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2... | [
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2.1... | [
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[
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2.170... | [
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[
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[
0.006663,
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] | true | null | null | null | null | null | 7.459012 | 1.267038 | null | CO_9891107333854458726410855 | 9891107333854458726410855731458341913924921518190165699390418309382008489555491208924378323278255541329039600911887306290253055190173187019538399845509753 | 1820045502804341313991532793129472742450563862545755440049020062764270266842249705974803400293040345641049012774617359001002169718552322777528199736315661 | [
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[
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[
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2.1... | [
true,
true,
true
] | C3Cu288 | CCu96 | A96B | [
"C",
"Cu"
] | [
0.010309278350515464,
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... | 291 | 2 | 3 | [
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PO_5537736133966464108169134 | 5537736133966464108169134291440109483603738853880096451339351420330477918769822458114910172995859628203201630294519392605672170744205982222579853118615829 | 2025-04-16T20:25:58 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,310.96052 | [
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[
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[
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[
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2.17... | [
true,
true,
true
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"C",
"Cu"
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0.12727272727272726,
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... | 330 | 2 | 3 | [
1,
1,
1
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"Deposited_Carbon_Training_Set_277"
] | 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_1104538940211815335128883 | 11045389402118153351288837816250884881839962643589921238512382544210019642360995883985787401368442049573928803223596846079409523472068660970638862027939688 | 2025-04-16T16:08:30 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,322.576876 | [
[
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[
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[
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[
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[
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[
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],
[
-0.008557,
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] | true | null | null | null | null | null | 50.758345 | 1.990502 | null | CO_4816543138930536179320775 | 4816543138930536179320775107158465845234796653947608058591045411601129754558344751367961576751351231173837601656757028347763970754950608457373926352570402 | 9743739235772209696927958932224287175802055608987714832574607587117592903247592051471863310562245053173985773900337265218503129565764510914074826397770393 | [
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[
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[
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[
0.0662659,
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[
1.29541,
0.431877,
11.6752
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[
1.25311,
2.... | [
true,
true,
true
] | C43Cu288 | C43Cu288 | A288B43 | [
"C",
"Cu"
] | [
0.1299093655589124,
0.8700906344410876
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29,
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... | 331 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_159"
] | 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_1105091571905995166502150 | 11050915719059951665021502861020110016527398502589944931044903145333548577122822960176264253462741004472376945909447735264586670511769078784468285143073197 | 2025-04-16T16:03:53 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,001.895114 | [
[
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[
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[
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[
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[
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[
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],
[
-0.002715,
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-0.102329
]
] | true | null | null | null | null | null | 2.77802 | 1.051535 | null | CO_1042556619709908339592314 | 10425566197099083395923143681411214939560652555881746016556163372089790407730429749616603616892941985963376930730775197479897343855871906631086287486549128 | 5845399241128641744148905507953940952634045099378084485182355680638817845474506356528113463886992427024602932618784176366350269933595322283511911099893705 | [
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[
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[
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[
0.0933425,
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],
[
1.24769,
0.645314,
12.0275
],
[
1.25311,
2.... | [
true,
true,
true
] | CCu288 | CCu288 | A288B | [
"C",
"Cu"
] | [
0.0034602076124567475,
0.9965397923875432
] | [
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29,
29,
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... | 289 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_689"
] | 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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