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2... | [
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[
-1.154279,
-1.133127,
1.302734
],
[
1.419771,
-0.549328,
0.565227
],
[
... | [
[
0.159107,
-0.055572,
0.001921
],
[
-0.055572,
0.150893,
0.008288
],
[
0.001921,
0.008288,
0.004669
]
] | true | null | null | null | null | null | 13.214727 | 1.464034 | null | CO_1244674456454873891104269 | 12446744564548738911042697274314545781057474899462700176491031221689792196386231427675536925561061461591568871336218081493826284754271064430965663901020386 | 3422478280654403850076638845524637047168018018126325292185308889722063501877368763646293340893527054037278911147583370567673329517901280234561408782558215 | [
[
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0
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[
0,
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0
],
[
0,
0,
60
]
] | [
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[
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],
[
1.37499,
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4.98037
],
[
14.7576,
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7.0508
],
[
0.0325426,
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9.01221
],
[
1.27667,
0.616363,
11.3847
],
[
1.25311,
2... | [
true,
true,
true
] | C44Cu288 | C11Cu72 | A72B11 | [
"C",
"Cu"
] | [
0.13253012048192772,
0.8674698795180723
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29,
... | 332 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_536"
] | 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_1259959146830302843756880 | 12599591468303028437568800280366075165835642581945678358262530293799901408802894193593684462115023696769113438320895410245852998997049308912489939967029762 | 2025-04-16T21:14:40 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,341.252973 | [
[
0.09993,
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[
0.062783,
0.181777,
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[
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0.033028,
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[
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[
0.272491,
1.005115,
0.24537
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[
0.957599,
-0.25298,
0.268551
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[
-0.4689... | [
[
0.15291,
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[
0.004928,
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[
-0.007465,
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0.03406
]
] | true | null | null | null | null | null | 8.609592 | 1.522922 | null | CO_7547131826635129792037998 | 7547131826635129792037998442762589383044311367575789101323548573794118962254386138144755356738613594175801552812398603390002333454806190284397349302915688 | 768868088694686190839769664004644554217291971846626969420951268783773737380023204975419357597658083519847187878510083899525513675796167826014947805881574 | [
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[
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[
14.8926,
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[
14.8628,
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[
4.95879,
3.08502,
12.5883
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[
1.25311,
2.17... | [
true,
true,
true
] | C46Cu288 | C23Cu144 | A144B23 | [
"C",
"Cu"
] | [
0.1377245508982036,
0.8622754491017964
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... | 334 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_758"
] | 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_7130451830583465513749315 | 7130451830583465513749315286403264590749507448423164284029440308488289013364281430599539214319199502865287355841046621220720524569697675618446728607678905 | 2025-04-16T18:04:50 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,417.085109 | [
[
0.036165,
0.008436,
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],
[
0.090843,
0.194274,
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[
-1.054707,
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0.573965
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[
0.77026,
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1.686019
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[
0.029568,
0.891635,
1.344028
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[
0.280732,
-1.367206,
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],
[
-0.5... | [
[
0.135283,
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-0.018102
],
[
-0.028352,
0.09474,
0.003216
],
[
-0.018102,
0.003216,
0.001057
]
] | true | null | null | null | null | null | 13.733711 | 1.577876 | null | CO_4312695195593528356652823 | 4312695195593528356652823806737769230186023803468047313477841746775403887528599771574595948011602435237162078720441250239298034788247535284048475612134687 | 3256766998153619555582558061515996671070416326350542182308228737447573356760011853567394459564182843376812461868322420756961460117527952042535504196025361 | [
[
15.027817947,
0,
0
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[
0,
17.3526203058,
0
],
[
0,
0,
60
]
] | [
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[
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],
[
1.30917,
0.875967,
4.89218
],
[
14.9958,
0.119584,
7.07744
],
[
14.8812,
1.40353,
9.29771
],
[
1.23853,
1.10158,
11.7794
],
[
1.25311,
2.17... | [
true,
true,
true
] | C53Cu288 | C53Cu288 | A288B53 | [
"C",
"Cu"
] | [
0.15542521994134897,
0.844574780058651
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29,
29,
29,
29,
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29,
29,
29,
29,
29,
29,
29,
... | 341 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_389"
] | 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_7152940143343219691795861 | 7152940143343219691795861676137117976663851298170481240146880724193924033134993194749765356821180702800354663336479215713024487894068635512743129633033087 | 2025-04-16T16:31:33 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,192.707049 | [
[
0.007422,
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0.139819
],
[
0.086332,
-0.03149,
-0.861377
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[
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0.756917,
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[
1.336165,
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0.242901
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[
0.252272,
0.299641,
0.57308
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[
0.505809,
-0.938633,
-0.866951
],
[
-0.3... | [
[
0.121529,
0.017466,
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],
[
0.017466,
0.091193,
-0.012429
],
[
-0.020329,
-0.012429,
0.023726
]
] | true | null | null | null | null | null | 7.742508 | 1.455286 | null | CO_4830535870578792583719240 | 4830535870578792583719240439174348346087239970851730218676186099579959235766375476453429453553843196077360095291849393736803557696661640026822940541285748 | 4134462369857842737826073993480745335307430195959989208959072917412091984776816261540919238872392650683388226209285329156591717702092253036916152515933511 | [
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0
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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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[
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],
[
1.28893,
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[
-0.0117415,
17.3204,
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[
0.0916308,
1.59875,
9.37934
],
[
2.60798,
0.019909,
11.1687
],
[
1.25311,
... | [
true,
true,
true
] | C33Cu288 | C11Cu96 | A96B11 | [
"C",
"Cu"
] | [
0.102803738317757,
0.897196261682243
] | [
29,
29,
29,
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29,
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29,
29,
29,
29,
29,
... | 321 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_942"
] | 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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