 | [
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] | true | null | null | null | null | null | 0.636508 | 0.218387 | null | CO_7514627654994012489572730 | 7514627654994012489572730138073545439660433342088673405106774506460585916995556905628148942257967666394998760659967148052766913568758290832847097139962192 | 11042455845143050220297028168991338405230733204474690634575186164473971557964359844598656512837974108343712550611659281070252526068327535884396187386306904 | [
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[
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[
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PO_4997003810205710410195094 | 4997003810205710410195094439543679011239404714446158969501656130235354439030001322880525795013423734998720366023899243006241361626479383196693164338285269 | 2025-04-16T20:19:21 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -702.762259 | [
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[
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] | true | null | null | null | null | null | 1.864775 | 0.681765 | null | CO_1005624930689580511055764 | 10056249306895805110557642926284866019515953616308738888446305727149371149110183525463376128333936567610929918207715858442787144625615214572802451710397543 | 3621886439895668242368068305495588061966738930404636739158691803498196953762816007187840451868150153184042121748639892215573412680669157872783170144570136 | [
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18.23487141
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[
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true
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29,
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29,
29,
29,
29,
29,
46,
46,
46,
46,
46,
... | 144 | 3 | 3 | [
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PO_1007314724284978077708748 | 10073147242849780777087485291136467221613097453142978516381770385632302572259548130095957274271264435071409777200862234444515641457114093091660958878074467 | 2025-04-16T21:28:46 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -10.217104 | [
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0.00010947959735136081,
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] | true | null | null | null | null | null | 0 | 0 | null | CO_1144551226390048896364832 | 11445512263900488963648323260481633106098365763929648635162936215284306253566489402995001837899945443364437342308682462410431076539102750392829411419414881 | 11445512263900488963648323260481633106098365763929648635162936215284306253566489402995001837899945443364437342308682462410431076539102750392829411419414881 | [
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0.9526028037071228,
2.527040958404541
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0
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42
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1
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PO_1007746821537084353806701 | 10077468215370843538067012250197372871634462594707995461893769900301686534579344668347375018154484573407112293856626224468478298550434289994259934169904136 | 2025-04-16T16:04:42 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -171.476578 | [
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[
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1.381769
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[
0.... | [
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[
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0.0029292187040209747
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] | true | null | null | null | null | null | 3.359855 | 1.485228 | null | CO_7032335714289568544346884 | 7032335714289568544346884385076914129640805395150803344692298730250142358578368647754621090783684334143108094649047422535770558417739643965198131137892637 | 1506053256883930076972023807130270182159961947498836985305406550506575939040238123162922241442793247270352389338443153622150661681142135257236024818097756 | [
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0
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[
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4.75455,
1.5963... | [
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true
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42,
42,
42,
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42,
42,
42,
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73,
73,
73,
73
] | 16 | 3 | 3 | [
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1,
1
] | [
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PO_1007717393413013284538439 | 10077173934130132845384399628670682193228062622762752167439109494514744121974005973803848424513420947908944364084770050557748084536749705404961900365478216 | 2025-04-16T15:44:09 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -17.947453 | [
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0
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[
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0
],
[
0,
0,
0.0003049275559770699
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] | true | null | null | null | null | null | 0.090883 | 0.050728 | null | CO_1412602215881349999320364 | 1412602215881349999320364966129896088941625241293416618938546804441232837072610350692892695161121362374396543362469323404831081018485638324667243989236098 | 5939523293832889669899676449355330217706919896736585530064617055685066596629042923307997146568142603644842407257155883205448821113994016822432956338750797 | [
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5.108434215283177,
0
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[
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] | [
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0.8617530448053035,
0
],
[
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3.31058068729017... | [
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true,
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] | CuMg6Ni | CuMg6Ni | A6BC | [
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0.75,
0.125
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12,
12,
12,
12,
12,
12,
29,
28
] | 8 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/2225/MD_5823992481922259372942225.json | null | null | null | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Def... |
PO_1008030921343502986132891 | 10080309213435029861328915834495716011903077634689630372272708836904883900010438931089805077822020710896233245570200059848868524711205953127140902331482089 | 2025-04-16T21:13:01 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -17.331175 | [
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0
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[
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0
]
] | [
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29,
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0.0017670933311318773,
0.18910317162869475
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[
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4.5555694,
4.61921524
],
[
12.37888235,
3.3497159... | [
true,
true,
true
] | Cu86Ti29Zr29 | Cu86Ti29Zr29 | A86B29C29 | [
"Cu",
"Ti",
"Zr"
] | [
0.5972222222222222,
0.2013888888888889,
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... | 144 | 3 | 3 | [
1,
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1
] | [
"unep_v1__testset_Fig-S11-Cu60Zr20Ti20_heating__index_32"
] | null | data/MD/9492/MD_8681479008172192160479492.json | null | null | null | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Def... |
PO_4490852839435328128490395 | 44908528394353281284903952892441515040845143630328426337628403050724438120108986880754082729878887918469506450308221831733142743407287256471740009473567 | 2025-04-16T16:22:12 | DS_jyklsju4h580_0 | 1 | VASP | DFT-PBE | -719.278758 | [
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[
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[
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-0.0... | [
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[
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],
[
0.0017546081933651793,
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] | true | null | null | null | null | null | 1.162048 | 0.543432 | null | CO_9118838826051166475742689 | 9118838826051166475742689498664637348725391904541815400646426873691142669919326295333503934210512619190225875091303719783329490711768241064704287861140408 | 10164460345540648483806302095970949269889829960121658291695715170009441295334472125179305207392829747982301747463174446856711256740353620795289434388495520 | [
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[
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[
10.59401921,
9.71871898,
10.39378889
],
[
2.39100254,
5.658378... | [
true,
true,
true
] | Ag9Al9Cu55Zr55 | Ag9Al9Cu55Zr55 | A55B55C9D9 | [
"Ag",
"Al",
"Cu",
"Zr"
] | [
0.0703125,
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... | 128 | 4 | 3 | [
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1,
1
] | [
"unep_v1__testset_Fig-S13-Cu43Zr43Al7Ag7_stretching__index_12"
] | null | data/MD/9492/MD_8681479008172192160479492.json | null | null | null | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Def... |
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