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2.... | [
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2.... | [
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-2.172312
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[
-0.742801,
0.272734,
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[
... | [
[
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],
[
0.008576,
0.091329,
0.011472
],
[
0.008134,
0.011472,
0.016838
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] | true | null | null | null | null | null | 9.176908 | 1.270744 | null | CO_4563083962067383152103719 | 4563083962067383152103719776114088606424014594196932251505647510191435067724438639564841223244860873603464775425769634855703076039352318180552603648044873 | 4308319682535964598542773990120618683476411284069959167599635628307530644253736435775124307921578947122648935180802279064251004623930739338501514821387174 | [
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0,
0
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[
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0
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[
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60
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[
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[
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[
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[
0.0502355,
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[
1.62203,
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12.2815
],
[
1.25311,
2... | [
true,
true,
true
] | C13Cu288 | C13Cu288 | A288B13 | [
"C",
"Cu"
] | [
0.04318936877076412,
0.9568106312292359
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... | 301 | 2 | 3 | [
1,
1,
1
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"Deposited_Carbon_Training_Set_88"
] | 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_5035858723053554408389164 | 5035858723053554408389164843338514034870304262591493037038879153287912623915073664789187124338097148332942249211248953850927257634991603675781299141000949 | 2025-04-16T16:46:57 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,228.644118 | [
[
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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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[
-0.007766,
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] | true | null | null | null | null | null | 25.728287 | 1.668673 | null | CO_3638154906918562899973961 | 3638154906918562899973961095702761195061374380259018140595166122089615748307520285379639704497484930631453693257853659967247383641606513588037537327545872 | 5194870743708613423868080279001080721995469054111688268761764896522379653487387369858068225242618014623249313827080644473644118633114400306440025678761504 | [
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[
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[
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[
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[
1.10763,
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[
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2... | [
true,
true,
true
] | C31Cu288 | C31Cu288 | A288B31 | [
"C",
"Cu"
] | [
0.09717868338557993,
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... | 319 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_746"
] | 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_1074104801942529973940883 | 10741048019425299739408833012114205890388927662682473151465765626696456684578523091314002997388684993279015976784615685694480968336092053209384775703075544 | 2025-04-16T17:49:42 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,409.417328 | [
[
-0.164114,
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[
0.333607,
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[
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[
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[
0.369565,
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[
0.215709,
0.535658,
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[
-0.... | [
[
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],
[
0.004037,
0.087468,
0.001682
],
[
-0.01795,
0.001682,
0.083052
]
] | true | null | null | null | null | null | 9.877757 | 1.612345 | null | CO_1095647440551601521585267 | 10956474405516015215852673799110969104112154349196703990811736141380169115631062925256047978587239624204132587915130317486889022076702547782860362012496288 | 11294903263855110470004087418560626294670807760984270681506995086364519231581047880757556879290723585993188713340650699233799711551433458423370520968314258 | [
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[
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0
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[
0,
0,
60
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[
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[
1.12611,
0.993981,
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[
15.0178,
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8.73787
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[
14.9249,
1.3909,
10.7644
],
[
4.40931,
0.593987,
12.7675
],
[
1.25311,
2.17... | [
true,
true,
true
] | C51Cu288 | C17Cu96 | A96B17 | [
"C",
"Cu"
] | [
0.1504424778761062,
0.8495575221238938
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29,
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... | 339 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_897"
] | 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_1074419284048133762623293 | 1074419284048133762623293596913616391666538421008034408574682324330684723502240174607619751327938166481934409289147118473461700616560271440547363955282683 | 2025-04-16T17:32:57 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,339.17731 | [
[
-0.102839,
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[
0.031294,
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[
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[
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[
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[
-1.113861,
0.225614,
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[
... | [
[
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[
-0.013257,
0.118668,
0.043158
],
[
-0.012957,
0.043158,
0.082964
]
] | true | null | null | null | null | null | 6.429275 | 1.381347 | null | CO_6866758160767567381776239 | 6866758160767567381776239740860661145543959814589220330425072406316922419243982751029479726597802442559003580016070767111731400482287844138108127508475879 | 2309419714084781799586793175072549089184811245108753801392224283125513796972213222201017756656528370148416880600327852321650047576326944751935594992222205 | [
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[
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[
0,
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[
1.42107,
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[
0.0515419,
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[
0.013222,
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9.21624
],
[
0.841841,
1.57707,
11.4319
],
[
1.25311,
... | [
true,
true,
true
] | C44Cu288 | C11Cu72 | A72B11 | [
"C",
"Cu"
] | [
0.13253012048192772,
0.8674698795180723
] | [
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29,
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29,
29,
... | 332 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_162"
] | 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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