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PO_1039280865926375505511357 | 10392808659263755055113572395380941317066399108900353464812595786549266076097722717202740565176947350509501320776549691779499929237043183270360646462929361 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -49.733566 | [
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PO_4024621552800022713487312 | 4024621552800022713487312239145625479726383628494949120296517377636597663003795593183882526511539020501741407414914162412898873744739482346922923780664510 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -45.961563 | [
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PO_3030233135708705169953790 | 3030233135708705169953790247795128319601688577202938367982622630695540661499630335024725777532275418920744459319863128825296491507163575307223147958999118 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -62.670296 | [
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[
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true
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0.75
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22,
22,
22
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PO_3140186668515052975144446 | 3140186668515052975144446482770069335485844487888422545547600121162063608239417609955552113052575621547998157947874323834939208411547988565196089668656521 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -30.860865 | [
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true
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0.75
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27,
22,
22,
22
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PO_1018918390348103326983284 | 1018918390348103326983284701033455570524832803113309438993460649943829426861777169920126109671946832557991560157542403969152014883006036871828549749255278 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -85.62756 | [
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[
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[
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true,
true
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0.2,
0.3,
0.3
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5,
5,
7,
7,
7,
27,
27,
22,
22,
22
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1
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PO_3535727244346759816556945 | 3535727244346759816556945648696194932251002974082727103602980917116834523660898654862118128480199768323002513242863612824886607623381508665636840365075289 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -72.33792 | [
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[
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true,
true
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22
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PO_1060826096084383694097602 | 10608260960843836940976022559106929251385727753382583074493087945689264762578172947729081569411868557114265171830939665608598647679832211810829547384976584 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -52.278267 | [
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[
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[
1.5... | [
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true,
true
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0.375,
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27,
27,
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22
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PO_8844946219333916902497315 | 8844946219333916902497315650373735962031631305275424113003508774724803112276685239419243154261520069765077860575238619368198363570643663280839293293619672 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -65.68993 | [
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PO_5661777990723415744004196 | 5661777990723415744004196729312352957616602683402227254807268357567399071594452383305244782705656964094129215002237757607970684868424861449826600058727226 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -61.257874 | [
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true,
true
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"Co",
"Ti"
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0.625,
0.375
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27,
27,
27,
27,
27,
22,
22,
22
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1
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PO_1702042197446517784483048 | 1702042197446517784483048258608028565612759838974000340964881076447263645448117483009326732356227088564157715901503741124173844398992208627548476877758597 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -71.64717 | [
[
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[
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[
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[
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4.173466448842965... | [
true,
true,
true
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"C",
"Co",
"Ti"
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0.5,
0.125,
0.375
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6,
6,
6,
6,
27,
22,
22,
22
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1,
1
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PO_2235890060155426338933893 | 2235890060155426338933893772188133572741353003547126125031741460149589981479140813984672110161413887553054399347299036836887719303244110141046294240470580 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -76.10067 | [
[
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[
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[
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[
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[
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[
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[
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3.547... | [
true,
true,
true
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"Co",
"Ge",
"Ti"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
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32,
32,
32,
32,
27,
27,
27,
27,
22,
22,
22
] | 11 | 3 | 3 | [
1,
1,
1
] | [
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PO_1673153903065901997764199 | 1673153903065901997764199855520483205964830262852063107908909491014216862862471659958914710014269740650681149966456780268534173541268333898309636284934980 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -46.592545 | [
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[
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[
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[
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] | false | 0.094 | direct | -0.355369 | null | null | 0 | 0 | 0.181669 | CO_2568258420616851840488839 | 2568258420616851840488839205094906149135349738236891440361175135667122424244185236714670863364758397917121658317028992040305915715223598465623136568570417 | 6092055683929557894811412822896260657540393618054170741688054012636733342661450378122769810400494646562728190278345587688145486111359741546924180390748782 | [
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[
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0,
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[
2.01675932,
2... | [
true,
true,
true
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"Co",
"H",
"Ti"
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0.125,
0.5,
0.375
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1,
1,
1,
1,
27,
22,
22,
22
] | 8 | 3 | 3 | [
1,
1,
1
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PO_4047987749925006815628341 | 404798774992500681562834146704893063924042616080681095415160320978801202418448144948251428008797878923504897972650794362813854739586505225742434898367275 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -87.77052 | [
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[
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[
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[
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[
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[
0,
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0
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[
0,
0,
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] | false | 0.0467 | direct | -1.02843 | null | null | 0.028205 | 0.017115 | 0 | CO_3744335046200598529801803 | 3744335046200598529801803516406216052527686778814535993348516080764607890956908641323295786905507530287125444370599184920292293311435882806547474046479572 | 2473418053839288089874703622724661976960747988360726476984264480174854385118430042873645817415663561346386185323728590674452593674614665085341386577335479 | [
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[
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[
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[
1.4992170... | [
true,
true,
true
] | Co2N2Ti6 | CoNTi3 | A3BC | [
"Co",
"N",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
7,
7,
27,
27,
22,
22,
22,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
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PO_1983719259233739759546726 | 198371925923373975954672673016373388337877169519414876883317453479846376970652921585944761454376812871408496751077316005307903517378465596628601698860199 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -43.027645 | [
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[
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[
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[
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[
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[
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] | false | 0.1145 | direct | -0.856906 | null | null | 0 | 0 | 0.171524 | CO_5201155562162494146048951 | 5201155562162494146048951040551130759030113532999034986410385501447277854306198759077244097585759243848225709400395715555787452292881813777459890110004030 | 7949681487213651600455061910340484634638742402307850307876217583680920301713333015721672239347775286273854730327031759471251197689581654007639495080555531 | [
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[
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[
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[
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[
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0
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] | [
true,
true,
true
] | CoNTi3 | CoNTi3 | A3BC | [
"Co",
"N",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
7,
27,
22,
22,
22
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82915__id_agm002346698"
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PO_6663379237705281055302395 | 666337923770528105530239546548504884671711573419862350312823152987832866838959608222176431496617003333243363693559972079601013440060013345219039634546997 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -44.51373 | [
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[
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[
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[
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[
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0
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[
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] | false | 0.012 | direct | -0.360072 | null | null | 0.043609 | 0.016923 | 0.036122 | CO_9651677456679552547043947 | 9651677456679552547043947009263825414858141552398951107359813338917552933910973741413145488659879871081107335241259561350495397744039404702819195018515817 | 12600523487217326924348051952487880690857537932885423942236785702749771500639375762507459104191988349365694720545311919348855058562707916333436794529621956 | [
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[
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] | [
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[
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[
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] | [
true,
true,
true
] | CoNi2Ti3 | CoNi2Ti3 | A3B2C | [
"Co",
"Ni",
"Ti"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
28,
28,
27,
22,
22,
22
] | 6 | 3 | 3 | [
1,
1,
1
] | [
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PO_2527174943507855643100691 | 252717494350785564310069169064152184295285160168687120076207788675556595279270314322211156461126945981369279521116875104061472067029993314039496448149092 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -83.21489 | [
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[
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true,
true
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27,
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22,
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22
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PO_8422559232548094997280026 | 8422559232548094997280026525825431799471348795169929965871821952804038205422631418669278219228488384134706297162564242861594883667530242100840775958530165 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -56.823864 | [
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true,
true
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0.3333333333333333,
0.5
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76,
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22
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PO_3750934836749710261869537 | 3750934836749710261869537601692949062637047615234595141051487176963823356518671945347060056636211327073434518293011289158167264936782428778335926788920824 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -58.191505 | [
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[
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] | [
true,
true,
true
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"Ti"
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0.16666666666666666,
0.3333333333333333,
0.5
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75,
75,
27,
22,
22,
22
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PO_5797767444544544892095062 | 5797767444544544892095062164622399168866411699710151190959313096962723240846303310792371582025653174512002320742327336939981107159153238063003975882100028 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -71.45493 | [
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[
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[
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[
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] | false | 0.1698 | direct | -1.58996 | null | null | 0.010359 | 0.007268 | 0.005116 | CO_2881381360079095098591465 | 28813813600790950985914656325491819621027762015277111834026622396888413201217245777847847596333177601170821676815933115536223272620163597650373320596730 | 5928683723102826777525040680328513965006775157123019230528796334166748412917786945297659320403525821707999165157387042213561054437513036852538334188942334 | [
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[
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[
... | [
true,
true,
true
] | CoS6Ti3 | CoS6Ti3 | A6B3C | [
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"S",
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0.1,
0.6,
0.3
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16,
16,
16,
16,
16,
16,
27,
22,
22,
22
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1,
1,
1
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PO_1199832807682133633618069 | 11998328076821336336180696070017910544194620318074163192593315064036171067920686976385589739021105029187517827897330355024173175369421282060241161333664064 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -61.52342 | [
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[
5.11... | [
true,
true,
true
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0.1,
0.6,
0.3
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27,
34,
34,
34,
34,
34,
34,
22,
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22
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1
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PO_2674188184915645692635079 | 2674188184915645692635079066104221088968585299484246691867948633669371380522012631708389294142053321561368691925430950313538784061328005447745772783143064 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -32.82682 | [
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[
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[
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[
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] | [
true,
true,
true
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0.25,
0.75
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24,
22,
22,
22
] | 4 | 2 | 3 | [
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[
0,
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0.00460... | [
[
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[
0,
4.0480237,
0
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[
0,
0,
4.0480237
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] | false | 0.1035 | direct | 0.034817 | null | null | 0.015082 | 0.007648 | 0.152942 | CO_5111511331247981740968078 | 51115113312479817409680784197739949981486531082512965547932523108538720528102626776149608773228228462538688922931498573729609347569389338463416195555194 | 6416664816804809543740706614310705261241883550297176984940042945361072796002408524623127371503076434490620526821436962251054988031646075870968569905310088 | [
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[
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[
0,
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[
0,
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[
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[
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0
],
[
1.5428647,
-1.5256686204854086,
2.6425355658115905... | [
true,
true,
true
] | Cr2In3Ti3 | Cr2In3Ti3 | A3B3C2 | [
"Cr",
"In",
"Ti"
] | [
0.25,
0.375,
0.375
] | [
24,
24,
22,
22,
22,
49,
49,
49
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82923__id_agm002190734"
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PO_1229549494788110989312712 | 12295494947881109893127122708315905319850433997858782662757346653805791717344041920768445313850979357631633726132287881393527825073049709590702604929913856 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -83.304054 | [
[
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[
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[
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[
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[
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[
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... | [
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[
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[
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] | false | 0.0304 | direct | -0.238904 | null | null | 0.013532 | 0.007827 | 0.162151 | CO_4532228304515028977366429 | 4532228304515028977366429370227409009065806287809019310574522260145817766412346486298837305501950876230598443203076010327357216079580665444006351661873201 | 9082615003555411871208034532663205816778403385544970129159176559499361128001828095470318211188628809136776773014329931755763423140212186686643573037252976 | [
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[
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[
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[
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[
1.5432563975717593,
5.842489400595374,
2.396100829061519
],
... | [
true,
true,
true
] | Cr4Ge4Ti3 | Cr4Ge4Ti3 | A4B4C3 | [
"Cr",
"Ge",
"Ti"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
24,
24,
24,
24,
32,
32,
32,
32,
22,
22,
22
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82924__id_agm002322563"
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PO_6223687075897891890796210 | 6223687075897891890796210299413186117549688529269990520423007417578912105377258630810540411907875777609448058907050542412427741693570951452052616261364045 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -100.72206 | [
[
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[
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[
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[
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[
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[
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[
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] | false | 0.0357 | direct | -0.914683 | null | null | 0.004205 | 0.00285 | 0.411533 | CO_1042620201003055986111009 | 10426202010030559861110090511552384135854801921499133198606773664971076343847985622267652805968046260200149299010785936746059388921654409390369977592775599 | 7766428382907532724333981901587364441668078523043573151750059393932618245670744128038005926220390619848037885406910473355387536627684607648726050264478639 | [
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[
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[
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[
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[
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[
0.4158481044336555,
1.802909655908307,
1.364012366633176
... | [
true,
true,
true
] | Cr2N6Ti3 | Cr2N6Ti3 | A6B3C2 | [
"Cr",
"N",
"Ti"
] | [
0.18181818181818182,
0.5454545454545454,
0.2727272727272727
] | [
24,
24,
7,
7,
7,
7,
7,
7,
22,
22,
22
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82925__id_agm002346904"
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PO_1983923876687672495778691 | 1983923876687672495778691207706286190049746459260773694125990226097312479814281854099829444593803985323796946158724730182957735384314318922186008195216025 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -74.623375 | [
[
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[
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[
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[
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[
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[
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[
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] | false | 0.096 | direct | -1.654344 | null | null | 0.025587 | 0.012933 | 0 | CO_5611954489547423541235936 | 561195448954742354123593662581615224865977598703350197947658180600758380462540978756564319007873506286342156290105829401263867496111962580613976443713052 | 13120712190984213713207459989751726376273336349871271658665682911014109150322339072414380733304559532222659294055992425041313022581551992155964067562185947 | [
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[
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[
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[
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[
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1.7186462716144058,
4.293662331456001
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[
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... | [
true,
true,
true
] | CrS6Ti3 | CrS6Ti3 | A6B3C | [
"Cr",
"S",
"Ti"
] | [
0.1,
0.6,
0.3
] | [
24,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82926__id_agm002237631"
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PO_5856246340105299842324670 | 5856246340105299842324670579089866623570105804546673661363659872280199251678970475088875990924754349738225961756061882488111015649162425577696103629420845 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -64.52416 | [
[
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[
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[
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[
0.00529585,
0.0160... | [
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[
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[
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] | false | 0.0952 | direct | -1.030173 | null | null | 0.023808 | 0.014938 | 0 | CO_2388693131986626958225873 | 2388693131986626958225873253249405823092643936200921962878757374064925548664377666909438247820588426565314710784943867546831431558182141197902293023462899 | 2616706364975843934448530841527577717286733839453433397270138838115757912670217038654490116050255128018229944567743255710822635526977664861489826670811706 | [
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[
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[
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] | [
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[
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[
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[
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1.770136371018931,
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[
5.14265... | [
true,
true,
true
] | CrSe6Ti3 | CrSe6Ti3 | A6B3C | [
"Cr",
"Se",
"Ti"
] | [
0.1,
0.6,
0.3
] | [
24,
34,
34,
34,
34,
34,
34,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82927__id_agm002321850"
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PO_6644409846291565141372098 | 664440984629156514137209806593947014012477681367089830600784250167706990486451641926142887027186677649183114559455388836220691283389515971335507626311409 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -58.16823 | [
[
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[
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[
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[
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[
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[
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1.3945478
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] | false | 0.1045 | direct | -0.600292 | null | null | 0.002362 | 0.001579 | 0.02653 | CO_7918012468733911419280391 | 7918012468733911419280391228651093683679701428257713164765377961457747448462041955369044743535334478429286470761717370003173928389313597915257252600269634 | 10553552845525440555073201633186849529585338533829070810933986861234202396300671890766523114485217015424565659820577474269212917062130571386722381898532297 | [
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[
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[
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] | [
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[
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[
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[... | [
true,
true,
true
] | CrTe6Ti3 | CrTe6Ti3 | A6B3C | [
"Cr",
"Te",
"Ti"
] | [
0.1,
0.6,
0.3
] | [
24,
52,
52,
52,
52,
52,
52,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82928__id_agm002358585"
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PO_2320928013733200084084249 | 232092801373320008408424904377730475275770285518377027478542176462646627552746676622135949389264942875676712891761271759052168461012458507675855505961306 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -56.02375 | [
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[
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[
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[
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[
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0,
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] | false | 0.0973 | direct | -0.055369 | null | null | 0 | 0 | 0.031565 | CO_1728885187138471858974508 | 172888518713847185897450844955281523498177184253129203448439410489033765760195380723732155533857228559844512034077503792362897721007720626173406390220104 | 9887679328493151284511596142427850822133792905295353586681478920200381882740894785979603170859451023839621642350353743182792954787097778064242440596481350 | [
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[
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[
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true,
true,
true
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0.25,
0.75
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29,
29,
22,
22,
22,
22,
22,
22
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1,
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1
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PO_1339187926892538972230787 | 13391879268925389722307872229524407346513535431741482872648703502393509488485271187683260605107139338138186495113515997487498857761235504464455643401966253 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -32.25945 | [
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[
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[
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1.55228686... | [
true,
true,
true
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"Cu",
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] | [
0.4,
0.6
] | [
29,
29,
22,
22,
22
] | 5 | 2 | 3 | [
1,
1,
1
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"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82930__id_agm002322283"
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PO_8476001539202603937971923 | 8476001539202603937971923430467541783717684925475860147561657261944949925543461598444260189328824490213439413731634141558915164014251831527030630481741841 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -52.45186 | [
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[
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[
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[
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[
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[
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[
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] | false | 0.1471 | direct | -0.34554 | null | null | 0.008324 | 0.005209 | 0.04034 | CO_5368113707304582839123150 | 536811370730458283912315019226446530167452340239662050183686903189843460980775248488969467610419621090083364143323126481717935347843299513291281777824273 | 1711312126903839065929456758061943831097156062597290379786200897168061736512612375855151146384761437181677592610705558574754041951619614235053669579869772 | [
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[
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1.3062... | [
true,
true,
true
] | Cu4Ge2Ti3 | Cu4Ge2Ti3 | A4B3C2 | [
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0.4444444444444444,
0.2222222222222222,
0.3333333333333333
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32,
32,
29,
29,
29,
29,
22,
22,
22
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1,
1,
1
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PO_7048528487904406542695561 | 7048528487904406542695561634005936081381140534001783933580277873284022656454189598215171575567031523598247254261028175701331930922472144297003149790991295 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -42.838432 | [
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[
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[
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[
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] | false | 0.0893 | direct | -0.277761 | null | null | 0.008089 | 0.00343 | 0.065713 | CO_8611292358452540951408175 | 8611292358452540951408175526843463893119243261146435355612809270100573325928577916563345558489491495036379370268763401460231166196024359815435171989337496 | 7029063760452647631205555725669510158773937938494196132931695085467149783381782360383399657590567060710332035835765291526715786994564564634211772383213702 | [
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[
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] | [
true,
true,
true
] | Cu2RuTi3 | Cu2RuTi3 | A3B2C | [
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"Ru",
"Ti"
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0.3333333333333333,
0.16666666666666666,
0.5
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44,
29,
29,
22,
22,
22
] | 6 | 3 | 3 | [
1,
1,
1
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PO_5371619524313179137445968 | 5371619524313179137445968649975998683987877093386134897532485040475825109563569144593723759930224734818124809042518215644114629960060144497451791616133522 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -54.67588 | [
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[
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[
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[
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[
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[
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[
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] | false | 0.1235 | direct | -0.413619 | null | null | 0.013132 | 0.005078 | 0.018958 | CO_1189816065949232417877218 | 11898160659492324178772184380717879667167591246202170464229022800356563954914560153189833940720258329183817054685611526002087322807363922173034428913239903 | 7485263135455429761911670538058067410749707098318020716809659015148328909992623160799722715784130517064969199968717602874249402937153093733071849548282407 | [
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[
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1.3... | [
true,
true,
true
] | Cu4Si2Ti3 | Cu4Si2Ti3 | A4B3C2 | [
"Cu",
"Si",
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0.4444444444444444,
0.2222222222222222,
0.3333333333333333
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14,
14,
29,
29,
29,
29,
22,
22,
22
] | 9 | 3 | 3 | [
1,
1,
1
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PO_1298246728697450202672128 | 12982467286974502026721286911635226679160660692622125700655701390213572875670483597968696258128453586025937332195780745691416703155754797512618762229352747 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -44.880936 | [
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] | false | 0.0705 | direct | -0.083504 | null | null | 0.033736 | 0.022161 | 0.030468 | CO_9369295409385797313868878 | 9369295409385797313868878517183842169188593950393422733765927580019211070814423757410347945974695560428491841820117124652915546084634542694828558749338121 | 2253648453751033263125320819376870938505509880513968436826414882301306792140360829106898120302801872637565169949263699622260522940440503456698868071923924 | [
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[
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[
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true,
true,
true
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0.625,
0.375
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29,
29,
29,
29,
29,
22,
22,
22
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PO_9535558521820982621430746 | 9535558521820982621430746751617680368415180555524886042778705159077532285213110299489367687111170052238760362971606574052240965996027341372269047771159489 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -61.797703 | [
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[
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[
0.0005150381221215263,
-1.9711430182687415,
6.42559860929604... | [
true,
true,
true
] | Cu4Ge4Ti3 | Cu4Ge4Ti3 | A4B4C3 | [
"Cu",
"Ge",
"Ti"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
32,
32,
32,
32,
29,
29,
29,
29,
22,
22,
22
] | 11 | 3 | 3 | [
1,
1,
1
] | [
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PO_1305667627072095033430420 | 13056676270720950334304204778543302688630588814349992455548007630899143248319219697232436726886781168287617521755620767502390049858331816759845270423726279 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -80.68878 | [
[
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[
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[... | [
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[
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[
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] | false | 0.0868 | direct | -0.920304 | null | null | 0.027116 | 0.011292 | 0 | CO_9398380220521440879969238 | 939838022052144087996923848605782709430443657739341481110699737506574471167702538343513316457458187054392127221541815179212379605606677232013491246748635 | 166019812877713527710817711053667772879992829985689555422797918773856309699858610471614009600932767020344819235708166976691370860821498961210538569250582 | [
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[
-0... | [
true,
true,
true
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"Cu",
"N",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
7,
7,
29,
29,
22,
22,
22,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
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PO_9690758499173638871025165 | 9690758499173638871025165095242130131280706659639807969240066746073083040638904788509421241931483374468226450128415111308796085262453034976495432605748134 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -40.129158 | [
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[
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[
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[
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[
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[
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] | false | 0.046 | direct | -0.877257 | null | null | 0 | 0 | 0.043047 | CO_5339488549048371745914376 | 5339488549048371745914376394810672833130277750517709559641094358243118376360015455208581539313257917409883701913589515440590789243218747206526086485039331 | 2543012907789233723103697991724047982779326648933530015960741204162217277376946363432535987615838624948504819126570471029116659150511132973859007339356321 | [
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[
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0
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] | [
true,
true,
true
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"Cu",
"N",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
7,
29,
22,
22,
22
] | 5 | 3 | 3 | [
1,
1,
1
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PO_9237517905598641294970088 | 9237517905598641294970088467135995781857121600844743406504640390862953889364746649748599512486830691833232519307147348968114038657081824762716855869036151 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -78.332565 | [
[
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[
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[
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[
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[
0,
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] | false | 0.1108 | direct | -1.283536 | null | null | 0.041631 | 0.030983 | 0.008309 | CO_6535452436477274691494972 | 6535452436477274691494972846072779398269197564819503033328242009835932201987425723941140119601870688235831768716768767598792285001409760557817351025786576 | 11279112425919934056186072528751914132879287557366317564589339683332857424423458536547256796246526284429300592562194587587013468639262831955687027824229912 | [
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[
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[
... | [
true,
true,
true
] | Cu2O2Ti6 | CuOTi3 | A3BC | [
"Cu",
"O",
"Ti"
] | [
0.2,
0.2,
0.6
] | [
8,
8,
29,
29,
22,
22,
22,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
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PO_1229080859066440790316956 | 12290808590664407903169565907544765795545956903505665021725969434363306446126244755950033715727172416645822696885069932206327514759726799316442093610419723 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -40.21963 | [
[
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0
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[
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[
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[
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[
0,
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0
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[
0,
0,
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] | false | 0.071 | direct | -0.340595 | null | null | 0.002571 | 0.001348 | 0.078126 | CO_1054086027523248462044610 | 10540860275232484620446107863610642292455663481962298515877427927819953502588199721508170889722054572763716621669434437013360700469755767878612430119724756 | 11228263857279847651735498869844420483962715988216154947091380590369376790997609534148734358328394333306862729342083554479925383317095624011946176968239010 | [
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[
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] | [
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[
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[
0,
0,
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[
0,
0,
2.879306691573875
]
] | [
true,
true,
true
] | CuPd2Ti3 | CuPd2Ti3 | A3B2C | [
"Cu",
"Pd",
"Ti"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
29,
46,
46,
22,
22,
22
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82939__id_agm002358352"
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PO_4890425199786231213240026 | 4890425199786231213240026910582774863406494013191127609962822051763810551218103431113836688659060503413071795021341560071041400535324713953982720804079667 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -49.438953 | [
[
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[
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[
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[
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[
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[
0,
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0
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[
0,
0,
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]
] | false | 0.0727 | direct | -0.516146 | null | null | 0.007909 | 0.003693 | 0.03689 | CO_5295120474531504880673549 | 5295120474531504880673549630245751698113923105333753346197525016425514329687277861905891957074961227053006596142722106088276770077340087171552716112071531 | 3417126948925781017212743844044031459446270265486884133881189232240603068600683062546725440491875500369147902584461933736119772946072225343806492045972062 | [
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[
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[
0,
0,
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] | [
true,
true,
true
] | CuRu2Ti3 | CuRu2Ti3 | A3B2C | [
"Cu",
"Ru",
"Ti"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
44,
44,
29,
22,
22,
22
] | 6 | 3 | 3 | [
1,
1,
1
] | [
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PO_1260374716179189830258770 | 12603747161791898302587709719651455131317548791058454711840571761544155533063465712098089104031201381730887574952061039839844386294142879347215884270670234 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -68.25276 | [
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[
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[
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[
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] | false | 0.1451 | direct | -1.569767 | null | null | 0.003428 | 0.002404 | 0.020793 | CO_9669349467012703983387830 | 9669349467012703983387830089088173516779721067156905428030982581785665299093056364317503290581924839887871311985235560760105282378927528792355856007050077 | 12101816548646520775829695500642071961871539253276766188323232533077158155036970240232498592855378258690794014375809628487709566497883430912828364695721569 | [
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[
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[
... | [
true,
true,
true
] | CuS6Ti3 | CuS6Ti3 | A6B3C | [
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"S",
"Ti"
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0.1,
0.6,
0.3
] | [
16,
16,
16,
16,
16,
16,
29,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
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true,
true
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0.25,
0.75
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26,
22,
22,
22
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PO_1378951125290170564869259 | 1378951125290170564869259185263002763728445021792957921097976410106951415139239904032690478834891926495542683747076403809790348193297364136712789601471248 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -54.498096 | [
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[
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true,
true
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0.375,
0.375
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22,
22,
22,
50,
50,
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26,
26
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1
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PO_1315645152900144983565429 | 13156451529001449835654295320908535514858224266833816484418710896691432804226106749748409049230130126802111633715706170193147225777297910441127495480871215 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -69.09746 | [
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[
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true,
true,
true
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0.375,
0.25,
0.375
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77,
77,
26,
26,
26,
22,
22,
22
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PO_2944713236487713731861351 | 2944713236487713731861351389620531617644356951435430217462491689802510519056654167114461437417896707333147099811657205756193197224825656828574067122524338 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -67.90038 | [
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[
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[
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true,
true,
true
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0.625,
0.375
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26,
26,
26,
26,
26,
22,
22,
22
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1
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PO_1169046699773741770609233 | 11690466997737417706092332241274021527248264777912771534879600559955203132452923004457690171790267215185588219655285113493159764931440590956325042676639039 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -42.714317 | [
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[
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[
0,
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] | [
true,
true,
true
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"Ti"
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0.2,
0.2,
0.6
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6,
26,
22,
22,
22
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1,
1,
1
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PO_1204341036348260939166362 | 12043410363482609391663628377175606033697346991774606990169654865311932281770196010013251539566968488600283052248981185125518517338025995746400565529234323 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -107.46604 | [
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[
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[
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[
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[
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... | [
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true,
true
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0.16666666666666666,
0.5
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22
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PO_1131368990311116920561681 | 11313689903111169205616814999713909646177870044381989153143325379345364399758073314928130429013413885639013660849371615039126406078131926686744692414189450 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -80.168495 | [
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[
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] | false | 0.0391 | direct | -0.378503 | null | null | 0.02706 | 0.013972 | 0.0974 | CO_5070057479762276153816514 | 5070057479762276153816514532401272333171130384305309322245234297275904713847945527382972467453649768757094349384558428398394700513323810281466679462884201 | 5044997370815353224601042339032318983242007590373802969333646888156456793608072899217198839789173148142170530678115497936289585108733193757061632611154498 | [
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[
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0.000694944629... | [
true,
true,
true
] | Fe4Ge4Ti3 | Fe4Ge4Ti3 | A4B4C3 | [
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0.36363636363636365,
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PO_8866985810843901113124446 | 8866985810843901113124446996132245047929748278963437164705838002981300585806079760533133432526615903287542214183752749633909535304044427808905914142428294 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -35.777924 | [
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PO_1032560086329474862051015 | 10325600863294748620510153439868587196980076623979658419726300726320965187707762082186418173712495551199024637331580220059883488655333756069233862901313780 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -47.71161 | [
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true,
true
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0.5,
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1,
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PO_9602450363392144695740816 | 9602450363392144695740816726132962159922526619199950510308154810742834410084726991648130960602565369686987565663876579243653503980116836930917369636374038 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -89.784546 | [
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[
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true,
true
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0.6
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7,
7,
26,
26,
22,
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22,
22
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PO_1187810034197507049767430 | 11878100341975070497674305161555929488015456339450933629632114026991541006260639511751548347645561341071767601442687825712271498468967643390586728138962225 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -43.895077 | [
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true,
true,
true
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"Ti"
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0.2,
0.2,
0.6
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7,
26,
22,
22,
22
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PO_1249595219458758465514391 | 12495952194587584655143913288779746672357959460983570898381723965349189155751916886885586027614345079554200402959978897379917690393714311417090691288669379 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -98.19 | [
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[
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true,
true
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22
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[
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[
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true,
true
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26,
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22,
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22
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PO_1066434249117343501394077 | 10664342491173435013940771946915031742506037369661189357563339699891231866848084531235145285654868098743892116924035055613665756197492443288016464653518236 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -58.20402 | [
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[
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[
0,
0,
4.0142593
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] | false | 0.1583 | direct | -0.599511 | null | null | 0.005751 | 0.002078 | 0.010639 | CO_4360591315804704228217544 | 4360591315804704228217544060743723840485492893568145533230649223981645476364244292915234824887908123679685480030822030273107172811629822256659219090810565 | 445683017578439594362538651729247095280898399699762617176351630310117008999437105310833140492876481822744610800795954196603151187729469270220518843402898 | [
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[
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[
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] | [
true,
true,
true
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"Fe",
"Os",
"Ti"
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0.16666666666666666,
0.3333333333333333,
0.5
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76,
76,
26,
22,
22,
22
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1,
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1
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PO_1256808788282965291343022 | 1256808788282965291343022967051462946897692186708596080614636129703761842903042580573007255549745108713582050797806713613314261610178842492823005921807940 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -59.330364 | [
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[
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[
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[
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0,
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] | [
true,
true,
true
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"Fe",
"Re",
"Ti"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
75,
75,
26,
22,
22,
22
] | 6 | 3 | 3 | [
1,
1,
1
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PO_8250770735124341034799350 | 8250770735124341034799350451950156611076007066539811060678384835191555953811190452017736465383955270627060174795345686524502212831127692902318459129224379 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -72.781425 | [
[
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[
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[
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[
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[
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] | false | 0.1748 | direct | -1.586927 | null | null | 0.011833 | 0.007533 | 0.01249 | CO_1344590905903680382650034 | 1344590905903680382650034698697325443120204501094926007775280678151505888136316947647585742706261937810131626178309156981347673013879070939371692947689185 | 8610800444180005631292801567586936425493878225477395013602238912366956167602434330009029507296623471073375351939919209873152526998300402863163035368715944 | [
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[
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true,
true,
true
] | FeS6Ti3 | FeS6Ti3 | A6B3C | [
"Fe",
"S",
"Ti"
] | [
0.1,
0.6,
0.3
] | [
16,
16,
16,
16,
16,
16,
26,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
] | [
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PO_6921206138258126772584615 | 6921206138258126772584615522062319655135215463038318089367025277581444758448141595855576514102065232315299191979742607958697249222698391241302663812918864 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -62.8303 | [
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[
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[
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[
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[
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[
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[
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[
5... | [
true,
true,
true
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"Ti"
] | [
0.1,
0.6,
0.3
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26,
34,
34,
34,
34,
34,
34,
22,
22,
22
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1,
1
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PO_1129231734522296772152905 | 1129231734522296772152905981133465310471725591438423043123252934703194355631064852260097127675068270249194417935531849776470832703414215710217591269938542 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -55.935738 | [
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[
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[
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] | false | 0.1186 | direct | -0.313425 | null | null | 0 | 0 | 0.007964 | CO_7698595111235600063644605 | 7698595111235600063644605764856283329624999148118667011900863673870347857176098777808734767169393234335987032336589362202296421968283972680044315475495514 | 10089329566709205641595763374347165918961197540838753330696912370411044663695020907879434945887274255648682826871290366548096611823987772976968607730713647 | [
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[
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[
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... | [
true,
true,
true
] | Ga2Ti6 | GaTi3 | A3B | [
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0.25,
0.75
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31,
31,
22,
22,
22,
22,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
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PO_5551823571180463245494630 | 5551823571180463245494630556897260026116523202331816275587199097946126048458681629666608077123751713327458354329174752220775179222433576399870217794476683 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -63.346428 | [
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[
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[
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[
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] | false | 0.0191 | direct | -0.385929 | null | null | 0.013421 | 0.005874 | 0.043349 | CO_1589340362765648485216881 | 1589340362765648485216881514896350002174976716215495188674274392707385845562728439889883108096738462195912946391402152240799922221707538486484874391970152 | 9755766418323171357609001066797222244172222101967375608044044363803990559287074378221276754187310038195791606506977688457767606992712204608757708514596573 | [
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[
0,
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0
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[
0,
3.52171756,
3.52171756... | [
true,
true,
true
] | Ga4Ti6 | Ga2Ti3 | A3B2 | [
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0.4,
0.6
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31,
31,
31,
31,
22,
22,
22,
22,
22,
22
] | 10 | 2 | 3 | [
1,
1,
1
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PO_3701676700560860093344170 | 3701676700560860093344170850044679203289484323999410288444151377552378642736768958482443559716949873863298745848510072248289333857113919701635012264937030 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -47.000088 | [
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[
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[
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PO_3180171915862556395721650 | 3180171915862556395721650289438589808514981221991194562151741442584958641587371426259596369254228270284168859861380611924627366278116481836365640111282639 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -52.67068 | [
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PO_4368073597658420858692552 | 4368073597658420858692552698165456623440476900462259892055547439443850948110149422288625332108353133800914461374806539524955128652749779756593163221139946 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -48.9457 | [
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PO_8285073591201530617434464 | 8285073591201530617434464826204570763613407928719860517679194240806879556652555950583911967183831351505620042827574292390302002989155934994806719906291919 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -52.84688 | [
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22
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PO_5832261597200052451649353 | 5832261597200052451649353092299045865745685557120796887270253394444312178579873125517939284452040501444328374059889713693949071043490047786324544342461225 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -54.83458 | [
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[
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] | false | 0.1604 | direct | -0.439431 | null | null | 0.004479 | 0.002174 | 0.128948 | CO_5083115927560056958550514 | 5083115927560056958550514716821985290331509379397759992303891686306486209880829767120365695663383220723577600300815840601924955281231650061754299970768479 | 10596329671967769709986474758257166711477834674093534235281776348637230148605111537566261615434081908165642183302671129295605319621213999332825061304435174 | [
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[
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[
1.90457... | [
true,
true,
true
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"Ir",
"Ti"
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0.3333333333333333,
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0.1111111111111111,
0.3333333333333333
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31,
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22
] | 9 | 4 | 3 | [
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PO_1046242204285768001610424 | 10462422042857680016104247983026641582424636810732859322036623895608479988293468858059999851564204130469248491375196853609298530980247037041716545626961816 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -56.28751 | [
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[
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[
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[
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[
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] | false | 0.0233 | direct | -0.338897 | null | null | 0.003725 | 0.001247 | 0.174435 | CO_6847083083533467440813090 | 6847083083533467440813090897450764392171207898255573778881899311832204298632165116219640476935782931429691636642267584917029794335009780504412025782549823 | 8095688292251197456918077379704005166656950379525391434795413884553902074395015566168985323226880099500035132617666749171161053951173771454947785920285876 | [
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[
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[
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... | [
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true,
true
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"Os",
"Ti"
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0.3333333333333333,
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0.3333333333333333
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PO_5989817806482140832782264 | 5989817806482140832782264318593111569136870016549729773563701412931268568458277992489370378168367447709110525448237019389530443514404904679678605794712276 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -50.803577 | [
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[
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[
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[
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[
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[
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] | false | 0.1474 | direct | -0.40034 | null | null | 0.002462 | 0.000822 | 0.17706 | CO_3774817185616657153232148 | 3774817185616657153232148131465965095948526141572712702526132020595231308194291945115939049463787575648429785558190419214598847664339834234557885144528065 | 4159137652857235909891528747903832571901319472690958758505150023027211587408629974841790733313403893609635621251556341988717829917845378226944828133141753 | [
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[
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[
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[
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0
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[
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-0.8380827683442... | [
true,
true,
true
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"Ge",
"Pd",
"Ti"
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0.3333333333333333,
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0.1111111111111111,
0.3333333333333333
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31,
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22,
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22
] | 9 | 4 | 3 | [
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1
] | [
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PO_7859635268949849560441288 | 7859635268949849560441288757143504954100943781913391328460682840818298876671966569941878180158833687181614131655492792697684391957403728781868468295348277 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -52.089737 | [
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[
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[
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[
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[
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[
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] | false | 0.0884 | direct | -0.447365 | null | null | 0.001255 | 0.000665 | 0.164606 | CO_2077310319248357352791744 | 2077310319248357352791744079789304360798044451968388173898108546352317261684904715961345073548991027418699440807906959562627396947915103886488365920847218 | 10904964236668590599015787200201323746803127125707479955236358505664212303151835972267016874331341679974242261362347297781559410212987412989554477380014315 | [
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[
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] | [
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[
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[
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[
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... | [
true,
true,
true
] | Ga3Ge2PtTi3 | Ga3Ge2PtTi3 | A3B3C2D | [
"Ga",
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"Pt",
"Ti"
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0.3333333333333333,
0.2222222222222222,
0.1111111111111111,
0.3333333333333333
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32,
31,
31,
31,
78,
22,
22,
22
] | 9 | 4 | 3 | [
1,
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1
] | [
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PO_1005549340752470895046281 | 10055493407524708950462814738649762708762119300031911027256470795839087940135852495667251892699328611724017993346564761751989352829776764184131554819175620 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -53.466286 | [
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[
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] | false | 0.111 | direct | -0.456351 | null | null | 0.000057 | 0.000036 | 0.14721 | CO_4341758260931769615345041 | 4341758260931769615345041530386225235579717333919720642359096240942838659889048485308913510060103725308111755375699787035529537671081439793984480076217898 | 11118743089011365924196769157981302940158259835709774907824244195377238080394684293203425423621579914895936593096792735502112392191609372159384225960580064 | [
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[
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[
1.... | [
true,
true,
true
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"Rh",
"Ti"
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0.3333333333333333,
0.2222222222222222,
0.1111111111111111,
0.3333333333333333
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32,
45,
31,
31,
31,
22,
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22
] | 9 | 4 | 3 | [
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PO_3036868771844314564841564 | 3036868771844314564841564739660741896829584947998846349715298584642636514982021683445243130975685424249384035736476842147578153545762969657329564813810233 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -55.686302 | [
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[
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[
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[
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[
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[
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] | false | 0.1952 | direct | -0.646164 | null | null | 0.011337 | 0.005135 | 0.046037 | CO_3899057607267058759371222 | 3899057607267058759371222647911960400941738129930314822220127123022353704941567715014899352705850996268774749536962479067727612022928817893344540022610051 | 5329320809315319482824567563376063361716727658824088138482136284447159872430842099184567050411197769344231012630154646003670017644220224116094228691868527 | [
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[
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[
1.4... | [
true,
true,
true
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0.25,
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22
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PO_6109451914653603299943334 | 6109451914653603299943334055598504457098884492534685869454859336324291347430965947378655636735163020739887688958934576262302354126528842546189069046070929 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -48.203217 | [
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[
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... | [
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true,
true
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0.25,
0.375
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28,
28,
31,
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22
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PO_7062024682506347702955822 | 7062024682506347702955822820126178404834279883177599112070873649508237126681986425547604730611459058882806011659963433576786603140136035826887721091218420 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -51.44606 | [
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] | false | 0.0779 | direct | -0.406339 | null | null | 0.010121 | 0.006079 | 0.133682 | CO_1294410386779754352450670 | 12944103867797543524506700460853621309880391438284699852189405976136292609411610285389913301074490920966552751461595343986674727505162204427672224371132239 | 469968255759788688968051898396453839180471520303852440518967356783572261844990978401995084225185146729645517914804560443322653525553556306084515585497049 | [
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[
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[
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... | [
true,
true,
true
] | Ga3Ge2NiTi3 | Ga3Ge2NiTi3 | A3B3C2D | [
"Ga",
"Ge",
"Ni",
"Ti"
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0.3333333333333333,
0.2222222222222222,
0.1111111111111111,
0.3333333333333333
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32,
32,
31,
31,
31,
22,
22,
22
] | 9 | 4 | 3 | [
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1,
1
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PO_1049486384371664250454805 | 10494863843716642504548058070557523220368538152216265172913408448471618865480341709395515828067237246459863179471397277445185075553343615757938593304375977 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -58.44009 | [
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[
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[
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] | false | 0.1168 | direct | -0.400953 | null | null | 0.001501 | 0.001058 | 0.141858 | CO_3369224841692895291596801 | 3369224841692895291596801711045874393617933122520440669589343032844334083780071597769652161639508381384782900051521112843827407403967303663903389559870518 | 543081540772270742653355814636860045899215694359800431132946808586899973794225007496445436356504696634473014757880555120818574231133109569261681911177992 | [
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[
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[
1.5... | [
true,
true,
true
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"Ga",
"Os",
"Ti"
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0.375,
0.25,
0.375
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76,
76,
31,
31,
31,
22,
22,
22
] | 8 | 3 | 3 | [
1,
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1
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PO_9662310084536829465088694 | 9662310084536829465088694092760187789190104510122695819535132041114580047321584201859042200261650258664781026937863493607655131853089562625087255190216264 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -47.1435 | [
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[
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[
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[
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] | false | 0.0894 | direct | -0.498109 | null | null | 0.012356 | 0.009259 | 0.109532 | CO_1291740786761201348234477 | 12917407867612013482344774285255173914684046237675153053335170067091764304022964075405426514301580500279390693615623189420522827409460034792596150563830013 | 1972912718033728555864041839092902345208121435500468425783507606322722843087902819019621541944221065537646332142487074825786126802065000637417437019423963 | [
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[
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... | [
true,
true,
true
] | Ga3Pd2Ti3 | Ga3Pd2Ti3 | A3B3C2 | [
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0.375,
0.25,
0.375
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31,
31,
31,
46,
46,
22,
22,
22
] | 8 | 3 | 3 | [
1,
1,
1
] | [
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PO_8045895006731985613915006 | 8045895006731985613915006903436687598942230758306705759845865133376404991858551745491749772028724022398938916768388417035353646057599544816543752493046099 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -50.255302 | [
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[
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] | false | 0.0985 | direct | -0.671352 | null | null | 0.013203 | 0.008822 | 0.071222 | CO_9789463767246917326700319 | 9789463767246917326700319698903606193058555281776261441696215324144890450467994084901731855762496929495983072084380926158478035632475558683441591522546520 | 7289671751311927107473680344572309295034503617854965491215587821683087673017160060829086989359075953702092264886987133410946681738044867300678380556496528 | [
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[
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... | [
true,
true,
true
] | Ga3Pt2Ti3 | Ga3Pt2Ti3 | A3B3C2 | [
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0.375,
0.25,
0.375
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31,
31,
31,
78,
78,
22,
22,
22
] | 8 | 3 | 3 | [
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1,
1
] | [
"Finding_new_crystal_compounds_using_chemical_similarity__file_substitutions_001__ix_82984__id_agm002244700"
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PO_1833298310274730571286213 | 1833298310274730571286213388508589097792745671020093736973808379875764380531478602067063081666248576423055227997382240636942318349333126381600248268361059 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -52.362778 | [
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[
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] | false | 0.2584 | direct | -0.610866 | null | null | 0.013711 | 0.007773 | 0.064204 | CO_6897630593807408142571696 | 6897630593807408142571696126347217674132671735078277429411484246925680031936808740488366662284169630655876489340824063799657544588542464307781047900183455 | 825273052866103184274661250905397185534602797959393581797992818672917647742921974229803099901074494828702699266956643709038006615440505047849917055181391 | [
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[
1.50120912,... | [
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true,
true
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0.375,
0.25,
0.375
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45,
45,
31,
31,
31,
22,
22,
22
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PO_8173774908438866479254049 | 8173774908438866479254049737577186681432864876742603756580051091412736265703819462357791798890935798313775541213765790855778628961785726795170555830578872 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -55.1565 | [
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true,
true
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0.25,
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44,
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PO_4232619214483245426510748 | 4232619214483245426510748752410498657897816914144437654960267206662654980260849407312825956493652341665308093050750777946655831443429845670020667936973940 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -54.294613 | [
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[
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true,
true
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0.3333333333333333,
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31,
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22
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PO_6520066822684297027615494 | 652006682268429702761549436022720107730415856706831766110500183978893333050057835215548662598605812470787652245287487380646745879052428615860118669700595 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -38.67577 | [
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[
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2.735713525... | [
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true,
true
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0.5714285714285714,
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31,
31,
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PO_6318875344839049787623017 | 6318875344839049787623017301755653428399983221924792302628066947237618044896865839408837794126817154296512692819181044871953313565024740169449603188013050 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -39.069008 | [
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] | false | 0.2758 | direct | -0.626192 | null | null | 0 | 0 | 0.003007 | CO_8105146332527822082152488 | 810514633252782208215248804989456790327621584203231280346027004603578601238238778556004075946918613464163999075822722791342180514650843406780437379988139 | 3358990877693427458561835394963323395769585219218775746676179950832453933670554084933288308368147657937127056111811911650097370154690270461957140581451798 | [
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[
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] | [
true,
true,
true
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0.2,
0.2,
0.6
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6,
31,
22,
22,
22
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1
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PO_7192990403490360284187300 | 7192990403490360284187300992105989939080703413731467224565374995326759662558683267052764486751174112719435344478269092260096137568769912221618350926837469 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -99.97851 | [
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[
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] | false | 0.098 | direct | -0.804554 | null | null | 0.026427 | 0.00967 | 0 | CO_4537101719816685006380657 | 4537101719816685006380657049134832164671819891050392925027196524064911002564759637127119201725892029509090048851208288791617439306100526398059726164243528 | 8044529802007245666179110995756261661291142380720695384750854512910670607271195564384872084876005588923714280990083534682102433597108251170397435312601679 | [
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[
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7.871983893596... | [
true,
true,
true
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0.16666666666666666,
0.5
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6,
6,
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31,
31,
22,
22,
22,
22,
22,
22
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1
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PO_1091173909296568756140076 | 10911739092965687561400766211562392388359467166093864644721801735926290850336173722346653612956450351651922659672021542184661629510925357298680974033860763 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -32.177628 | [
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] | [
true,
true,
true
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"H",
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0.2,
0.2,
0.6
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1,
31,
22,
22,
22
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1
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PO_9762049758049098123028675 | 976204975804909812302867541259210259309594412044775974966799145812836595710536723365748657777832748287115670882556823413365525157994088289242680349358721 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -80.67615 | [
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[
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[
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true,
true,
true
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"Ti"
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0.2,
0.2,
0.6
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7,
7,
31,
31,
22,
22,
22,
22,
22,
22
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1
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PO_3668155422399618513855109 | 3668155422399618513855109886441673731124850276020748925261923127407434245965947881965820376633478216407052591301889177284228582422251926712183647130982589 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -39.90996 | [
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true,
true,
true
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"Ga",
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"Ti"
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0.2,
0.2,
0.6
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7,
31,
22,
22,
22
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PO_8184540438097206333141007 | 8184540438097206333141007195010110166522587679925647739635399222556621135301286232575094610211958500405861350717551200320159282907982627713561426503221895 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -57.279667 | [
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[
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[
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[
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... | [
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true,
true
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"Ti"
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0.2222222222222222,
0.4444444444444444,
0.3333333333333333
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28,
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31,
31,
22,
22,
22
] | 9 | 3 | 3 | [
1,
1,
1
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PO_5102808004376070118491549 | 5102808004376070118491549196781999973520016481584270961291770630261027373956853527685510935265197554760781968390305004652253900934955465822313195523574864 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -60.38793 | [
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[
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[
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[
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] | false | 0.1692 | direct | -0.132751 | null | null | 0.002269 | 0.001495 | 0.394207 | CO_1045171469874721273371652 | 10451714698747212733716520215870240260095713084790121029831189657572899551725523426988497780007850244074235603238043119395799383467786848417832368375033778 | 6616449359222815211418044302670526893055706975535142407961810994306617695753142014188093704055010666991637348960919389019165707282253598844982414236091974 | [
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0
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[
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0.6051542135993224,... | [
true,
true,
true
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"Ga",
"Ni",
"Ti"
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0.36363636363636365,
0.36363636363636365,
0.2727272727272727
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28,
28,
28,
28,
31,
31,
31,
31,
22,
22,
22
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1,
1
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PO_9415275846850431873329221 | 9415275846850431873329221284865898473904584995540783030390935185151294282482225632383939711081817268576389248945602111322538634305907647557572423866115313 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -78.091705 | [
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[
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[
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[
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] | false | 0.0738 | direct | -1.474696 | null | null | 0.003936 | 0.001852 | 0 | CO_3057808430940672574116046 | 3057808430940672574116046641443115082409489976573270665228707968842960497347828888441464106778624547075202784233302745690458175262089134387391300971774291 | 3305785375754158169248148670426220374589395563451526511741342375566233690061828189650198565276997549548572241598282088833205378767506268460334121067173455 | [
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... | [
true,
true,
true
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"Ti"
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0.2,
0.2,
0.6
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8,
8,
31,
31,
22,
22,
22,
22,
22,
22
] | 10 | 3 | 3 | [
1,
1,
1
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PO_1085970438662117584900853 | 10859704386621175849008536225099778864412772244496779701165032455779847821011454493266333806936238811549600352866720422889628245215378116044508726839760375 | 2025-08-05T15:45:03 | DS_sk8zwvk3qxur_0 | 1 | VASP | DFT-PBE | -59.942184 | [
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[
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] | false | 0.0293 | direct | -0.41724 | null | null | 0 | 0 | 0.048194 | CO_8638782217783893312795486 | 8638782217783893312795486086814806540670029810637823721196815993757389467289947717638487880942352185673525321971335796061365305320686034655417430390169973 | 8170802522955147516049024845660728708147849957625758104271181828926392220943647335963544884049088144532940628379695259271729104278804886420166171079984465 | [
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[
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[
2.522497355,
3.783... | [
true,
true,
true
] | Ge2Ti6 | GeTi3 | A3B | [
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0.25,
0.75
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32,
32,
22,
22,
22,
22,
22,
22
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1,
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1
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