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[
0.622285,
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[
0.510609,
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[
-0.392... | [
[
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[
-0.068866,
0.180175,
0.004695
],
[
0.02036,
0.004695,
0.1215
]
] | true | null | null | null | null | null | 33.453305 | 1.897352 | null | CO_1126256978967140581904874 | 11262569789671405819048748246112257905264352782123225008617351973673545562239494769861737775011978819096403673469408783416091039423568120545992894536809277 | 11124721610905084351696216013510803926418720973461457661519153226199599873368070765951614208441439170807694844522754437349094541702728491445452436405071607 | [
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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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[
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[
1.312,
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],
[
1.25311,
2.17007,
... | [
true,
true,
true
] | C52Cu288 | C13Cu72 | A72B13 | [
"C",
"Cu"
] | [
0.15294117647058825,
0.8470588235294118
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... | 340 | 2 | 3 | [
1,
1,
1
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"Deposited_Carbon_Training_Set_352"
] | 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_1211302972741462982971231 | 12113029727414629829712319813174818714961687121138885981524840089827796547933552717071766069272676901939435424706711786239226994579823702615323445696766477 | 2025-04-16T20:50:01 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,264.02725 | [
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[
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[
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[
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[
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0.015077
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] | true | null | null | null | null | null | 9.176006 | 1.368049 | null | CO_1228952106903975821917831 | 12289521069039758219178318150135835322117124141448083713097819387376654950697903129637727556147631395473255944267695697933328190618474102663991540099627013 | 9435343132260695441087097112340784228902272790053752689334801225990900613854771471639726984387402730254230442736783266222921576840409129843618804458839613 | [
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[
0.0397611,
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[
15.0157,
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[
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2.... | [
true,
true,
true
] | C37Cu288 | C37Cu288 | A288B37 | [
"C",
"Cu"
] | [
0.11384615384615385,
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... | 325 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_794"
] | 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_1212485650331039854642597 | 12124856503310398546425978538335853612861324145688861588038099288602005201158936713536477256017240668000583846107598185784662032288558598291986261613962892 | 2025-04-16T16:10:41 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,341.668813 | [
[
-0.031076,
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[
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[
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[
0.822753,
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[
0.799739,
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[
-0.143502,
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2.297737
],
[
... | [
[
0.151761,
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],
[
0.002168,
0.13522,
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],
[
-0.003203,
-0.001356,
0.044583
]
] | true | null | null | null | null | null | 5.966146 | 1.361116 | null | CO_2220939803487801041107079 | 2220939803487801041107079009206916258555702955174497050757639452353400691653500639991526789032863470871304759583725936718951024092451982160056648448515307 | 12748949589241690149734967650168883761849445315020696261187320931556092253718792003015504420675017004905392582974139830794346406481784415014000113407920937 | [
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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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[
1.17301,
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[
0.0263005,
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7.20825
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[
14.9338,
1.71792,
9.43426
],
[
3.68991,
2.17547,
11.0961
],
[
1.25311,
2.17... | [
true,
true,
true
] | C47Cu288 | C47Cu288 | A288B47 | [
"C",
"Cu"
] | [
0.14029850746268657,
0.8597014925373134
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29,
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... | 335 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_765"
] | 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_1211979741217844558291858 | 12119797412178445582918583037789965152414281730796995995553318161250841012604189711543996639253370239225238376139706095089755074090957965367454849039394689 | 2025-04-16T21:37:17 | DS_j6w4ru800ukq_0 | 1 | CP2K | DFT-PBE+D3 | -1,770.51501 | [
[
-0.064688,
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[
0.055999,
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[
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[
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[
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[
1.095987,
-0.350204,
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],
[
... | [
[
0.214373,
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],
[
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0.164891,
0.013023
],
[
-0.063631,
0.013023,
0.08388
]
] | true | null | null | null | null | null | 12.486193 | 1.642947 | null | CO_1320345636362718862363310 | 13203456363627188623633103815380730317483470209733943297038707648102898323222159569055063794663083499686623611117039405940103730785232545378653069291157233 | 10350722830837231648571384242407485900217047542514369147038812820130270703988860266479899753424157669933092376972833250388205258617956739752153660747565053 | [
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[
0,
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0
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[
0,
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]
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],
[
1.4838,
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[
1.51187,
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[
14.7994,
1.57824,
10.5787
],
[
9.65595,
4.41271,
11.4207
],
[
1.25311,
2.170... | [
true,
true,
true
] | C93Cu288 | C31Cu96 | A96B31 | [
"C",
"Cu"
] | [
0.2440944881889764,
0.7559055118110236
] | [
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29,
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29,
29,
... | 381 | 2 | 3 | [
1,
1,
1
] | [
"Deposited_Carbon_Training_Set_1080"
] | 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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