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2.... | [
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2.1700... | [
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[
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2.... | [
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PO_1292766451161316192427131 | 12927664511613161924271310902904297004916266536768367544812355878614492806105184431925949035284524159035906081264904580691483997319638684849187095775279273 | 2025-04-16T21:21:36 | DS_5r9dvov8nq7c_0 | 1 | CP2K | DFT-PBE+D3 | -1,194.534597 | [
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2.... | [
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2.... | [
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PO_1635718836719872417281291 | 1635718836719872417281291330040962939753438400646119914333787829375651069175185096062731533653723599186546956393942057426643940919647023277836331209795645 | 2025-04-16T20:25:42 | DS_5r9dvov8nq7c_0 | 1 | CP2K | DFT-PBE+D3 | -1,019.674004 | [
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2.170... | [
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2.... | [
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[
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2.1700... | [
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PO_8235317194978326394066055 | 8235317194978326394066055757125148498878493865240463527087074019774243498936285048006822678866172994815320315218274235114410044888657304554960918571282236 | 2025-04-16T17:13:10 | DS_5r9dvov8nq7c_0 | 1 | CP2K | DFT-PBE+D3 | -1,332.129412 | [
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2.1... | [
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2... | [
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[
0.878371,
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[
-1.135089,
0.401757,
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],
[
... | [
[
0.135571,
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],
[
0.020394,
0.077596,
0.006504
],
[
-0.006908,
0.006504,
0.062698
]
] | true | null | null | null | null | null | 18.064074 | 1.590414 | null | CO_3543319572863688324374543 | 3543319572863688324374543763235192544245814186624487435947999087369949850653087851050899251931809593770467774017563053171549881127974279660620847752532600 | 6770852219892386039957923207552761908501769553199086451934409051982926302939991218587590712861470109264318800159669333344151563794332803390083867871798221 | [
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0,
0
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[
0,
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0
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[
0,
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60
]
] | [
[
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[
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[
1.14151,
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[
14.8892,
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[
14.7897,
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9.73526
],
[
4.34065,
0.947534,
12.7758
],
[
1.25311,
2.170... | [
true,
true,
true
] | C49Cu288 | C49Cu288 | A288B49 | [
"C",
"Cu"
] | [
0.14540059347181009,
0.8545994065281899
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29,
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... | 337 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Testing_Set_380"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1846134968608698042482019 | 1846134968608698042482019522995730074932971045253801031675671616295755211938353514990970595276794498963055816237041785262082317038872255265982695343080726 | 2025-04-16T20:20:45 | DS_5r9dvov8nq7c_0 | 1 | CP2K | DFT-PBE+D3 | -1,027.56453 | [
[
0.019895,
0.012615,
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[
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[
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[
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[
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1.453507
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[
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[
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[
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[
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[
0.008434,
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0.191827
]
] | true | null | null | null | null | null | 12.959388 | 1.482673 | null | CO_1182998365643478077836805 | 11829983656434780778368054885453078710604763538878061514912578783189883954048494132486490135483638675899917121860474848574590107271245718640109968071156529 | 2041162122314633657107926900009011463363871675249004012148911701459432345681413937219750057030777919425571099042074848325108326377440263090902687509035586 | [
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0
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[
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[
14.8961,
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[
14.7247,
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[
1.23086,
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10.8545
],
[
1.25311,
2.17... | [
true,
true,
true
] | C4Cu288 | CCu72 | A72B | [
"C",
"Cu"
] | [
0.0136986301369863,
0.9863013698630136
] | [
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29,
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29,
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... | 292 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Testing_Set_312"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1869563076517330392128564 | 1869563076517330392128564698723509527551860636426228437892048124851711857294909236998042387773254177238839504157376607381352534704971243075662772390030705 | 2025-04-16T21:21:56 | DS_5r9dvov8nq7c_0 | 1 | CP2K | DFT-PBE+D3 | -1,248.114391 | [
[
-0.127289,
0.033071,
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],
[
-0.091485,
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-1.007186
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[
0.002948,
1.326232,
0.759983
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[
0.339321,
1.639463,
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[
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1.709509
],
[
-0.648395,
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0.9407
],
[
-0.... | [
[
0.17728,
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],
[
0.013229,
0.105337,
0.002523
],
[
0.01857,
0.002523,
0.001596
]
] | true | null | null | null | null | null | 40.863058 | 1.868064 | null | CO_2374313388714209773931125 | 2374313388714209773931125799343924803976728233899277257575527638903325246931382714346842451235417094308277790652048238922288200184560150705560890313515558 | 5413163246650080962004306996734512937459934807787141516678605410004242402268751158022507549265216675179234990835267368670123581220946749054756154107778728 | [
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0
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[
0,
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0
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[
0,
0,
60
]
] | [
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[
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[
1.27509,
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],
[
0.0530308,
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7.05018
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[
14.9564,
1.29092,
9.18334
],
[
0.296559,
2.15893,
11.5757
],
[
1.25311,
2.... | [
true,
true,
true
] | C34Cu288 | C17Cu144 | A144B17 | [
"C",
"Cu"
] | [
0.10559006211180125,
0.8944099378881988
] | [
29,
29,
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29,
29,
29,
29,
29,
29,
29,
... | 322 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Testing_Set_445"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
PO_1868211017993505554098126 | 1868211017993505554098126362438670088150853806230498584062571269164108629253489402431367923800626350029323034356903952632591997677527015658160082657711746 | 2025-04-16T19:04:44 | DS_5r9dvov8nq7c_0 | 1 | CP2K | DFT-PBE+D3 | -1,353.34024 | [
[
-0.119367,
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-0.544099
],
[
-0.00873,
0.0272,
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[
-1.095065,
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1.064087
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[
0.026051,
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1.341246
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[
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0.26391,
-1.81052
],
[
0.179604,
-0.218042,
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],
[
-0.460... | [
[
0.181959,
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[
-0.014365,
0.131036,
0.034416
],
[
-0.016249,
0.034416,
0.068172
]
] | true | null | null | null | null | null | 18.955311 | 1.73356 | null | CO_6183294422420854498470706 | 6183294422420854498470706671577670743011403135274983134844291980800879803687494469683993989038759130797022033460902692582429339428653672397290686635754060 | 7534636700969933325078195457331310127573918366828466005800649779319339883615326977300622632305989836389103000019610932498583008924380201038350663665046334 | [
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[
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0
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[
0,
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60
]
] | [
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[
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[
1.43272,
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[
0.00952584,
17.2933,
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[
14.9642,
1.46179,
9.54115
],
[
12.4695,
2.45443,
11.3568
],
[
1.25311,
2.... | [
true,
true,
true
] | C45Cu288 | C5Cu32 | A32B5 | [
"C",
"Cu"
] | [
0.13513513513513514,
0.8648648648648649
] | [
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29,
29,
29,
29,
29,
... | 333 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Testing_Set_95"
] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
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