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2... | [
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PO_1114932332680746920134632 | 11149323326807469201346324804652600170738446425212315191957601474237124393455862064745151952215256310608954444637125210707301554250044811057511866600719592 | 2025-04-16T16:02:31 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,450.044854 | [
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PO_1117899565184071521371004 | 11178995651840715213710049133170228736489094109722592269895384700914646233774594707549823326422866503168413354232409655012308780446536967001655794072210526 | 2025-04-16T16:07:34 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,425.690869 | [
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[
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2.... | [
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2.1... | [
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[
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[
0.330494,
1.010781,
1.03692
],
[
-0.53... | [
[
0.186545,
-0.009662,
-0.012367
],
[
-0.009662,
0.139207,
0.004656
],
[
-0.012367,
0.004656,
0.007299
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] | true | null | null | null | null | null | 8.704769 | 1.623782 | null | CO_2306083104733705784889811 | 2306083104733705784889811258001928486801764012135395407095077796072474159848960073534448224405882240334212122547193406157257828474465191178747003821713760 | 4697568662317741161032262202812298817957664600486509348392191911615043341671613154139147839384262120644807449612066280629531302268621879383094780748707637 | [
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0
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[
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0
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[
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[
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[
1.16797,
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[
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[
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[
12.3245,
16.976,
11.1944
],
[
1.25311,
2.1700... | [
true,
true,
true
] | C88Cu288 | C11Cu36 | A36B11 | [
"C",
"Cu"
] | [
0.23404255319148937,
0.7659574468085106
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... | 376 | 2 | 3 | [
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"Deposited_Carbon_Training_Set_1056"
] | 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_1159623544060973720789109 | 115962354406097372078910908004015855876653841693485918172299875737583533923555136199841630205671276512215747884806167897195919319094349574208239396109492 | 2025-04-16T18:48:00 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,198.319547 | [
[
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[
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[
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[
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[
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[
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0.338604
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[
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[
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[
-0.00951,
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] | true | null | null | null | null | null | 11.980911 | 1.328488 | null | CO_1576406765488942495029628 | 1576406765488942495029628649005199413853505428279113168178891880871410832200474522555672145866798850626139065441958299299211659180224108300297872163489373 | 7428947268013843882224666470997443071176913278487271453991429077352125666732908713385225308177922417222318295884311234507834458211700495646049886105009734 | [
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[
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[
1.04283,
0.461836,
11.1914
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[
1.25311,
2.... | [
true,
true,
true
] | C29Cu288 | C29Cu288 | A288B29 | [
"C",
"Cu"
] | [
0.0914826498422713,
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... | 317 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_732"
] | 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_6133634084440457969157203 | 6133634084440457969157203561727202013776508735272909118774347182130504089831785396331418390341840886189597158060197910865661239010027701895044391849738746 | 2025-04-16T15:45:17 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,657.956669 | [
[
-0.06508,
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[
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[
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[
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[
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0.312623
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[
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0.078392,
1.00051
],
[
-0.4... | [
[
0.151039,
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],
[
-0.010953,
0.153953,
-0.002303
],
[
-0.005644,
-0.002303,
0.024818
]
] | true | null | null | null | null | null | 9.021385 | 1.497839 | null | CO_7687953260796248032534255 | 7687953260796248032534255576012126815467073157882511005864945647001565224662434151923239171707151274463062907849793864683065987329158130043548341288061058 | 1183410577124450841923298054220102925725151349921987469129435105816844030460807133979562278901320378386616173792659846598460620029100606100573635680569757 | [
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0
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[
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0
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[
0,
0,
60
]
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[
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[
1.33775,
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4.89003
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[
0.0821642,
17.3706,
6.99442
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[
0.122625,
1.49446,
9.40722
],
[
14.5572,
17.273,
11.687
],
[
1.25311,
2.17... | [
true,
true,
true
] | C77Cu288 | C77Cu288 | A288B77 | [
"C",
"Cu"
] | [
0.21095890410958903,
0.7890410958904109
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29,
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29,
29,
... | 365 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_957"
] | 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_1160263309769440639748037 | 11602633097694406397480378963618821690881564276575848954691807777894608857209760492012523163337742727956961672273127182460801763668933148952615114528602381 | 2025-04-16T16:48:31 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,019.266356 | [
[
0.048876,
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[
0.020495,
0.029643,
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[
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[
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[
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[
-0.584176,
-0.25581,
-1.372037
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[
-... | [
[
0.143613,
0.012691,
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[
0.012691,
0.126926,
-0.001205
],
[
-0.007714,
-0.001205,
0.13765
]
] | true | null | null | null | null | null | 7.115892 | 1.243277 | null | CO_1031715920693219137460981 | 10317159206932191374609817265732813615896339997194009859613465445247734645488088225349706208545214700855848550572915127102437585282479548621233094879512525 | 4973600070342205243569733943947130057923617618978738029909327498250601223730893373801128731236522109207052877598572057828488575752469158688401947610256368 | [
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[
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0
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[
0,
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[
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[
1.24616,
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[
14.9085,
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[
0.115983,
1.51338,
9.06526
],
[
1.6673,
0.474475,
11.4601
],
[
1.25311,
2.17... | [
true,
true,
true
] | C3Cu288 | CCu96 | A96B | [
"C",
"Cu"
] | [
0.010309278350515464,
0.9896907216494846
] | [
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29,
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... | 291 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_34"
] | 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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