Datasets:
colabfit
/
Cu_FHI-aims_NPJCM_2021

Dataset card Data Studio Files Community
chemical_formula_hill
string
chemical_formula_reduced
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chemical_formula_anonymous
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software
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method
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cauchy_stress_volume_normalized
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dataset_nproperty_objects
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dataset_nconfigurations
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Cu16
Cu
A
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MD_1086845055867124744315202
2024-08-16T14:15:51
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2023-12-02T00:17:43
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CO_1000110855689732059469894
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
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{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
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FHI-aims
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2024-08-16T15:26:44
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PO_1501969259476333791175916
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2023-12-02T00:17:41
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CO_1000242695908843013272301
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
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MD_1086845055867124744315202
2024-08-16T15:26:44
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PO_6576262284505907084227493
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[]
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2023-12-02T00:17:44
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CO_1000276464764652742666107
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
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DS_39v8vn61tlzl_0
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Cu54
Cu
A
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DFT-PBE
null
[ [ 0.7035980022, 0.7225252707, 0.6845622247 ], [ 0.0443913078, -0.41123388110000003, -1.002565291 ], [ -0.1311840958, -0.13873900320000002, 0.0682019539 ], [ -0.1791052086, -0.0455798149, 0.1454914333 ], [ -0.015131917600000001, -0.0088554379, -0.3936810457 ], [ 0.22671444600000001, 0.4465510137, 0.1617541493 ], [ 0.4085856894, 0.07713759170000001, 0.3929107855 ], [ -0.0645424232, -0.5530689804, -0.6630151652 ], [ -0.7810687215000001, 0.3418860696, 0.35151372280000004 ], [ -0.7859078541000001, -0.1898046817, -0.030316279300000002 ], [ -0.3684459585, -0.07563683, 0.06528041300000001 ], [ -0.1702402032, -0.2288142129, 0.7218384137 ], [ 0.39488149640000003, -0.3199360028, 0.3221736256 ], [ 0.2927553643, -0.0428008956, 0.0952176598 ], [ -0.7836205299, -0.2464640525, 0.0313186879 ], [ 0.4218841593, 0.3681719605, 0.2687271834 ], [ 0.0007723490000000001, -0.31296126560000004, -0.4764983793 ], [ 0.49747569290000004, -0.2517884261, -0.2540964671 ], [ -0.16399290190000002, 0.1827649965, 0.1803006494 ], [ 0.4909778225, 0.0717017447, -0.6299550191000001 ], [ -0.0492400869, -0.9826410365, 0.21392003510000002 ], [ 0.0492742258, -0.2481350867, -0.3461753043 ], [ -0.1656843362, -0.5710720848, 0.0072704072000000005 ], [ -0.2828410292, 0.0835755042, 0.7091564372 ], [ -0.0386808736, 0.2589185965, -0.1971815697 ], [ -0.3512267871, -0.6149961205000001, -0.8423017484 ], [ -0.024804331500000002, -0.08310501070000001, -0.0976218122 ], [ 0.37001067600000004, -0.5160783293, 0.5346972239000001 ], [ 0.0933315952, 0.2511318488, 0.3320884434 ], [ 0.0447956229, -0.14238264250000002, 0.6122604203 ], [ -0.0768972307, -0.1138409586, -0.3978312748 ], [ -0.008279084400000001, 0.8379448144, 0.0127581724 ], [ -0.5566341027, 0.5884885834, 0.0950777082 ], [ 0.1606810451, 0.8828721907, 0.1635631231 ], [ 0.1312391607, 0.8729706788, 0.2273166883 ], [ -0.014104960100000001, -0.3063949434, -0.2963325089 ], [ -0.49914834760000004, 0.4258802284, 0.35905440250000004 ], [ 0.35134321490000003, 0.34341447070000003, -0.1786148841 ], [ -0.34514672500000004, -0.8421146576, 0.012095584500000001 ], [ 0.1999896042, 0.4396625979, 0.13327628960000001 ], [ -0.17066745160000002, -0.11199156040000001, -0.5498036602 ], [ -0.2154494217, 0.4563818274, -0.2379544654 ], [ -0.1044093925, -0.2288797126, -0.3621547872 ], [ 0.9502644539, 0.3096196755, -0.2761765912 ], [ -0.1841326745, -0.3962338398, 0.7595056311 ], [ 0.5881790161, -0.0005268241, -0.028324773100000002 ], [ 0.361001037, 0.285061587, -0.1004468313 ], [ -0.20100371960000002, 0.09605359100000001, -0.1932218545 ], [ -0.1842661174, -0.3816770138, -0.4897083138 ], [ -0.0998740337, -0.06815477340000001, 0.5031766589000001 ], [ 0.7563700468, 0.5421777677, 0.19120822340000002 ], [ 0.0691670125, 0.0326869891, -0.1859645172 ], [ -0.21283440520000002, -0.1442326364, 0.21938609890000002 ], [ -0.3791181158, -0.3394388834, -0.34515990700000004 ] ]
null
[]
null
null
null
-154.921946
null
0.62976
1.2189
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:05:06
2629809206268075742367348188384089966386732797076022290478697186939468054035667545955616701760733100747675162918249319417419803307939425044054391135796097
PO_2629809206268075742367348
{"dmin": 2.2750258401, "energy_corrected_per_atom": -2.8689249338, "energy_uncorrected": -154.9219464259, "w_energy": 2.549e-07, "w_forces": [2.7081e-06, 3.0933e-06, 6.4658e-06, 6.3788e-06, 5.8268e-06, 5.2716000000000005e-06, 5.0718e-06, 3.8475e-06, 3.6377000000000003e-06, 4.0685e-06, 5.8754000000000005e-06, 4.201e-06, 4.9422e-06, 6.1386e-06, 4.017000000000001e-06, 4.8578e-06, 5.0805e-06, 4.8942000000000005e-06, 6.16e-06, 4.0971e-06, 3.3428e-06, 5.6863e-06, 4.9730000000000005e-06, 4.2340000000000005e-06, 6.0787e-06, 3.0445000000000002e-06, 6.6188e-06, 3.9852e-06, 5.6948e-06, 4.8182e-06, 5.718600000000001e-06, 3.9543e-06, 4.0425e-06, 3.6744000000000003e-06, 3.6765000000000003e-06, 5.6957e-06, 4.3167000000000005e-06, 5.2869e-06, 3.6817000000000003e-06, 5.3808e-06, 5.0088e-06, 5.1335e-06, 5.6358e-06, 3.244e-06, 3.8080000000000002e-06, 4.9984e-06, 5.5102e-06, 6.1931e-06, 4.7425e-06, 5.3097e-06, 3.5381e-06, 6.47e-06, 6.0415000000000005e-06, 4.8848e-06], "hash": "4251762168421568304944667719004266267421132605526022427605918293165477877312241116921271131367567881638315907268625096514946619378087558199918236634822914", "id": "MD_4251762168421568304944667"}
MD_4251762168421568304944667
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10004399171901193513754335555972547066549743054815645456185304691661178006920448014729790731953530246139592015104686549912605851923686222650605606583056779
CO_1000439917190119351375433
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu3
Cu
A
[ 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
3
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -0.015227999999999998, -2.115925, -5.8514289999999995 ], [ -2.471275, -1.415044, -2.958316 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
12344250017212083899024556959715125949560471476783985015453645854661460944539667751167341809062045524953023824976919696627715449907382690872005979849822059
1
FHI-aims
DFT-PBE
null
[ [ -0.2659644278, -0.14941359, -0.31041728020000003 ], [ -0.41735116710000003, 0.1162044871, 0.48360769400000003 ], [ 0.6833155949, 0.0332091029, -0.1731904138 ] ]
null
[]
null
null
null
-0.96801
null
0.596735
0.705704
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:27:47
7606732353724775443111699129896928793243970406031295772023461147673093324712013904713073801341749348692141021985310011489023874648989678321630250898993706
PO_7606732353724775443111699
{"dmin": 3.8592102655, "energy_corrected_per_atom": -0.32266985740000004, "energy_uncorrected": -0.9680095721, "w_energy": 2.01e-08, "w_forces": [4.462e-07, 3.733e-07, 3.543e-07], "hash": "6231043002336634112579479601928763754446189746394712163136647670217798050345098083495396414745217210727991622405129701585073131487966413687118609484605036", "id": "MD_6231043002336634112579479"}
MD_6231043002336634112579479
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
1000585773346138184520423600180752096091408341314729992156965393730268307593674688702513738336391803058617835479573636775991383960156209464984330750401605
CO_1000585773346138184520423
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 5.164918, 0, 2.510975 ], [ -5.383145, 2.451923, 3.619866 ], [ 0, 0, 8.435705 ] ]
[ [ 0, 0, 0 ], [ -0.22871499990053532, 0.8558780000527708, 3.1809380001588674 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7091801553191459129824013142877391595106913805891486433053806061689793668536149065173135052845451625095017504695169547691308297701076043316287821791722643
1
FHI-aims
DFT-PBE
null
[ [ -0.0964759382, 0.1590299766, 0.1418896794 ], [ 0.0964759382, -0.1590299766, -0.1418896794 ] ]
null
[]
null
null
null
-2.839461
null
0.233946
0.233946
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:28:41
8226281257807985436955196065711045822550304237805831187118648137509120383283654315482297592605011425847701811002811311904306524194462498286055803465350736
PO_8226281257807985436955196
{"dmin": 3.3020000397000002, "energy_corrected_per_atom": -1.4197307224, "energy_uncorrected": -2.8394614448, "w_energy": 3.58e-08, "w_forces": [8.960000000000001e-07, 8.960000000000001e-07], "hash": "5938060011104688803595957154403867952977651845450401879215161833627549170450862428615378344926700879361059372898340833087410015592476213665463369006410850", "id": "MD_5938060011104688803595957"}
MD_5938060011104688803595957
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10008234475841986845868627896155531257056552846233535830744120109576967077178599249521651560928505782029063481479136585539122885905377606368359693573835835
CO_1000823447584198684586862
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 3.81 ], [ 2.33146, 0, 0.7966289999999999 ], [ 2.96484, 1.4480300000000002, 1.905 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
3396302466425752413476218613785285705187427106353946449856288638751910589461732679928637507682657832516333050664275954405170905807322591867809147709897883
1
FHI-aims
DFT-PBE
null
[ [ 0.5040089955, -0.0359391925, 0.6512679231 ], [ 0.09888517840000001, 0.0167419782, -0.606719978 ], [ -2.305479965, -3.8025808116, -3.0244778684 ], [ 1.7025857911000002, 3.8217780258, 2.9799299233000003 ] ]
null
[]
null
null
null
-3.643194
null
2.988452
5.377948
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:30:20
8835347774839107702770964403079294715293241567270010603111301470113253303985307826410026318083543811298419003591951761925152403178216412617990553500088739
PO_8835347774839107702770964
{"dmin": 1.9304008337, "energy_corrected_per_atom": -0.9107985975, "energy_uncorrected": -3.6431943898, "w_energy": 2.6800000000000002e-08, "w_forces": [4.217e-07, 5.139000000000001e-07, 2.37e-08, 2.59e-08], "hash": "1359113675787411717586587407373395201595526692692567810258634884340659927165695440336587731927530671875125870173111338140975064185015083729898468731586448", "id": "MD_1359113675787411717586587"}
MD_1359113675787411717586587
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10008432396959718279231230123442330589899308269550786466330256975947000370379747225049811017096277287358347051317743993120250287357601614431153590248275217
CO_1000843239695971827923123
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ 0.022834, 3.589149, 3.6593109999999998 ], [ 3.697531, 0.08256899999999999, 3.5762419999999997 ], [ 3.832121, 3.863965, -0.135803 ] ]
[ [ 3.6727000002480796, 0.1107729999676759, 3.577856000002339 ], [ 3.8478980000726613, 5.654249000100113, 1.7002829998238462 ], [ 5.72115000007786, 7.467670000183081, 5.3547900002440025 ], [ 1.877979999910761, 1.8914490000934645, -0.03613399998840871 ], [ 5.668370999852257, 5.6878980000185795, 3.5323199998429535 ], [ 1.9758619998860119, 3.7585679998317163, 1.8070119997485645 ], [ 3.8095719998791915, 5.546612999869018, 5.335765999684877 ], [ 3.825182999955128, 3.758587000120027, 3.4999819999077286 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9448910647142499730958423806372664032366189431298284356402737871304913355904679820297209950520836323452828400278050297267936717761739591080073743408789855
1
FHI-aims
DFT-PBE
null
[ [ 0.1903011208, -0.16379466110000002, 0.0613100212 ], [ 0.0970362376, 0.0813065768, 0.0699468607 ], [ -0.0941257483, 0.1136708577, -0.197070019 ], [ 0.1998156922, 0.0854342539, 0.0722186122 ], [ 0.07020263260000001, 0.1501538492, -0.2350011102 ], [ -0.1968806901, -0.2895497493, -0.2247644323 ], [ -0.1507114034, 0.0101730504, 0.14143439200000002 ], [ -0.11563784140000001, 0.0126058223, 0.3119256754 ] ]
null
[]
null
null
null
-29.229787
null
0.265225
0.416077
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:22:47
6274064304263752858957842745280983918472278241211724906715244943472271923130140208471601748998916544016473474717505476443753795195704247877991469272759597
PO_6274064304263752858957842
{"dmin": 2.4999889438, "energy_corrected_per_atom": -3.6537233496, "energy_uncorrected": -29.2297867966, "w_energy": 7.808e-07, "w_forces": [1.93292e-05, 2.0197900000000002e-05, 1.94419e-05, 1.95929e-05, 1.9045300000000002e-05, 1.7577400000000002e-05, 1.97737e-05, 1.8563100000000002e-05], "hash": "7457674895530255674732914841345261464378163547910670940652615776639918697099483939825184736929959130854296616299639443226866884253096252104903161586794778", "id": "MD_7457674895530255674732914"}
MD_7457674895530255674732914
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10008831233824881901087169988830280683799258454115845651514793945848384924306880306858953666982330031523854442669076619665040537824555236639608570709597354
CO_1000883123382488190108716
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu3
Cu
A
[ 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
3
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -6.59911, -1.31982, 1.31982 ], [ -1.31982, -1.31982, 1.31982 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
3910757158969527658553871577711083626594093628702004938441267977499043011283041795756562097176242590342941125954870010859519433701029556960288631495441776
1
FHI-aims
DFT-PBE
null
[ [ -0.28267196180000004, -0.2830967478, 0.2830967478 ], [ 0.029607799400000002, -0.0001061963, 0.0001061963 ], [ 0.2530641624, 0.28320294420000003, -0.28320294420000003 ] ]
null
[]
null
null
null
-2.621662
null
0.331154
0.490093
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:55:06
2723128858978936170697806519104240211175066294248027539224394904961649880718468519312531772808882457237482514103349868043357946874194418647132358838872920
PO_2723128858978936170697806
{"dmin": 2.2859952968, "energy_corrected_per_atom": -0.8738872054, "energy_uncorrected": -2.6216616161, "w_energy": 2.63e-08, "w_forces": [5.601e-07, 6.94e-07, 5.673000000000001e-07], "hash": "5321015912809393533436841706369510056921917693613593175847027136799402948448413994560857090353536937306842306500751381415594520749790066551712634474001854", "id": "MD_5321015912809393533436841"}
MD_5321015912809393533436841
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
10009884878553253863077642987240316808956927442926636338659002420631882934538287559721157635433971560627960210553300623525066251967205965799652959032173947
CO_1000988487855325386307764
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu5
Cu
A
[ 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
5
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -1.188046, -0.354998, -2.918671 ], [ 1.5665049999999998, 0.630112, -2.735829 ], [ -2.550035, -1.50873, -2.483644 ], [ -1.200518, -0.5436529999999999, 2.408341 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
2354912398006026445533664319304175078354835297075015795096120700315930019467342639926476466276153053714579563181081125314374617159666473055640733347938325
1
FHI-aims
DFT-PBE
null
[ [ -0.47929362300000006, -0.21113903150000002, 0.1011492506 ], [ 7.160923007, 5.6278012026, -1.5408306625 ], [ -1.0390090588, -0.3866739561, 0.5795343886000001 ], [ -6.2599933361, -5.3096193208999996, 2.0223451588 ], [ 0.6173730109000001, 0.2796311059, -1.1621981355 ] ]
null
[]
null
null
null
-5.050232
null
4.164177
9.23716
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:34:43
10271301579062945298554029671003042462982138382870336217953009447034786586365682048016470548354720065742027414856492695678827435268341587814201696492769885
PO_1027130157906294529855402
{"dmin": 1.8372152989, "energy_corrected_per_atom": -1.0100464093, "energy_uncorrected": -5.0502320465, "w_energy": 2.8300000000000002e-08, "w_forces": [5.814000000000001e-07, 8.7e-09, 2.912e-07, 1.03e-08, 2.658e-07], "hash": "226361256446548543082041568666675073058419754552291764423711421224278863938284185715435121632345701221764463256453192984613845623289239669553548349276725", "id": "MD_2263612564465485430820415"}
MD_2263612564465485430820415
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10010085678058203248799161786585638474336813307337655092765381000922198766857740596497934494298789853959993809222497112386042682268565053783491678742747516
CO_1001008567805820324879916
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.9329400000000003, 0, 2.9329400000000003 ], [ -1.4664700000000002, 1.4664700000000002, 4.39941 ], [ -2.9329400000000003, 2.9329400000000003, 5.86588 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
4809658916650822312747464971857668254778550199991231472726943903685588494941064123930930253867234905074808675480222152246842053042068490965752639629788872
1
FHI-aims
DFT-PBE
null
[ [ 0.40774850830000003, 0.0158600608, 0.47654683200000003 ], [ -0.47654683270000003, 0.015860061300000002, -0.40774850770000004 ], [ -0.7168134505, 0.7592497323, 0.7168134497 ], [ 0.7856117749, -0.7909698545, -0.785611774 ] ]
null
[]
null
null
null
-2.916491
null
0.971279
1.36382
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:14:41
3874389472863342443726395547674840930398945155715850739412742286706160805252295761537720846164530641027673576874809233487191139643437479037282617571747791
PO_3874389472863342443726395
{"dmin": 2.5400005478, "energy_corrected_per_atom": -0.7291226617000001, "energy_uncorrected": -2.9164906468, "w_energy": 2.44e-08, "w_forces": [4.6280000000000004e-07, 4.6280000000000004e-07, 2.476e-07, 2.255e-07], "hash": "9327039197777935230796700477882081624688431829661050127088221823685954776064089823200462409192984854339878375448706320781931932399047815317150475816373446", "id": "MD_9327039197777935230796700"}
MD_9327039197777935230796700
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10011290865093529929885708281205685794508764891329501423972311018448985404501424008532942795543705047674292435780970932362560423282351086586796733152365892
CO_1001129086509352992988570
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 4.66973, 2.33487, 2.33487 ], [ 0, 7.0046, 2.33487 ], [ 7.0046, 4.66973, -2.33487 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
6872115069755871855986626292301999795449991149912619392816884453406777898655991778537361714103876903368471469793675851473488487546740110743978511541779833
1
FHI-aims
DFT-PBE
null
[ [ 0.056684937500000004, 0.0303993312, 0.0292255752 ], [ -0.0356485394, 0.0073090539, -0.08547488240000001 ], [ 0.007402427400000001, -0.0093960464, -0.000798145 ], [ -0.0284388255, -0.0283123386, 0.0570474522 ] ]
null
[]
null
null
null
-0.079612
null
0.061321
0.092899
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:21:16
5045350360678917895690195880033290001990088730779205202337434713286358582094650041177127304303444100403733877057891317225939910131866918767463271633644108
PO_5045350360678917895690195
{"dmin": 5.7192319508, "energy_corrected_per_atom": -0.0199030912, "energy_uncorrected": -0.0796123648, "w_energy": 1.7600000000000002e-08, "w_forces": [4.6190000000000003e-07, 4.603e-07, 4.6420000000000004e-07, 4.6200000000000003e-07], "hash": "711193413210944324506823521652993735973755351319334040671785393965042828894931103928896533897142903677789317675704245861507821024276394814397068348618131", "id": "MD_7111934132109443245068235"}
MD_7111934132109443245068235
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10011858629476241380019704183539106620134908398305591694131866735921475197676624760950160046302914381095677738195780889664562608867758113233741562777025281
CO_1001185862947624138001970
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -5.05932, -5.05932, 1.6864400000000002 ], [ -3.37288, -6.74576, 3.37288 ], [ -6.74576, -3.37288, 3.37288 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
1136794948520140259389705680403081936996391656522563965176996587641944993805077387040107375947637585688881591972350852511743822576043235425800399067862942
1
FHI-aims
DFT-PBE
null
[ [ -0.0005245546, -0.0005245547, 0.0001176001 ], [ 0.0006963101, 0.0006963077, 1.3911260226 ], [ -0.6654957838000001, 0.6653240297, -0.6956218120000001 ], [ 0.6653240283, -0.6654957827, -0.6956218107000001 ] ]
null
[]
null
null
null
-2.774535
null
0.933083
1.391126
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:30:16
4035556621369708759922625816140390773109954139344571264488514417467065683882862973908999373929616408787575986559357453130225245197366029590022090997351033
PO_4035556621369708759922625
{"dmin": 2.9209997639000003, "energy_corrected_per_atom": -0.6936338472, "energy_uncorrected": -2.7745353888, "w_energy": 2.4000000000000003e-08, "w_forces": [6.335000000000001e-07, 2.1580000000000001e-07, 2.674e-07, 2.674e-07], "hash": "8220981702239792340253265723292893563906746393005337657478301196213104155847198954325364920993538911890700884442326914148489398995565791608575052763370350", "id": "MD_8220981702239792340253265"}
MD_8220981702239792340253265
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
10014283503803223687991645620990853821405799973460007318941999709991850366644118906865549350124108149820106827396035376526712854794086862387226192629889323
CO_1001428350380322368799164
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu16
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
16
[ [ 2.788828, -5.453094, -0.114358 ], [ 2.789843, 5.607639, -0.168985 ], [ -0.14105399999999998, 0.180505, 10.130326 ] ]
[ [ 2.6792099998556744, -5.170992999984403, 9.891900999861466 ], [ 4.040251999999832, 3.004207000263888, 9.898098000151585 ], [ 3.933740999962016, -2.533233000185367, 9.919386999574742 ], [ -0.025730000078451592, 0.0962729999534909, 5.184733999791174 ], [ 2.6167540000676395, 0.2434999997031914, 9.908070000425486 ], [ 3.9908330000050456, 3.026596000474236, 4.950248999723093 ], [ 1.3625880001055943, 2.906578999870305, 4.922747999624515 ], [ 2.8456180000091624, 0.1410500002226558, 5.062358000346554 ], [ 2.6580309999838687, 3.9405459996105963, 2.33773100031412 ], [ 4.118271000084289, 1.057716999818868, 2.4416540001689313 ], [ 1.3764989999642423, 1.0397639995816645, 2.5592630001144134 ], [ 2.6559339999403604, 4.010429000167086, 7.32632399951611 ], [ 2.6716229998481147, -1.6238529998684994, 2.393651000209618 ], [ 4.040992000044663, 1.2934700001683843, 7.298303999843809 ], [ 1.3054170000875964, 1.2182869999063224, 7.421227999706082 ], [ 2.797268000050995, -1.4928479998215733, 7.474408000208974 ] ]
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1
FHI-aims
DFT-PBE
null
[ [ -0.0186803331, 0.1475222195, -0.0476910389 ], [ 0.0216492601, -0.007429862000000001, -0.010452011300000001 ], [ -0.013056596600000001, -0.0433730119, -0.0366504354 ], [ 0.0092434269, -0.022378035100000002, 0.030273154200000003 ], [ 0.0199892397, 0.027083683, -0.053261720400000004 ], [ 0.0684649397, 0.0226532693, 0.092460708 ], [ -0.0529933359, 0.0543136898, 0.050719152 ], [ -0.0573603696, 0.0739181783, 0.029920079800000002 ], [ -0.023514112, 0.0082431207, 0.0672352802 ], [ 0.0122650099, -0.1262024854, 0.0609309835 ], [ -0.031068941000000003, -0.0599586639, 0.038923893200000004 ], [ 0.0556590058, -0.027900921300000003, -0.15740155020000002 ], [ 0.05971358, 0.0512559919, -0.031492201500000004 ], [ 0.0380780354, -0.0943975148, -0.0255467093 ], [ -0.0058479038, -0.0356773149, 0.0134498787 ], [ -0.0825409055, 0.032327656600000004, -0.0214174626 ] ]
null
[]
null
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MD_1086845055867124744315202
2024-08-16T14:46:42
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PO_3080343690633519454674549
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MD_3564567560951000063172715
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
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CO_1001575729291666566933549
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
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1,039.699982
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2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ -4.570053, 4.595407, 4.905225 ], [ 5.238816, -4.611136, 5.1403 ], [ 4.822803, 5.170995, -5.216243 ] ]
[ [ 0.4307669998045897, 9.582262999834008, -0.14964399976176046 ], [ 2.758614000320499, -2.110539999942877, 7.788065000154959 ], [ 2.6647869998973817, -2.26998099972744, 2.758009999619753 ], [ 3.240050000124373, 2.4487500000780122, 7.23937799993393 ], [ 0.2348099998592931, 0.1508050002162602, 4.929118000222729 ], [ 0.28447299947172006, 4.890981000025552, -0.20947599981024762 ], [ 5.227436000150523, 0.4331220003234153, 0.0357689995640828 ], [ 2.6898879998139966, 2.4549769999332804, 2.2875309997788245 ] ]
[ true, true, true ]
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3
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1
FHI-aims
DFT-PBE
null
[ [ 0.2902732904, -0.3121087778, -0.13336131040000002 ], [ -0.2843832246, 0.15192685920000001, 0.3488383755 ], [ -0.10287429840000001, 0.019329277000000002, 0.0276660318 ], [ 0.12759456800000002, -0.041275473300000004, -0.1750530803 ], [ 0.0149549955, 0.048309455300000005, -0.0716693303 ], [ -0.0343988685, 0.1154686551, 0.0710365605 ], [ 0.0291346969, 0.1490364781, 0.059586112600000005 ], [ -0.0403011592, -0.1306864735, -0.1270433593 ] ]
null
[]
null
null
null
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null
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MD_1086845055867124744315202
2024-08-16T14:45:59
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PO_1011536021234214157649130
{"dmin": 3.6271937713, "energy_corrected_per_atom": -0.692431742, "energy_uncorrected": -5.5394539356, "w_energy": 2.4000000000000003e-08, "w_forces": [5.279000000000001e-07, 5.166000000000001e-07, 6.258e-07, 6.038e-07, 6.283e-07, 6.210000000000001e-07, 6.167000000000001e-07, 6.118e-07], "hash": "5906701349531754124578501215862534874524635618806711570435858104072921214424016422830227848421983842172008276499181767471290087502850959878777876736711171", "id": "MD_5906701349531754124578501"}
MD_5906701349531754124578501
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
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CO_1002005290137925870554874
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.63965, 2.63965, 0 ], [ -2.63965, 0, -2.63965 ], [ -1.31982, -1.31982, 3.95947 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ -0.0662458583, 0.3953923925, -0.2628695446 ], [ -0.4512485055, -0.4555642901, 0.0025473987 ], [ 0.4524424423, -0.0037515496, 0.4545012826 ], [ 0.0650519214, 0.0639234471, -0.1941791367 ] ]
null
[]
null
null
null
-1.381329
null
0.494119
0.641319
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:13:20
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PO_1041671503001450521506584
{"dmin": 3.7330288299000003, "energy_corrected_per_atom": -0.34533228800000004, "energy_uncorrected": -1.3813291518, "w_energy": 2.03e-08, "w_forces": [4.3600000000000004e-07, 3.8e-07, 3.8e-07, 5.126e-07], "hash": "10985653102713238740813093512017009179849452106376880938146476889352677909086372798761238372436203282263166328067690657107151227008448400870115250284651813", "id": "MD_1098565310271323874081309"}
MD_1098565310271323874081309
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10022395171070889915315635319784281382992672188712925932296918623411230770780131699429531493213491018216198376340536903156410126802527592999855510398796751
CO_1002239517107088991531563
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.97566, 1.97566, 0 ], [ -3.9513100000000003, 3.9513100000000003, 0 ], [ 0, 1.97566, 5.92697 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ 1.0556042087, 1.0808606159, 0.0044749239 ], [ -1.0718814832, -1.0665081586, 0.0043787554 ], [ 0.015617050300000001, -0.0132604941, 0.001199046 ], [ 0.0006602243, -0.0010919631, -0.0100527253 ] ]
null
[]
null
null
null
-1.98641
null
0.763389
1.512081
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:27:30
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PO_1027797610843723020804019
{"dmin": 2.7940051666, "energy_corrected_per_atom": -0.49660258820000003, "energy_uncorrected": -1.9864103528000001, "w_energy": 2.18e-08, "w_forces": [1.7530000000000001e-07, 1.751e-07, 5.753e-07, 5.755e-07], "hash": "7942039411890568352119809491902003168797544058050816951110279880811422246617596283099077640844539399101140163457723599004988986350132092149979140586374403", "id": "MD_7942039411890568352119809"}
MD_7942039411890568352119809
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10022600809709673823807689990250951139934252101193583446657571626983303572848377137522488198965908804896388518355884478771693539377543779552984711256313501
CO_1002260080970967382380768
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.4125, 1.70625, 1.70625 ], [ 6.82499, 0, 0 ], [ 1.70625, 3.4125, 1.70625 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
269163087522849677805817411179861068991641598493479770777037217306808565827594956526286268362488914619642626832211954997851696492752856595685346279623943
1
FHI-aims
DFT-PBE
null
[ [ 0.17437785, 0.22005369090000002, 0.13804744100000002 ], [ -0.5390009924, 0.4932453183, -0.1784098071 ], [ -0.2095551749, 0.1120548905, 0.1172117533 ], [ 0.5741783173, -0.8253538997000001, -0.0768493871 ] ]
null
[]
null
null
null
-2.821607
null
0.584574
1.008363
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:13:39
6215067680969466455467168440360528476777838068804080346183876695455309065248892228663402798263861254700037661408972416901804811830943218083416939000995110
PO_6215067680969466455467168
{"dmin": 2.4130018908, "energy_corrected_per_atom": -0.705401696, "energy_uncorrected": -2.8216067838, "w_energy": 2.41e-08, "w_forces": [5.804e-07, 4.0700000000000003e-07, 5.955000000000001e-07, 3.16e-07], "hash": "12755631731549104102727774729571954135795517097320838990100678950709780350943028445615461684781929450333563246737804506734960584584657853195116801137436313", "id": "MD_1275563173154910410272777"}
MD_1275563173154910410272777
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10022776028115080974861208176393021145760053332002720881239265305106892166149707576980978340496984682038924171841592268264501165676650068976458286090259567
CO_1002277602811508097486120
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 3.81 ], [ 1.8674300000000001, 0, 0.489035 ], [ 1.311, 1.5013100000000001, 2.36167 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ -4.7382195861, 0.1509878589, -1.1820174876 ], [ 0.6036349584, 0.7202364711, -0.5056442658 ], [ 4.8316971767, 0.1717970916, 1.4446450913 ], [ -0.6971125490000001, -1.0430214216, 0.24301666200000002 ] ]
null
[]
null
null
null
-5.236524
null
3.069183
5.04597
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:35:35
11359968361626991732367334634989613475890325907275384280528765030046138236564089902360720970180080989722842024741123322666951857874669312267757836212868409
PO_1135996836162699173236733
{"dmin": 1.930401522, "energy_corrected_per_atom": -1.3091310892, "energy_uncorrected": -5.2365243568, "w_energy": 3.35e-08, "w_forces": [3.56e-08, 4.135e-07, 3.34e-08, 3.3590000000000004e-07], "hash": "9324681447162114157920778750971964840604419249519373833569586806777808401730053948066460189133361127863852549885822449779233555601825899744871043238202272", "id": "MD_9324681447162114157920778"}
MD_9324681447162114157920778
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10023413160493796222687543420203911798579739288817817447991838004197274638911715172285799386027763796510985509652989142148753215186561157241667491911023719
CO_1002341316049379622268754
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 4.39941, 1.4664700000000002, 1.4664700000000002 ], [ 0, 2.9329400000000003, 5.86588 ], [ 1.4664700000000002, 4.39941, -1.4664700000000002 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
2223791592402283872096907714663960162144202854341324872292520685011483926471549956130573409842895722887569834787535690860600639048519558598416975887769498
1
FHI-aims
DFT-PBE
null
[ [ 0.2142411289, 0.21911454930000002, 0.0040476723 ], [ -0.2232037928, 0.0050256915, -0.1014227271 ], [ 0.0074389613000000005, -0.0053084037, -0.0119214765 ], [ 0.0015237025, -0.2188318371, 0.1092965313 ] ]
null
[]
null
null
null
-0.356254
null
0.202832
0.306475
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:15:01
6809360994090985272301758035842870404614660514758239563293250983858916524186014943215089914527613448544511961923483825333947487662305730888105028767276400
PO_6809360994090985272301758
{"dmin": 4.8637307563, "energy_corrected_per_atom": -0.08906357200000001, "energy_uncorrected": -0.3562542878, "w_energy": 1.81e-08, "w_forces": [4.372e-07, 4.512e-07, 4.782e-07, 4.513e-07], "hash": "3875518964622196678542331237488440784223850774079097884917821194587596440445655537211552720300159356241999552364236549761565925514701634187430684506914199", "id": "MD_3875518964622196678542331"}
MD_3875518964622196678542331
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10023877857949927466525213330668140531794132987527885276658814313095737711162163261798449337924297983591350949040087500805217653086937701676882320517721907
CO_1002387785794992746652521
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 4.038481, 0, -0.454714 ], [ 2.8450800000000003, 6.15827, 2.874902 ], [ 0, 0, 7.912535 ] ]
[ [ 0, 0, 0 ], [ 2.65972299987044, 0.635618999906992, 3.648266000333755 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10095637411977193059612271946123230047188712728663742968669306464531334737262837785701487044309400768509240119290566841756764427397758380047189352455712302
1
FHI-aims
DFT-PBE
null
[ [ -0.0538941729, 0.0882414943, -0.0425133875 ], [ 0.0538941729, -0.0882414943, 0.0425133875 ] ]
null
[]
null
null
null
-1.13296
null
0.111797
0.111797
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:34:12
3011081675884846963827740483446435442786378713193176056617763978798890465243363895990439665231523825226028703286471750747583198964432075396703592389462954
PO_3011081675884846963827740
{"dmin": 4.0639997059, "energy_corrected_per_atom": -0.566480061, "energy_uncorrected": -1.132960122, "w_energy": 2.25e-08, "w_forces": [5.878e-07, 5.878e-07], "hash": "2566140354265948272130082092525129129178761720381203237207673302003070100112055423095525167744563872869230235182729154051453217031630201103862259254567947", "id": "MD_2566140354265948272130082"}
MD_2566140354265948272130082
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10024309685076734088202347495293636564235084377118382138475878538109105433366241893975970233602032520235331419087875339748650995629106213050738765678483216
CO_1002430968507673408820234
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 4.790805, 0, 0.908798 ], [ -6.91849, 4.673339, -2.065783 ], [ 0, 0, 10.986336 ] ]
[ [ 0, 0, 0 ], [ -4.203766999606356, 3.2471889998009305, 2.6586620002382526 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10284174710369273541363002789013993217098032371044735244085963324176160958449475394264169662397132479924046901335439697365253583880319655380361047226233144
1
FHI-aims
DFT-PBE
null
[ [ -0.0666733479, -0.006541698800000001, 0.2215495012 ], [ 0.0666733479, 0.006541698800000001, -0.2215495012 ] ]
null
[]
null
null
null
-0.528807
null
0.231457
0.231457
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:44:49
9886324154468049599886547121729485671471242799215140997264107879229238184343488799710302159448520986334337777866703993538168311018624222050380036235635037
PO_9886324154468049599886547
{"dmin": 4.5719998165, "energy_corrected_per_atom": -0.2644036625, "energy_uncorrected": -0.528807325, "w_energy": 1.96e-08, "w_forces": [4.906e-07, 4.906e-07], "hash": "8452164715390891404837986602350947975619531587340931283048568473547522280973598241893093352889933898624298600144461150989467487475311727804748181189097126", "id": "MD_8452164715390891404837986"}
MD_8452164715390891404837986
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10025222203962048941100676747800865240160256350755698735557088086374302953118597229219917432208876790405658910387884583022219103476155984363210975106498153
CO_1002522220396204894110067
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 1.19583, -2.105606, -0.043383 ], [ 1.234994, 2.103431, -0.047443 ], [ -0.11889000000000001, -0.07226199999999999, 7.9957840000000004 ] ]
[ [ 2.2996699999870795, -0.06667099999499015, 7.871322000308797 ], [ 1.152669000026873, 0.6585259999529247, 5.943022000061042 ], [ -0.046473999966090807, -0.052117999956585, 4.043227999781579 ], [ 1.2146660000232816, -0.7285409999353187, 1.9880379997826665 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10612679487697121464885262280493435110489987576069989860233654054533998851404398715710907650264483243747021195895133055953401973462750689344554741930826304
1
FHI-aims
DFT-PBE
null
[ [ 0.1392691621, -0.0301671667, 0.6739039633 ], [ -0.0439899138, 0.0088374827, 0.1822004786 ], [ -0.0016858022, 0.0483944445, -0.4841979777 ], [ -0.0935934461, -0.0270647605, -0.3719064643 ] ]
null
[]
null
null
null
-14.104239
null
0.43688
0.688805
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:24:52
4951416716544325817302923936994064571924710516909426843464248971732810080136102823348327594512441537766771243039414625330535876064680441538681409836475886
PO_4951416716544325817302923
{"dmin": 2.3563055981, "energy_corrected_per_atom": -3.5260596272, "energy_uncorrected": -14.1042385088, "w_energy": 6.202e-07, "w_forces": [1.11084e-05, 1.58218e-05, 1.3243e-05, 1.42697e-05], "hash": "11581522649025552861908886635015470285227122139973192528982454836828122461655348172690376439028313217906245236857211761669469967396558599824197658620594507", "id": "MD_1158152264902555286190888"}
MD_1158152264902555286190888
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10025853668826698677536200777089822946639028613913046910504977781776050502700488306398694949201232880401147954305737691333088993543201310695951861288680813
CO_1002585366882669867753620
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu6
Cu
A
[ 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
6
[ [ 2.3368, 0, 0 ], [ 0, 2.3368, 0 ], [ 0, 0, 11.56657 ] ]
[ [ 0, 0, 0 ], [ 1.1684, 1.1684, 1.6523669999273851 ], [ 0, 0, 3.3047339998547702 ], [ 1.1684, 1.1684, 4.957100999782155 ], [ 0, 0, 6.609469000217845 ], [ 1.1684, 1.1684, 8.26183600014523 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7195404806657569809993995812009322852399730154189434542331589153601745944685584801572856055612983470184545097503560415082419920690921339290984968599701205
1
FHI-aims
DFT-PBE
null
[ [ -9.540000000000001e-8, -3.97e-7, -2.7801405422 ], [ 4.855e-7, -7.89e-8, -0.3471030104 ], [ -1.421e-7, 2.648e-7, 0.0087843936 ], [ 4.562e-7, 2.959e-7, -0.008785779300000001 ], [ -5.481e-7, 3.7900000000000005e-7, 0.3471027618 ], [ -1.561e-7, -4.639e-7, 2.7801421765 ] ]
null
[]
null
null
null
-18.679199
null
1.045343
2.780142
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:34:53
11369253586059549952432288522056981752140175315819394601512233298576764731162090415733403869401907108770449441306349272807281392637158170918634025062137206
PO_1136925358605954995243228
{"dmin": 2.3367999107, "energy_corrected_per_atom": -3.1131997879, "energy_uncorrected": -18.6791987272, "w_energy": 3.3940000000000003e-07, "w_forces": [1.0269e-06, 8.0001e-06, 8.963300000000001e-06, 8.963300000000001e-06, 8.0001e-06, 1.0269e-06], "hash": "2326390154606995389000263256686839232489546951077363824287338772281110150976987060680577360756810739226476875482829155444250274041304582180150376276972406", "id": "MD_2326390154606995389000263"}
MD_2326390154606995389000263
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10028354516840129797557094947574904890749338975489824533521522174514891796078969276333740561567372146620816030294868691033532039165375893206163664121863860
CO_1002835451684012979755709
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 5.38815, 1.7960500000000001, 0 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ 0.0789681891, 0.026322729700000002, -2.076920636e-26 ], [ -0.0789681891, -0.026322729700000002, -2.076920636e-26 ] ]
null
[]
null
null
null
-0.04157
null
0.08324
0.08324
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:14:49
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PO_1326114012499540553626878
{"dmin": 5.6796087915, "energy_corrected_per_atom": -0.0207847896, "energy_uncorrected": -0.0415695792, "w_energy": 1.7600000000000002e-08, "w_forces": [4.6120000000000003e-07, 4.6120000000000003e-07], "hash": "12150289717638192166157652305686805803102797561910486858375798923915953103586671740320164047882024271992341511011404354200188407088360912574074569120885845", "id": "MD_1215028971763819216615765"}
MD_1215028971763819216615765
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
1002966295340552306380986650332487024328330796543948799100316027482536269523301144478353363122395417590124565980561235706816678314590633355049125604438791
CO_1002966295340552306380986
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 6.845681, 0, 12.913264999999999 ], [ -10.544854, 8.324828, -10.38399 ], [ 0, 0, 19.586501 ] ]
[ [ 0, 0, 0 ], [ -2.304053000226642, 3.400416000227373, 13.780550999436281 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ -0.0038892497000000002, 0.00035649470000000003, -0.0037791553000000003 ], [ 0.0038892497000000002, -0.00035649470000000003, 0.0037791553000000003 ] ]
null
[]
null
null
null
-0.001866
null
0.005435
0.005435
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:11:47
10813600858236594685474666587468195771326438941036011083950445127601796936863114041706252058711949068372061168788032804753750690829905135135072119811713736
PO_1081360085823659468547466
{"dmin": 7.1120000423, "energy_corrected_per_atom": -0.000932878, "energy_uncorrected": -0.001865756, "w_energy": 1.74e-08, "w_forces": [4.6050000000000003e-07, 4.6050000000000003e-07], "hash": "12828671961364701210455126759053382550356622275061609406442675562397271921598229535254852735512145042725530816109051427546297480602962408112080779274345200", "id": "MD_1282867196136470121045512"}
MD_1282867196136470121045512
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
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CO_1003139145694785121890113
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 9.619774, 0, -2.33305 ], [ 7.060126, 11.255104, -5.354512 ], [ 0, 0, 16.023354 ] ]
[ [ 0, 0, 0 ], [ 4.5712880003121015, 5.288765999757901, -1.3087499993375813 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11516601810508770264959791506484958906350898667604679241868302323686461880172310226970556192321956377087998587068711295726195125716708987659362776542642963
1
FHI-aims
DFT-PBE
null
[ [ 0.0007570227, 0.0037364684000000003, 0.0006194256 ], [ -0.0007570227, -0.0037364684000000003, -0.0006194256 ] ]
null
[]
null
null
null
-0.003211
null
0.003862
0.003862
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:14:40
2607757221998573414227941534836162298889775897501514087216528669273573756381686644137277552976746220057703699291807605970527039804640983323125136279173128
PO_2607757221998573414227941
{"dmin": 7.1120001648, "energy_corrected_per_atom": -0.0016057182, "energy_uncorrected": -0.0032114364, "w_energy": 1.74e-08, "w_forces": [4.6060000000000003e-07, 4.6060000000000003e-07], "hash": "4024921562216401617966750472084396856320931132852569891639293111535945228335929721261318064585846893799021781847123816611579793341592393697291490076354475", "id": "MD_4024921562216401617966750"}
MD_4024921562216401617966750
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10033712753587532404114014339583900019560932662182442995172573339604009591466492072951436252983845236048204905394346700969826190611264239404686736615817494
CO_1003371275358753240411401
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.63965, 0, 2.63965 ], [ 1.31982, 1.31982, 1.31982 ], [ 1.31982, -1.31982, -3.95947 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ 0.1917716472, -0.0990875858, -0.2831702298 ], [ -0.15075326220000002, 0.1183875885, -0.108705566 ], [ 0.0882288432, -0.1368616442, 0.06955220520000001 ], [ -0.1292472281, 0.11756164150000001, 0.3223235907 ] ]
null
[]
null
null
null
-4.249965
null
0.28003
0.366631
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:57:16
8787479109570702505953988299688748834591617167355093738400098591827648754883449390973368875544129757765221890545418580800927432293242733445794802712739923
PO_8787479109570702505953988
{"dmin": 2.2859952968, "energy_corrected_per_atom": -1.0624913492, "energy_uncorrected": -4.2499653968, "w_energy": 2.9100000000000002e-08, "w_forces": [6.821e-07, 7.329e-07, 7.452e-07, 6.775e-07], "hash": "12122948205276619824629481027336930991257764547981041778618574828870359280833004009950888466202281287749699916737226151554641672016329273032736176665143129", "id": "MD_1212294820527661982462948"}
MD_1212294820527661982462948
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10033954048570690643129434217216067938511657876055989632073380265978632616689743248175390240528846251397952514255701702212810750501799299302551493824116244
CO_1003395404857069064312943
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu16
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
16
[ [ -0.134979, 7.44572, 7.364452 ], [ 7.052149, -0.407093, 6.854973 ], [ 7.066062, 7.381959, 0.491894 ] ]
[ [ 6.983550000112384, 7.179415000493492, 14.096762000013443 ], [ 6.914422999707777, 3.3185829994133043, 10.452357999684365 ], [ 3.4738169997055466, 7.36469199990819, 10.670293999748125 ], [ 10.51618699956488, 10.789723000024962, 14.330055000155449 ], [ 10.514252000353132, 10.891440999972485, 7.735596000297239 ], [ 10.385307000629123, 7.058911999977505, 10.641634999936498 ], [ 6.795627999342454, 10.844775999670755, 10.932082999695576 ], [ 6.928971000312122, 7.269113000267045, 7.373755000318838 ], [ 1.766198999602073, 1.8600529997983177, 1.7304479998589468 ], [ 1.603259999860749, 5.440669999960255, 5.607364999799838 ], [ 5.127008999699227, 1.7426600002575265, 5.1454290000313785 ], [ 5.293987000020543, 5.6435260001564345, 2.000482000148906 ], [ 5.1081660006489695, 5.220322000551714, 8.866147000580884 ], [ 5.31872199938055, 9.13143200001154, 5.785690000049751 ], [ 8.66603799995186, 5.363712000234825, 5.438990999736469 ], [ 8.603454000027378, 9.138402000425101, 9.239799000309594 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ -0.0171073728, -0.0891156578, 0.21580684590000002 ], [ -0.1412608941, 0.019524196100000002, 0.1354408409 ], [ -0.1072710865, 0.1747438532, 0.13152670460000002 ], [ -0.1413740154, 0.0049159793000000005, 0.1754291238 ], [ -0.08582105620000001, 0.1504475798, 0.15935380840000002 ], [ -0.0627918434, 0.035679444500000004, 0.0140792793 ], [ -0.0788930325, -0.09643296350000001, 0.0939269985 ], [ -0.1687017902, 0.1196976559, -0.0875629059 ], [ 0.1052433354, -0.0965345475, -0.1588828253 ], [ 0.025487888400000002, 0.045573509000000005, -0.0823831913 ], [ 0.1664557828, -0.0428931166, -0.2967434432 ], [ 0.031265242900000004, -0.027906734500000002, -0.1360374616 ], [ 0.0449672143, -0.14613231270000002, -0.1233547031 ], [ 0.196551992, 0.0101568881, -0.0027756433 ], [ 0.12202670300000001, -0.045523126000000004, -0.009813194400000001 ], [ 0.11122293230000001, -0.0162006472, -0.028010233500000002 ] ]
null
[]
null
null
null
-24.995547
null
0.189095
0.342934
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:11:48
5350362674201804840838291041605953795023008299264381490836790330943132492164539153828010547835965927019947006809841491564436386681196068733547656653185681
PO_5350362674201804840838291
{"dmin": 2.8835432378, "energy_corrected_per_atom": -1.5622216938, "energy_uncorrected": -24.9955471002, "w_energy": 3.91e-08, "w_forces": [9.792e-07, 9.944e-07, 9.75e-07, 9.829e-07, 9.786e-07, 1.0273e-06, 1.0083e-06, 9.832e-07, 9.878e-07, 1.0231e-06, 9.242000000000001e-07, 1.0123e-06, 9.945e-07, 9.943e-07, 1.0155e-06, 1.0192000000000001e-06], "hash": "3759621660948231944745176913921138940583813106319417755702201176844750012379129465067892847678223176991886286546735065683054198413834717216699349208836036", "id": "MD_3759621660948231944745176"}
MD_3759621660948231944745176
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
10034811531187720243317909249198847871710178986574312561255008464706942273955743271040832496071058177496492410241307144876519280982066891587792607130687382
CO_1003481153118772024331790
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 1.482191, -2.6791169999999997, -0.109813 ], [ 1.407398, 2.513678, -0.040699 ], [ -0.256891, -0.227873, 9.556964 ] ]
[ [ 2.568391000031402, -0.42547699996798827, 9.341439000426606 ], [ 1.1875630000238224, 0.49183200004484445, 7.099908000231216 ], [ 2.6689150000466557, -0.40756100002452245, 4.547204000206803 ], [ 1.3722210000066324, -0.9028440000474622, 2.437601000442942 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10983997083853303446088865594898878080687221644296878180300180091391595443369778355277789741321400195666334053590276945033503386535170794882173160096893777
1
FHI-aims
DFT-PBE
null
[ [ 0.0156792193, -0.013597321300000001, -0.0652371107 ], [ -0.0139359375, 0.0247572208, 0.0357465712 ], [ 0.1606260789, 0.0837710734, 0.20072488700000002 ], [ -0.1623693608, -0.09493097290000001, -0.17123434740000001 ] ]
null
[]
null
null
null
-12.483944
null
0.159716
0.270386
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:11:57
1942808088512213243797526183473956664523622545697728273452502036763156995933301890248538379356501001162220964787996036202312693556478308954446554881352055
PO_1942808088512213243797526
{"dmin": 2.5253010508, "energy_corrected_per_atom": -3.1209860572, "energy_uncorrected": -12.4839442288, "w_energy": 3.428e-07, "w_forces": [9.010400000000001e-06, 9.0338e-06, 8.4359e-06, 8.5025e-06], "hash": "7048378407046501452203636648016536319423271874737025088134372970247130234818864984406233423199653307318256641647088615372277101045165071828305376319062673", "id": "MD_7048378407046501452203636"}
MD_7048378407046501452203636
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10041427344613511060919925648349657404643020894533173717794969135575529586310700534490403814491572824731987461514117925914796125278591357400017755363730642
CO_1004142734461351106091992
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ -3.18751, 3.188676, 3.4704 ], [ 3.372387, -3.101159, 3.611282 ], [ 3.327404, 3.485565, -3.415536 ] ]
[ [ 0.15817099998868986, 6.627209999831529, 0.05799200010501172 ], [ 1.7554950000504583, -1.4799149997874574, 5.3314889998193244 ], [ 1.6918249999216772, -1.5392830002339506, 1.8493900002318453 ], [ 4.984516000391872, -1.357585000061026, 1.9327469997758258 ], [ 0.09828900006412453, 0.08603500007719261, 3.5865019995910457 ], [ 3.480818999902255, 0.24662499976203758, 3.588485000000658 ], [ 3.4058409999442945, 0.21341200019563095, 0.09533299998695527 ], [ 1.7970390001330416, 1.7696709998611642, 1.8848980001866134 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12375183554047607833506425432302634570365036436569435709025798207759857096908776337868436571310672824145583307586290908114336407265506151592936328234050558
1
FHI-aims
DFT-PBE
null
[ [ -0.043930793600000004, -0.0122161799, -0.053995734600000005 ], [ -0.062069581500000005, -0.0244674875, -0.014432023700000001 ], [ 0.0431702886, 0.0137614225, 0.0362533285 ], [ -0.0266535829, -0.0347047622, -0.050136016900000004 ], [ 0.030418932200000002, 0.0007603725, 0.0226848597 ], [ -0.0221579374, 0.0461670213, -0.022099736000000002 ], [ 0.0302446483, -0.0018246226000000001, 0.05166992 ], [ 0.0509780264, 0.0125242359, 0.030055403100000003 ] ]
null
[]
null
null
null
-23.070803
null
0.059703
0.070673
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:30:33
6838783527060094972572342635372747163752702787327283095967718632485051875265880496494401015920030031494369636156174996223076845535050593022768963442671691
PO_6838783527060094972572342
{"dmin": 2.7524648438, "energy_corrected_per_atom": -2.8838504215, "energy_uncorrected": -23.0708033716, "w_energy": 2.591e-07, "w_forces": [6.8088e-06, 6.8110000000000005e-06, 6.8198e-06, 6.812600000000001e-06, 6.8329e-06, 6.8215e-06, 6.8183000000000004e-06, 6.8178e-06], "hash": "4804196541859667655575302730275486365439690579128572709449016031252575647325731266057021212915384624441714068691827269645587059262417749090780483849960040", "id": "MD_4804196541859667655575302"}
MD_4804196541859667655575302
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10043674677394083699460104805324453444935034311124799010312004190923295267525306096178806059829754334204237656285052547090167267321505292989224546973627085
CO_1004367467739408369946010
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 1.830902, -3.125377, -0.037751 ], [ 1.802624, 3.162725, -0.045384 ], [ -0.402773, 0.46554599999999996, 12.061135 ] ]
[ [ 3.0942069998809636, 0.36709199989089375, 11.882139000234899 ], [ 1.4896470001498836, 1.2492839999458638, 8.829898999710334 ], [ -0.1607589999788528, 0.1933859999381187, 6.093770999610792 ], [ 1.830627999984338, -0.8416689999264235, 3.087873000134944 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5254685278319667580402858215367545642697714055930307939394139668780495402805516922693379095775826311520505032629084262895990582575007887328604050286337941
1
FHI-aims
DFT-PBE
null
[ [ -0.0255400519, 0.0006935032, -0.1020810873 ], [ -0.004268784800000001, -0.0151100261, -0.24687522180000002 ], [ 0.0069671887, 0.0019338938000000002, 0.1543234451 ], [ 0.022841648000000003, 0.012482629200000001, 0.19463286400000002 ] ]
null
[]
null
null
null
-6.434209
null
0.175866
0.247374
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:24:15
1707833670503717151847352354462748995635122386164155972296709365391907799523526056333667721583653876256472361834137948948460623609930858518491233306582924
PO_1707833670503717151847352
{"dmin": 3.3652870581, "energy_corrected_per_atom": -1.6085522705000002, "energy_uncorrected": -6.4342090818, "w_energy": 4.0300000000000004e-08, "w_forces": [1.0524e-06, 1.0027e-06, 1.0392e-06, 1.0245e-06], "hash": "7997076900764663566209012419654147815841004795474045508106586469311411039882185548442114793987636761045280520698552567815520453120668863464802313529903384", "id": "MD_7997076900764663566209012"}
MD_7997076900764663566209012
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10047213382639047383374750359877753027690263865469558733658253581852129526787767426195914216491730623844796919254907339488359783829527906269514701174618807
CO_1004721338263904738337475
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu
Cu
A
[ 29 ]
[ "Cu" ]
[ 1 ]
1
1
[ [ 3.746461, 0, -0.859039 ], [ -1.948287, 3.205434, 1.096212 ], [ 0, 0, 4.038304 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11161296066294373847791398667507507051709275019435678068618395490190554225953904091130665855130207195727693759042838277051492340382400536703950322202653512
1
FHI-aims
DFT-PBE
null
[ [ 0, 0, 0 ] ]
null
[]
null
null
null
-1.07713
null
0
0
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:12:09
523714881743593626441990365167753412834880798304550081895835387703796903989831266502298467835554199281068514190375714432661353431021260857644979174324039
PO_5237148817435936264419903
{"dmin": 3.6829998499, "energy_corrected_per_atom": -1.07712982, "energy_uncorrected": -1.07712982, "w_energy": 2.93e-08, "w_forces": 7.748e-07, "hash": "5752383969637321006848856328102756821873248962211833724411741580563614856758308079735881098714810000543080046327340667637638939354144952660832275701400112", "id": "MD_5752383969637321006848856"}
MD_5752383969637321006848856
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10051512945061950892138280295967298751521861155518097361706748642499082456798867550293160223510527059900331274554739755214790915127415735785988747166534010
CO_1005151294506195089213828
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.31982, 1.31982, 1.31982 ], [ -1.31982, -3.95947, 3.95947 ], [ -2.63965, -2.63965, 5.27929 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
6421731106912250231158836426047430141466693206246087566006089173341386223710022286538362209826159010565101973643650816114640516805106238792407565673219084
1
FHI-aims
DFT-PBE
null
[ [ 0.2811305188, 0.2812550325, 0.2890741677 ], [ -0.2826634524, -0.28539436100000004, -0.2849348524 ], [ -0.281152495, 0.2890940227, 0.2812748479 ], [ 0.2826854285, -0.2849546942, -0.2854141632 ] ]
null
[]
null
null
null
-5.211782
null
0.492074
0.492515
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:23:48
1549061975487191784042654209263741965843047958983226352145969612586019443618274231237426225023121961034206377548741700791156056323555192350142056512573544
PO_1549061975487191784042654
{"dmin": 2.2859952968, "energy_corrected_per_atom": -1.3029455624000001, "energy_uncorrected": -5.2117822498, "w_energy": 3.34e-08, "w_forces": [7.097000000000001e-07, 7.092e-07, 7.096000000000001e-07, 7.092e-07], "hash": "8863637385161898634119619062260587042410469865036050228151854517047544964524884774642693995971514682961742953178082992648296924119880831786866127597620694", "id": "MD_8863637385161898634119619"}
MD_8863637385161898634119619
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10054649139694571019038451806937431868765738782669750709440883127830360006617318147808466653089768425592783290259505998852424800952987982921576072004587863
CO_1005464913969457101903845
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 6.18067 ], [ 2.24657, 0, 0.422753 ], [ 0.871613, 1.43782, 1.5488 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
9051972675618771624079359974695032268080663215709960210707463502295865902160243074966403897979048900664366974580939950963231012487782101565727090241726955
1
FHI-aims
DFT-PBE
null
[ [ -0.3251138675, -0.1774625341, -0.27272242080000003 ], [ 0.035202560800000005, 0.0825666062, -0.187297932 ], [ 0.4018978795, -0.1772630406, -0.1359501264 ], [ -0.1119865728, 0.2721589685, 0.5959704791 ] ]
null
[]
null
null
null
-4.305276
null
0.448037
0.664675
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:24:23
1487781930962884532347031013725129687513885405892783857283777507440698649968341182449795686243157620110224528240268283329243969383439490286822066158686560
PO_1487781930962884532347031
{"dmin": 2.286000189, "energy_corrected_per_atom": -1.0763190554, "energy_uncorrected": -4.3052762218, "w_energy": 2.93e-08, "w_forces": [6.392000000000001e-07, 7.424e-07, 6.393000000000001e-07, 5.371e-07], "hash": "1832525554456928355215440838156501197482672087484116680939444154727625844347170729904575691487252959586590146170921315612172032080197164653142438884978742", "id": "MD_1832525554456928355215440"}
MD_1832525554456928355215440
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10055482403650359199933300274754484012668901931172860200893986221230357959259795169875031836075457104848756845198658679241919198888161692885440230824868223
CO_1005548240365035919993330
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu3
Cu
A
[ 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
3
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -2.702867, 1.173587, 4.098128 ], [ 2.057349, 0.662268, 0.493637 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
2610041544734099653213544338171762055550669859041050838120838147291602704633538819320849699535216779857643101157967185196772176692926132125966332427926678
1
FHI-aims
DFT-PBE
null
[ [ -0.036599932200000004, 0.005393971500000001, 0.0311109569 ], [ 0.022618879600000003, -0.0098528507, -0.0343687627 ], [ 0.0139810526, 0.0044588792, 0.0032578058 ] ]
null
[]
null
null
null
-2.646877
null
0.035226
0.048338
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:15:22
6885627850753587798830241966966826858101900087980447104209249399799947783561244812528069142780219303977687808113276831497940711200496430066083865338359135
PO_6885627850753587798830241
{"dmin": 2.2169711995, "energy_corrected_per_atom": -0.8822922264, "energy_uncorrected": -2.6468766791, "w_energy": 2.64e-08, "w_forces": [6.961e-07, 6.964e-07, 6.975e-07], "hash": "3773717584701134858154113970564717421635433301019061377309974025564275879285908398744164827888263482971440841293914482381209634460134276678159350858633801", "id": "MD_3773717584701134858154113"}
MD_3773717584701134858154113
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10056547145980240756267957436426812935964470465924090073760009837432096010595694548859334340072453002791749492198594409322720602927316211877624545915912456
CO_1005654714598024075626795
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu16
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
16
[ [ 2.789263, -4.422501, 0.149528 ], [ 2.29946, 4.242037, 0.08877399999999999 ], [ 0.133909, 0.214115, 8.697727 ] ]
[ [ 2.871392000007834, -4.126213999752154, 8.73483900040966 ], [ 3.7522289998719422, 2.156259000160179, 8.784792000327418 ], [ 4.071824999933827, -2.0348889999435946, 8.773982000399082 ], [ 0.16251999993346722, 0.03184900023748851, 4.317536999821283 ], [ 2.5489419999937204, 0.00017099964446890798, 0.12223900039115619 ], [ 3.705910000210747, 2.092744999973537, 4.546835999862921 ], [ 3.9511369999469963, -2.198045999895479, 4.432927000115344 ], [ 2.520409999900988, -0.005989000027026809, 4.544462999616489 ], [ 2.4333840000976865, 2.811338000033925, 2.2683449998827965 ], [ 3.768754999921787, 0.5292609998787112, 2.3058880001516893 ], [ 1.224773999975923, 0.7674910001137158, 2.1467190003093104 ], [ 2.372658000075568, 2.9194059999583564, 6.5377130001639365 ], [ 2.7648369998255693, -1.3932420000227546, 2.4010770000057424 ], [ 3.8369850000197254, 0.837887999881357, 6.680414000169473 ], [ 1.3725529998069694, 0.8960830000669021, 6.660066000385033 ], [ 2.700443000013599, -1.2565519996845091, 6.658696000091323 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6403754924032822178688929500889048738120342471548458296906587912447839610390380628577681628172770797085502155036575366142034031067370968376265457188569552
1
FHI-aims
DFT-PBE
null
[ [ 0.1425299327, -0.5348659194000001, 0.5441687746 ], [ 0.7501050786, 1.8595735017, 0.42394647560000004 ], [ -0.5390929548, 0.21262393240000002, 0.8244814353000001 ], [ -1.0194443505, 0.3274318076, 0.027212054000000003 ], [ -1.054901028, -1.6148973473, 0.11651101900000001 ], [ 0.1499359754, -0.15142921950000002, -0.3984786179 ], [ -0.10008855300000001, -0.0859948054, 0.6411690210000001 ], [ 0.6310264169, 0.18321092800000002, -0.2787461476 ], [ 0.7030785461, 0.24313552300000002, -0.4079796322 ], [ 1.0456224201, 1.9849649363, 0.19597316650000002 ], [ -0.032021536, -0.29646906640000004, -0.0312661504 ], [ 0.9495735986, 1.312960273, -0.1458493616 ], [ -1.4458766885, -1.7678061434, -0.508688048 ], [ 0.7350128484, -0.23912991620000001, -0.2579711106 ], [ -0.7616357833, -0.8859244168, -0.7663987703 ], [ -0.1538239227, -0.5473840676, 0.0219158923 ] ]
null
[]
null
null
null
-57.556102
null
1.175336
2.339757
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:01:25
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PO_1836176028221279847819963
{"dmin": 2.1709283916, "energy_corrected_per_atom": -3.597256345, "energy_uncorrected": -57.5561015202, "w_energy": 7.028000000000001e-07, "w_forces": [1.15833e-05, 3.5694e-06, 9.2094e-06, 8.644900000000001e-06, 3.9208e-06, 1.54148e-05, 1.29942e-05, 1.22974e-05, 1.0792800000000001e-05, 3.0571e-06, 1.70313e-05, 5.09e-06, 2.8670000000000002e-06, 1.11555e-05, 6.2874e-06, 1.40224e-05], "hash": "5268741428789352369674758074661080653471379683697503491446944775799654013195106864609862850137888287315609882629978644818445411498518305136645414533217125", "id": "MD_5268741428789352369674758"}
MD_5268741428789352369674758
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10061236576923218173179130042236332951371629212989805723513153105659591127861636030185988111289763481235306887837429474536491091030613180790620844386219972
CO_1006123657692321817317913
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.31982, 1.31982, 1.31982 ], [ 3.95947, 1.31982, 1.31982 ], [ 2.63965, 0, -2.63965 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
4882047545873797856502193713852547718577536490890398888078845626485086700430185521914239673684246521966992216963251958768026094885187771520147581112562289
1
FHI-aims
DFT-PBE
null
[ [ 0.3333864395, 0.0039751097, -0.3514713478 ], [ 1.1574877037, -0.031720981100000004, -0.0611778065 ], [ -1.1098686332, 0.0238480986, 0.0455093487 ], [ -0.38100551, 0.0038977729, 0.3671398057 ] ]
null
[]
null
null
null
-4.059902
null
0.821043
1.159537
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:13:06
4041832588571008093960213444452371397697574088545578717645596257199082854630859015195956978376142488056666186741484186143225131975053760177060773759246580
PO_4041832588571008093960213
{"dmin": 2.2859952968, "energy_corrected_per_atom": -1.0149754945, "energy_uncorrected": -4.0599019778, "w_energy": 2.84e-08, "w_forces": [6.065e-07, 3.194e-07, 3.3510000000000003e-07, 5.85e-07], "hash": "1904225192989777941103348272835186203322600432297359474287366598827226504911490518866103845431171053492101806739229849878627183222996039426398581195450652", "id": "MD_1904225192989777941103348"}
MD_1904225192989777941103348
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10063385128516368928783579582759304087313701176907529114900020033050465163660957761969594686463565786636673022638717089422475924273613189866359571104255309
CO_1006338512851636892878357
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 6.412999, 0, 7.905493 ], [ 0.9129659999999999, 4.287498, -18.33521 ], [ 0, 0, 20.902359 ] ]
[ [ 0, 0, 0 ], [ 2.4772570001299115, 0.7764660001324477, 12.821504000373203 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2878898365997311517014343135391642268534108178451851377356801434753260155897627202341516799875905562706620272674103377794703133613386005137765778452826349
1
FHI-aims
DFT-PBE
null
[ [ -0.010208682, -0.0028998521, 0.0087727204 ], [ 0.010208682, 0.0028998521, -0.0087727204 ] ]
null
[]
null
null
null
-0.217579
null
0.013769
0.013769
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:21:50
1360660664013820400569981014503634544004177654108692066811393325124032090053797510752775909117752703086667313391107118803025309998837937785392092607859451
PO_1360660664013820400569981
{"dmin": 5.0800000005, "energy_corrected_per_atom": -0.10878957630000001, "energy_uncorrected": -0.21757915260000002, "w_energy": 1.8300000000000002e-08, "w_forces": [4.823e-07, 4.823e-07], "hash": "3042207234646678366794245924520876693440200976440224332615762242747230167229995775953245792763136664489462121785933311363899570930332117540524617997559626", "id": "MD_3042207234646678366794245"}
MD_3042207234646678366794245
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10063411846019102906654691599493677539112851048702262482707729322610365013885730318764280361031661856866379159304727431312160202088622998110223277191853540
CO_1006341184601910290665469
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ -2.552146, 2.950198, 2.754164 ], [ 2.61457, -2.915545, 2.9228069999999997 ], [ 2.70709, 2.825386, -2.748179 ] ]
[ [ 2.617802000112647, -2.9033560002715695, 2.9130510001507846 ], [ 4.003472999991024, 1.393927999942478, 1.5382169998410253 ], [ 1.353745999961112, -1.4328640000197739, 1.4612100000780366 ], [ 1.4450909996724468, 1.4497220001801918, 4.260616000083206 ], [ 0.054866999969485374, 0.018234000025678494, 2.83202299996376 ], [ 0.10283300018205371, 2.8903819996873366, 0.01957600003500249 ], [ 0.0649609998744197, 2.8788110002243386, 2.8605859999251186 ], [ 1.4195349998559168, 1.4685940001896254, 1.4584970000822077 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4876376671563401397661552732047941999321029868416767840059967374530727863132871712079602056685224506620033668847366020837269140283301193701990009940036063
1
FHI-aims
DFT-PBE
null
[ [ 0.14347836590000002, 0.2943794064, 0.1881698417 ], [ 0.43013761920000004, -0.21058213750000002, -0.025861431100000002 ], [ -0.5486206533, -0.4462281695, 0.30018814580000003 ], [ -0.13087932430000002, 0.0595553338, 0.4060024924 ], [ -0.1030501394, 0.2650611436, -0.3578162694 ], [ 0.043758774800000004, -0.131683512, -0.12047016890000001 ], [ 0.5048631657, 0.4107781, -0.5731455391 ], [ -0.33968780860000003, -0.2412801648, 0.18293292860000002 ] ]
null
[]
null
null
null
-28.727924
null
0.502426
0.867249
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:55:46
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PO_1135672663397385592943013
{"dmin": 2.2989456633, "energy_corrected_per_atom": -3.5909905096, "energy_uncorrected": -28.7279240766, "w_energy": 6.949e-07, "w_forces": [1.60619e-05, 1.49209e-05, 1.15413e-05, 1.54812e-05, 1.51816e-05, 1.77537e-05, 1.04749e-05, 1.52048e-05], "hash": "3871778892273176502682031309103116817528558736337095253102028708960434737816745727791045282839612190007630782483760050396960056797514056370631392868564197", "id": "MD_3871778892273176502682031"}
MD_3871778892273176502682031
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10066967606583304595551881967504859304528699055041709940828115143224723505047163979383456105444838390805816707512962946557339423583588757492787605713179495
CO_1006696760658330459555188
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -1.4664700000000002, -1.4664700000000002, 1.4664700000000002 ], [ 0, 0, 5.86588 ], [ 2.9329400000000003, 2.9329400000000003, 5.86588 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ -0.7866760137000001, -0.7866760135, 0.7911296203 ], [ 0.7983332869, 0.7983332866, -0.7455508696 ], [ 0.4172496516, 0.4172496518, -0.0486554129 ], [ -0.42890692480000003, -0.42890692500000005, 0.0030766622 ] ]
null
[]
null
null
null
-2.872855
null
0.97919
1.365139
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:49:55
4161026491377582474763088964927574448462315267912883466859272096746463069756850595592762422083385050358212861237392774108460652315401216901622671221571051
PO_4161026491377582474763088
{"dmin": 2.5400005478, "energy_corrected_per_atom": -0.7182138445, "energy_uncorrected": -2.8728553778, "w_energy": 2.4300000000000003e-08, "w_forces": [2.2400000000000002e-07, 2.266e-07, 4.749e-07, 4.689e-07], "hash": "5489963149160068461221095725068285321303249419756373794177230647169805735812131600963887194769650377360845231492055292979851636048441256907704109013926325", "id": "MD_5489963149160068461221095"}
MD_5489963149160068461221095
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
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CO_1006836168531083907417106
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 6.794253, 0, -4.290668 ], [ -5.988208, 4.418517, 3.132791 ], [ 0, 0, 14.222705 ] ]
[ [ 0, 0, 0 ], [ -0.5203249995672831, 0.6168629998410053, 4.2419179994016245 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ -0.0260854605, 0.052225063, 0.2989728787 ], [ 0.0260854605, -0.052225063, -0.2989728787 ] ]
null
[]
null
null
null
-0.547492
null
0.304619
0.304619
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:19:17
8872382290059939090116923231951633336053087189581383540425336958589390264348604998473986060426442050645030282830441006847954462052547937216525617043940607
PO_8872382290059939090116923
{"dmin": 4.3180002762, "energy_corrected_per_atom": -0.27374604680000003, "energy_uncorrected": -0.5474920937000001, "w_energy": 1.97e-08, "w_forces": [4.75e-07, 4.75e-07], "hash": "11893785000319940139970317213633972669123435941989752247961677445373573423421024444039401661880579611307357135400825423671033304108146872365704978609296018", "id": "MD_1189378500031994013997031"}
MD_1189378500031994013997031
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10070024556774904728717190436942708791870018426624256060051723408120828406065792425681723659458642313829409766551934305464181742661001822374389542792017834
CO_1007002455677490472871719
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 4.932766, 0, -1.330778 ], [ -4.064207, 3.935485, 1.868598 ], [ 0, 0, 8.473082 ] ]
[ [ 0, 0, 0 ], [ 2.0667859999767586, 1.6754529999206724, 5.547467000293774 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10676565083237200502892008126760552649103484106596370568097357062843725363258237618272433114241315336142685068522029457918384958993384668779707565083530112
1
FHI-aims
DFT-PBE
null
[ [ -0.221436508, 0.2571950959, -0.577161762 ], [ 0.221436508, -0.2571950959, 0.577161762 ] ]
null
[]
null
null
null
-1.388295
null
0.669551
0.669551
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:34:13
12162226761323272524766695587696513262505112798971927008900676090754529856053160999840232581896699721915434987277875698317032156583940742446263041575120296
PO_1216222676132327252476669
{"dmin": 3.6830000234, "energy_corrected_per_atom": -0.6941475959000001, "energy_uncorrected": -1.3882951917, "w_energy": 2.4000000000000003e-08, "w_forces": [4.375e-07, 4.375e-07], "hash": "6812986711961063629177899638644031438051248327526164721373901722147806709237241783923671150366897013777808445992656105736486820876878758605313607646499540", "id": "MD_6812986711961063629177899"}
MD_6812986711961063629177899
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10070336473981462098280261542239748791138171926346781697506335514615287440954921598696467744086392831601735563279154996510896680082113953465091928968814315
CO_1007033647398146209828026
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu5
Cu
A
[ 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
5
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.267709, -2.9667149999999998, -0.02204 ], [ 2.8391919999999997, -3.203128, -4.108155 ], [ 1.010134, -1.518737, -2.826602 ], [ 4.020807, -2.425995, -1.1614900000000001 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ 0.40159196950000003, -0.6265587877000001, -0.6364833468000001 ], [ -0.9593783359, 0.2570388014, 0.2583506111 ], [ -0.5898429895, 0.8508417282, 0.9414231670000001 ], [ 0.8160402766, -0.5408991617000001, 0.4123033675 ], [ 0.33158907930000003, 0.0595774198, -0.9755937988000001 ] ]
null
[]
null
null
null
-5.691526
null
1.099858
1.39933
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:12:38
1839190328495438260873821027832735706901236176702052740327082991547800081592932444122822369625173787097790136908186363701213656941431433235515320740800434
PO_1839190328495438260873821
{"dmin": 2.1596474292, "energy_corrected_per_atom": -1.1383052587, "energy_uncorrected": -5.6915262935, "w_energy": 3.04e-08, "w_forces": [4.0920000000000004e-07, 3.904e-07, 2.7100000000000003e-07, 3.766e-07, 3.881e-07], "hash": "11594563699721448483815934727305541452805999956383532431209391137721126327299887596235553738916998633862111002802933403494720449243245343094212875308519012", "id": "MD_1159456369972144848381593"}
MD_1159456369972144848381593
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10071827547965383698692144100391276852979314312557933007654789810259834385642828470717649493224133648663938763416431705734735504567701954093668367862162538
CO_1007182754796538369869214
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu16
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
16
[ [ 0.537436, 10.634996, 9.753193 ], [ 10.333749, -0.295108, 10.118321 ], [ 10.813977, 10.173484, 0.6541389999999999 ] ]
[ [ 10.944133999968924, 10.283347999799165, 19.711650999717644 ], [ 10.635359999166203, 5.215424999902451, 15.040920999933325 ], [ 5.630005999989402, 10.596299999432297, 14.611344999718089 ], [ 6.085208000276578, 15.65184200030438, 10.138564000625509 ], [ 16.300569000079467, 15.471309999885232, 10.802765000651558 ], [ 15.995559999844621, 10.252371000072221, 15.162277999538947 ], [ 11.314681000221848, 15.424009000386087, 15.294636000334782 ], [ 10.886353000180275, 10.418281999947293, 10.362560000643159 ], [ 2.7115689991518517, 2.7451109990591966, 2.3844709992697743 ], [ 2.8130960003260426, 7.816526999946425, 7.383527000443356 ], [ 7.981036000230763, 2.492852000008988, 7.685858999686321 ], [ 8.188310000289622, 7.5545920002515485, 2.948650000381047 ], [ 8.261180999686658, 7.595412000365846, 12.37774799967598 ], [ 8.525119999909123, 13.000024999860967, 7.940214999148347 ], [ 13.288629000047253, 7.651404000108036, 8.03126399937242 ], [ 13.391561000189597, 12.612853000111791, 12.78201900018208 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ 0.004876183, -0.10913323550000001, -0.1107579013 ], [ 0.017306753600000002, 0.0594205759, 0.028308121000000002 ], [ -0.12180855300000001, -0.0502230981, 0.0017232838 ], [ -0.0185703286, -0.18322243400000002, 0.048069505900000004 ], [ 0.1285336043, 0.0210669149, 0.042410392000000005 ], [ -0.0828678548, -0.0303298198, -0.1328610146 ], [ -0.09844640510000001, -0.1355014884, 0.0320157549 ], [ 0.0488531408, 0.0414371588, -0.0000186843 ], [ 0.1816944342, 0.0719609762, -0.0010844018 ], [ -0.1792575734, 0.0745407052, 0.0090366562 ], [ 0.173709511, 0.0993362022, -0.0033188093 ], [ -0.0364243898, 0.0726431404, -0.0261379263 ], [ -0.0336449328, -0.0654163796, -0.0289853028 ], [ 0.0364483774, 0.09957434750000001, 0.1319075426 ], [ -0.0010052854, 0.10861183810000001, -0.0409716462 ], [ -0.0193966814, -0.0747654036, 0.0506644302 ] ]
null
[]
null
null
null
-6.527176
null
0.138051
0.200134
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:34:39
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PO_8810669456899841884515309
{"dmin": 4.1165508438, "energy_corrected_per_atom": -0.4079485219, "energy_uncorrected": -6.5271763501999995, "w_energy": 2.0900000000000002e-08, "w_forces": [5.39e-07, 5.495e-07, 5.426e-07, 5.327e-07, 5.418e-07, 5.383e-07, 5.364000000000001e-07, 5.497e-07, 5.317e-07, 5.319e-07, 5.307000000000001e-07, 5.48e-07, 5.486e-07, 5.366e-07, 5.447000000000001e-07, 5.473e-07], "hash": "13169063517223728098600672984008321452085265010995635786094138936889619872830046098697964166497344479645723919777750788788971706274885870924761813905793009", "id": "MD_1316906351722372809860067"}
MD_1316906351722372809860067
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10073085425558788185208686907972360534056610963835391505479603280667620133280550163192353079719283172517606064535507545881357861661688067856417654252815655
CO_1007308542555878818520868
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ 4.08764, 0.169605, 0.11985499999999999 ], [ -0.046426999999999996, 4.06358, 0.035474 ], [ -0.162488, 0.13186599999999998, 4.106104 ] ]
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FHI-aims
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MD_1086845055867124744315202
2024-08-16T14:14:38
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MD_6222936570428891489691028
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[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
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CO_1007388985014329053993624
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
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2023-12-01T19:23:03
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{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu64
Cu
A
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[ "Cu" ]
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MD_1086845055867124744315202
2024-08-16T15:16:35
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PO_4817184706846003725688154
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MD_6839088781401843109313888
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
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CO_1007937674830314831113124
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
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308,679
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2023-12-01T19:23:03
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{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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1
FHI-aims
DFT-PBE
null
[ [ 0.983676337, -4e-10, -4e-10 ], [ 7.000000000000001e-10, -0.7119503056, -0.7119503056 ], [ -1e-9, 0.7119503055, 0.7119503056 ], [ -0.9836763367, 5e-10, 4e-10 ] ]
null
[]
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MD_1086845055867124744315202
2024-08-16T15:07:55
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PO_1246995985634475016939413
{"dmin": 3.519524842, "energy_corrected_per_atom": -0.638317499, "energy_uncorrected": -2.5532699958, "w_energy": 2.33e-08, "w_forces": [3.1330000000000003e-07, 3.061e-07, 3.061e-07, 3.1330000000000003e-07], "hash": "8954050693382372551019399316522291818439908732859885890412863848754998982615644692017937363768760909630374926027912987093070137851206862290568199278750493", "id": "MD_8954050693382372551019399"}
MD_8954050693382372551019399
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
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CO_1008192558417070203554739
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
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1,039.699982
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2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu64
Cu
A
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[ "Cu" ]
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1
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MD_1086845055867124744315202
2024-08-16T14:56:00
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PO_5995995472683505825306667
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MD_1312428735901569201706251
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
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CO_1008599573647439685926992
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
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2023-12-01T19:23:03
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{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
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1
8
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1
FHI-aims
DFT-PBE
null
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MD_1086845055867124744315202
2024-08-16T14:14:22
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PO_6664725798556751426564369
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MD_3676086293486642264885093
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
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CO_1008615882615163103274945
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
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1,039.699982
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2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.34635, 2.34635, 0 ], [ 0, 0, 2.34635 ], [ 1.17318, 1.17318, -3.51953 ] ]
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1
FHI-aims
DFT-PBE
null
[ [ 0.5600712121, 0.5600712104000001, 0.5094255189 ], [ -0.6994564830000001, -0.6994564834, -0.5975916331000001 ], [ -0.0034293623, -0.0034293611, -0.6717106804 ], [ 0.1428146332, 0.1428146341, 0.7598767946 ] ]
null
[]
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MD_1086845055867124744315202
2024-08-16T15:20:49
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PO_7500291102050059481430414
{"dmin": 2.34635, "energy_corrected_per_atom": -0.9430793417000001, "energy_uncorrected": -3.7723173668000003, "w_energy": 2.73e-08, "w_forces": [3.818e-07, 3.085e-07, 4.964e-07, 4.4520000000000004e-07], "hash": "6255050924785591751476412514859153338663803869771793373617920799477115353558036810047987096565812996743969509128614930821352599187456526501948103626339977", "id": "MD_6255050924785591751476412"}
MD_6255050924785591751476412
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
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CO_1008669560249376936148761
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu12
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
12
[ [ 3.879471, 0, 0 ], [ 0, 3.879471, 0 ], [ 0, 0, 16.293777 ] ]
[ [ 0, 0, 0 ], [ 1.9397349999361881, 1.9397349999361881, 0 ], [ 0, 1.9397349999361881, 1.9397349995332465 ], [ 1.9397349999361881, 0, 1.9397349995332465 ], [ 0, 0, 3.879470999504401 ], [ 1.9397349999361881, 1.9397349999361881, 3.879470999504401 ], [ 0, 1.9397349999361881, 5.819206000667026 ], [ 1.9397349999361881, 0, 5.819206000667026 ], [ 0, 0, 7.758941000200272 ], [ 1.9397349999361881, 1.9397349999361881, 7.758941000200272 ], [ 0, 1.9397349999361881, 9.698677000171426 ], [ 1.9397349999361881, 0, 9.698677000171426 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2304972261405117185493796298671163940541228195471492270633966865276571304265508943709654663614012587448726830904972289220287575086635717318791089457626944
1
FHI-aims
DFT-PBE
null
[ [ 1.0720000000000001e-7, -2.454e-7, 0.9098551125000001 ], [ 3.141e-7, -9.25e-8, 0.9098551304 ], [ 1.211e-7, 3.8100000000000004e-8, -0.1489269031 ], [ -1.39e-8, -1.497e-7, -0.1489269202 ], [ 2.637e-7, -1.368e-7, -0.0070608136 ], [ -2.192e-7, -2.174e-7, -0.0070608371 ], [ 1.066e-7, 3.3660000000000004e-7, 0.007063690500000001 ], [ -9.501e-7, -1.7570000000000002e-7, 0.0070636808 ], [ 1.567e-7, 1.53e-8, 0.1489295232 ], [ 3.04e-8, 4.1120000000000003e-7, 0.1489294933 ], [ 1.264e-7, 3.826e-7, -0.9098605663 ], [ -4.3e-8, -1.664e-7, -0.9098605904 ] ]
null
[]
null
null
null
-39.632151
null
0.355283
0.909861
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:12:12
9795521584141787925384590879848897634721472266145475521610705042568302478334868046347837472623800794556106765687780581635909734698599957716435200041004267
PO_9795521584141787925384590
{"dmin": 2.7431995444, "energy_corrected_per_atom": -3.3026792415, "energy_uncorrected": -39.6321508983, "w_energy": 4.377e-07, "w_forces": [6.3245e-06, 6.3245e-06, 1.13094e-05, 1.13094e-05, 1.15596e-05, 1.15596e-05, 1.15596e-05, 1.15596e-05, 1.13094e-05, 1.13094e-05, 6.3245e-06, 6.3245e-06], "hash": "10393157402369780950883653780657483226595989652513755443722161069621609545155609375498341379633646728598360266151826032947103642281989830492828460327623645", "id": "MD_1039315740236978095088365"}
MD_1039315740236978095088365
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10090301493975864999708918599747938608892468873326001395076214954391969823613409435208045828193190439570282561671425802132588482766662737955562328254857507
CO_1009030149397586499970891
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.22623, 0, 0 ], [ 0, 3.22623, 0 ], [ 4.83935, 1.6131199999999999, 4.83935 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
5076602447039515855422456027187140660372762701026362686294523514073966804570176125398580940511599692991556725177171477464498312009489056979042942451080662
1
FHI-aims
DFT-PBE
null
[ [ 0.9809520004000001, 1.0263131921, -0.0016214066000000001 ], [ -0.9452102141000001, 0.017134869900000002, 0.0817469252 ], [ -0.0165287476, -1.014601314, -0.0064145862 ], [ -0.0192130386, -0.028846748000000002, -0.0737109324 ] ]
null
[]
null
null
null
-2.128339
null
0.866204
1.419714
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:02:15
4410616143589657584554206604276676173606864763418960181994274687045371410932155732663191341824522994248502260923757856289229642396236318248859721001603031
PO_4410616143589657584554206
{"dmin": 3.22623, "energy_corrected_per_atom": -0.5320848420000001, "energy_uncorrected": -2.1283393677999998, "w_energy": 2.22e-08, "w_forces": [1.941e-07, 3.08e-07, 2.884e-07, 5.815000000000001e-07], "hash": "4967840789495093402050479413282508879486903263600476343690777382235685436256613985394391735511400496901671434576930432508599112995455301075853595237653195", "id": "MD_4967840789495093402050479"}
MD_4967840789495093402050479
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10092495656758221467035584805640952319246570804667562863108972375335211276527138874523296880478321972118177029236602962948603084972970131437700106965631361
CO_1009249565675822146703558
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu5
Cu
A
[ 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
5
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.184345, -0.8131149999999999, 3.503991 ], [ 3.077554, -1.925759, -0.344964 ], [ 0.290444, 1.757013, 1.077722 ], [ -2.551104, -0.23255299999999998, 0.482477 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
6243451227195054646858325564736979849498935453985010804863713768895369631740632693158028043670255362327824910831625804375167554836428926141010237648644794
1
FHI-aims
DFT-PBE
null
[ [ -0.8709952411, -2.1120009687, -0.7777626754 ], [ -0.0363726078, 0.0988557535, -0.6592578583 ], [ -0.4106139935, 0.3068231668, 0.4245250555 ], [ 0.1945857688, 1.4406812554, 1.2255467533 ], [ 1.1233960736, 0.26564079290000003, -0.21305127510000002 ] ]
null
[]
null
null
null
-4.552938
null
1.364357
2.413316
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:58:11
7181101687925368796822540451300535667853883631075488386166967020539796036453282097625836288502082344781363963760076140875025344380682706716459456928010600
PO_7181101687925368796822540
{"dmin": 2.0815708272, "energy_corrected_per_atom": -0.9105876293, "energy_uncorrected": -4.5529381465, "w_energy": 2.6800000000000002e-08, "w_forces": [1.038e-07, 4.898000000000001e-07, 4.908e-07, 1.534e-07, 2.9780000000000003e-07], "hash": "5266590869673496281663533881309911136858975958192002063615595794240182560146880114292152219593142511788574419960703585906927279292864295592554809569377078", "id": "MD_5266590869673496281663533"}
MD_5266590869673496281663533
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
10096355315530726509380494053302657440037601109752188435502035730736628438545306326753464027445863751609098329835479214302490814816351298477587684003713390
CO_1009635531553072650938049
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -2.78629, 2.78629, -5.57258 ], [ -1.39315, 1.39315, -1.39315 ], [ 1.39315, -1.39315, -6.96573 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
3224755341270140423092384781327292260984601861184004379970201321890168914538389371854607020172537264639823335787258088839664782805636418566126177676512189
1
FHI-aims
DFT-PBE
null
[ [ -0.6106216160000001, 0.6106216148, -0.6112847473 ], [ 0.0553747355, -0.0553747362, 0.0808121842 ], [ 0.5811969099000001, -0.5811969083, 0.5208970285 ], [ -0.025950029500000003, 0.025950029700000002, 0.0095755347 ] ]
null
[]
null
null
null
-2.575803
null
0.545391
1.058011
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:11:42
7442267504086211418427107662473424118291794112952129855829523444363438266542621468099130322416180532763586330972070284381767929717480319783819280224500330
PO_7442267504086211418427107
{"dmin": 2.4130065826, "energy_corrected_per_atom": -0.6439506875000001, "energy_uncorrected": -2.5758027498000002, "w_energy": 2.34e-08, "w_forces": [2.916e-07, 6.104e-07, 3.1750000000000003e-07, 6.172e-07], "hash": "11816030568951808023395074366297552724068970079446068866973083661104166352224518358027444520224239581133911219886687905542515968981244098046743569497307617", "id": "MD_1181603056895180802339507"}
MD_1181603056895180802339507
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10100382991461575200050286667899704280586727626240723969345437446725984826541040742119889196390479601347632744573409643371962341519663103527917848767743104
CO_1010038299146157520005028
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.78629, 0, 0 ], [ 0, 2.78629, 0 ], [ 4.17944, 1.39315, 1.39315 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
10877962517181244703555707496095165332742894541467945150035734168649483810211702986410816780553696067700595521749794811926453292651260078703846552407931294
1
FHI-aims
DFT-PBE
null
[ [ 0.7030933459, 1.3831149468000001, 0.0086639601 ], [ -0.22721964800000002, 0.6607032923, 0.5552925860000001 ], [ -0.0161404372, -1.439344839, -0.0405171448 ], [ -0.45973326070000003, -0.6044734001000001, -0.5234394014 ] ]
null
[]
null
null
null
-5.081006
null
1.201604
1.551587
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:21:45
8666073619056187895380188304257686960918051871967799850538428934509746395408597178419725648650591153973596956885857640043619958022284804986175248545282816
PO_8666073619056187895380188
{"dmin": 2.4130065826, "energy_corrected_per_atom": -1.270251589, "energy_uncorrected": -5.0810063558, "w_energy": 3.27e-08, "w_forces": [2.537e-07, 4.812e-07, 2.813e-07, 4.671e-07], "hash": "5759529410608445389394298785957238890565763654910096114916279192057050112684217881758034766272671885949757693986709564516855269906460453820081064537214557", "id": "MD_5759529410608445389394298"}
MD_5759529410608445389394298
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10101714567545253697485766211401709649612106525665916067111244019567146366236035906355519685647225070360124843922217635150203977863212534773750331672790128
CO_1010171456754525369748576
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ 0.224081, 3.453097, 3.3012610000000002 ], [ 3.103385, -0.003707, 3.186109 ], [ 3.024889, 3.470012, 0.014877999999999999 ] ]
[ [ 6.275882000115426, 6.840130000024093, 6.476596000121295 ], [ 3.1801830001247953, 5.207297000230227, 1.7357990000299954 ], [ 1.7838350000585363, 3.486291000048558, 4.797844999986004 ], [ 4.544898999822925, 1.7569180000046682, 3.249408000106388 ], [ 1.752265000205305, 1.7708980001664036, 3.295504000257166 ], [ 4.696931999738896, 3.5273380000187857, 4.855417000022092 ], [ 3.3207760000477426, 5.118795000062264, 4.97047800022186 ], [ 3.0730629999865, 3.493635999842896, 3.1690049999250767 ] ]
[ true, true, true ]
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3
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1
FHI-aims
DFT-PBE
null
[ [ 0.4185659788, 0.536000715, 1.1243828012 ], [ -0.8066597835, 0.3902784805, 0.226699842 ], [ -1.3031985195, -0.9873502204000001, 2.3972040094000002 ], [ 0.731223862, 0.5703469519000001, -0.5391398405 ], [ -1.7955525109, -1.3790367587, -0.0409625282 ], [ 0.0711258728, -1.795010773, -1.4097468795 ], [ -1.170754755, 2.2163328574, -2.2714433018999998 ], [ 3.8552498553000003, 0.4484387473, 0.5130058974 ] ]
null
[]
null
null
null
-20.025063
null
2.25729
3.915
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:09:41
5394703178012037519755217149457355477055268583563232149579063864653404087101564880539072376143066582017339865724996224071221563159544130622531512304252931
PO_5394703178012037519755217
{"dmin": 2.0773258123, "energy_corrected_per_atom": -2.5031328715, "energy_uncorrected": -20.0250629716, "w_energy": 7.98e-08, "w_forces": [7.728e-07, 1.1363e-06, 2.237e-07, 9.798000000000001e-07, 3.439e-07, 3.391e-07, 1.694e-07, 1.291e-07], "hash": "4548572724502213450605320544874382728699234826562063517568894007915702719029836904630225634283249850866590970933417960954989770728563382187016761612931175", "id": "MD_4548572724502213450605320"}
MD_4548572724502213450605320
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
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CO_1010318614485267016244676
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 1.5804900000000002, -2.717067, -0.057456999999999994 ], [ 1.410096, 2.757531, 0.061675 ], [ 0.085365, 0.282393, 9.637275 ] ]
[ [ 3.0089600000931784, 0.328998999948729, 9.627327000270455 ], [ 1.6603850001093359, 1.178573999953424, 7.2716270001377525 ], [ 2.955814000049671, 0.20742699985325663, 4.732974000075702 ], [ 1.4758989999091967, -0.7215739999971692, 2.329492999674515 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ 0.0299645469, 0.0068902186, -0.0082309598 ], [ -0.0341940557, -0.0056140047, 0.046271469700000005 ], [ 0.0074047508, 0.0005717877000000001, -0.0568041348 ], [ -0.0031752421, -0.0018480017, 0.0187636249 ] ]
null
[]
null
null
null
-11.614576
null
0.041511
0.057808
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:49:24
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PO_9420385380480576652492574
{"dmin": 2.8442494091, "energy_corrected_per_atom": -2.9036439992, "energy_uncorrected": -11.6145759968, "w_energy": 2.648e-07, "w_forces": [6.9873e-06, 6.9711e-06, 6.9715e-06, 6.9918000000000005e-06], "hash": "7854136379081998400254329076357735417167353231651963943861371162251471546873384847763320733629222491652391226612576566029946847096672565214962070429470427", "id": "MD_7854136379081998400254329"}
MD_7854136379081998400254329
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10103350944087052062934500678567762351810120914280378858635038806699743076147553155135994181942881678632940803451333498126057956804538502142070504253099021
CO_1010335094408705206293450
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu16
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
16
[ [ -0.066929, 5.5010580000000004, 5.592611 ], [ 5.458936, 0.27007000000000003, 5.927096 ], [ 5.6671700000000005, 5.808803, 0.24338 ] ]
[ [ 11.04205499988845, 11.559698000315134, 11.74535100004738 ], [ 5.412906999886735, 3.0560080000112, 8.698079000256007 ], [ 2.687162999623965, 0.16727999975308122, 2.944151999886817 ], [ 2.7965909999286844, 8.367968999987323, 5.6738559995247275 ], [ 2.723901000374989, 2.921473000371796, 5.79928500019983 ], [ 2.83938799997875, 5.678754000276713, 2.918743999942504 ], [ 5.520304000046301, 3.0652279997501948, 3.0558650000763667 ], [ 5.562593000270861, 5.8187840002215205, 5.897965000301389 ], [ 1.4103879997521591, 1.491527000028438, 1.427392999920809 ], [ 1.375638999630552, 4.205756999595098, 4.30144499964104 ], [ 4.073747999766577, 1.6283089999798819, 4.476736999699608 ], [ 4.253345999982915, 4.392718000038533, 1.6224690003269646 ], [ 4.118383999969976, 4.329579000077339, 7.211376999619342 ], [ 4.187964000201405, 7.09704999987513, 4.36362000002851 ], [ 6.970338999975835, 4.528541000210335, 4.5677320000768615 ], [ 6.873000999975433, 7.195577000222578, 7.344941999742942 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ -0.0978706481, 0.3340942509, 0.33850192030000004 ], [ 0.0824817241, 0.0045084306, 0.4795963352 ], [ 0.1453388707, 0.0707366935, 0.2295640764 ], [ -0.1005325705, 0.4550370526, 0.44260576290000003 ], [ -0.3906153798, 0.1447693479, 0.5384396649000001 ], [ -0.3447795289, 0.1590016686, 0.363662033 ], [ 0.13530804200000002, -0.027429094600000002, 0.5488869772 ], [ -0.33756351570000004, 0.09557852950000001, 0.16681933170000002 ], [ -0.11929679400000001, -0.1732399174, -0.3052925409 ], [ 0.1878196103, -0.1974826173, -0.4982995921 ], [ 0.25218340440000003, -0.3259296365, -0.5379210257 ], [ -0.0911145872, -0.2116925284, -0.6192932602 ], [ -0.0713003846, 0.1626550065, -0.2566432348 ], [ 0.3910300243, -0.24950517190000002, -0.38019328480000003 ], [ 0.070027421, -0.3208870665, -0.35608591430000003 ], [ 0.2888843121, 0.0797850523, -0.15434724900000002 ] ]
null
[]
null
null
null
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null
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MD_1086845055867124744315202
2024-08-16T14:52:11
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PO_3499418263655662872520160
{"dmin": 2.2898675216, "energy_corrected_per_atom": -2.5929538769000002, "energy_uncorrected": -41.4872620302, "w_energy": 8.67e-08, "w_forces": [1.8536000000000001e-06, 1.852e-06, 2.1232000000000003e-06, 1.621e-06, 1.5652e-06, 1.7946000000000001e-06, 1.7349000000000001e-06, 1.9903000000000002e-06, 2.0138e-06, 1.7319e-06, 1.5698e-06, 1.5944000000000001e-06, 2.0873e-06, 1.6846000000000001e-06, 1.8552e-06, 2.0569e-06], "hash": "8019444937091296666503494503940371535627160918067349220069288273025033895209000336469095722597029665735684489748718181956771838388431151125939402715428237", "id": "MD_8019444937091296666503494"}
MD_8019444937091296666503494
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
1010389614743265101483697416408325071078898879309692936235678775227862779678872592462971482260688624759838228839103518907162010888497711510821647477716086
CO_1010389614743265101483697
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 3.01554, 0, 0.993552 ], [ 1.070023, 3.256739, -0.168342 ], [ 0, 0, 7.407187 ] ]
[ [ 0, 0, 0 ], [ 3.649909000046443, 2.9393390001246025, 4.025973000099973 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ -0.0952288468, 0.0010853158, 0.3837035015 ], [ 0.0952288468, -0.0010853158, -0.3837035015 ] ]
null
[]
null
null
null
-3.276488
null
0.395346
0.395346
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:20:28
8224875451817563210294120760120758814151249051038451682264517932028218684277753431341816212796224916210232615928187913069255729973228330630069545324114870
PO_8224875451817563210294120
{"dmin": 3.1750003257, "energy_corrected_per_atom": -1.6382441865000001, "energy_uncorrected": -3.2764883729, "w_energy": 4.1100000000000004e-08, "w_forces": [9.381000000000001e-07, 9.381000000000001e-07], "hash": "12440309436614257562241177055345923473238934656929493559029014768929159113769728893395771046357094608027671331273370430785156434554648508403328853570192538", "id": "MD_1244030943661425756224117"}
MD_1244030943661425756224117
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10106143568986940719621819311352877545696756564784731891472272519329219486540195382369050050463504971422347328043839986468787796414832122387526446757291082
CO_1010614356898694071962181
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 6.45247, 3.22623, 3.22623 ], [ 3.22623, 6.45247, 3.22623 ], [ 0, 0, 6.45247 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ 0.0004706069, 0.00047059710000000004, 0.0186080497 ], [ -0.2931578576, 0.2922166433, -5.8e-9 ], [ 0.2922166648, -0.2931578145, -7.9e-9 ], [ 0.0004705859, 0.0004705741, -0.018608036 ] ]
null
[]
null
null
null
-0.300416
null
0.216271
0.413923
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:18:08
11938731190006820845411820590778084662783573395306321683789678521263328387350331333658136259268713995796320702205147587428808881136317761212102765579415702
PO_1193873119000682084541182
{"dmin": 4.5625923635, "energy_corrected_per_atom": -0.07510409600000001, "energy_uncorrected": -0.3004163838, "w_energy": 1.8000000000000002e-08, "w_forces": [4.752e-07, 4.059e-07, 4.059e-07, 4.752e-07], "hash": "8840874597074599700213922640882330781764783319471279336223128459054425772392036498153824296375483021958936770203248913923645822025118730094603443762968481", "id": "MD_8840874597074599700213922"}
MD_8840874597074599700213922
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10106262015496039836937749538336903726217085492505994863167369613289529421892976803622214947550906556316753947203571497857412650133164901885677880752877823
CO_1010626201549603983693774
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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1
FHI-aims
DFT-PBE
null
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MD_1086845055867124744315202
2024-08-16T15:13:02
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PO_4870746038306022241564869
{"dmin": 3.5559970343, "energy_corrected_per_atom": -0.5718984445, "energy_uncorrected": -2.2875937778, "w_energy": 2.26e-08, "w_forces": [2.806e-07, 3.444e-07, 2.806e-07, 2.309e-07], "hash": "382552802661322099389461821701861658896269398717870988722446107214413220982391370972184443328057172055416883786216412931672164836659151587458691552641081", "id": "MD_3825528026613220993894618"}
MD_3825528026613220993894618
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
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CO_1010709605832571477656049
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
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2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 6.2921, 0, -4.6681989999999995 ], [ -5.113989, 3.577669, -6.876241 ], [ 0, 0, 12.117539 ] ]
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1
FHI-aims
DFT-PBE
null
[ [ 0.1968534154, -0.056070146800000005, 0.0395685953 ], [ -0.1968534154, 0.056070146800000005, -0.0395685953 ] ]
null
[]
null
null
null
-1.163543
null
0.208473
0.208473
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MD_1086845055867124744315202
2024-08-16T15:20:18
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PO_7333210121554626849011483
{"dmin": 3.8100004548, "energy_corrected_per_atom": -0.5817713192, "energy_uncorrected": -1.1635426384, "w_energy": 2.27e-08, "w_forces": [5.746e-07, 5.746e-07], "hash": "1353518769914609393838782392892887444772048608137288899632014090815238501690869578047090883819223586868543764234435861391371941894280089951961079811885677", "id": "MD_1353518769914609393838782"}
MD_1353518769914609393838782
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
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CO_1010869064285658205973682
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 6.57264, 0, -1.180803 ], [ -4.261138, 5.769188, -1.584661 ], [ 0, 0, 18.255193 ] ]
[ [ 0, 0, 0 ], [ 2.857051999620562, 2.019791000158895, 10.7142079993969 ] ]
[ true, true, true ]
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3
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1
FHI-aims
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null
[ [ 0.0012917887000000001, -0.0225988732, -0.0299681489 ], [ -0.0012917887000000001, 0.0225988732, 0.0299681489 ] ]
null
[]
null
null
null
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MD_1086845055867124744315202
2024-08-16T15:33:59
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PO_5896829346950161764123078
{"dmin": 6.0959989737, "energy_corrected_per_atom": -0.0178875008, "energy_uncorrected": -0.0357750016, "w_energy": 1.7600000000000002e-08, "w_forces": [4.632e-07, 4.632e-07], "hash": "7536289506307884471046094191132756235531805582688804911711816389461616899367993608752106429610459886554897217308555986432045001495926970699821746657011663", "id": "MD_7536289506307884471046094"}
MD_7536289506307884471046094
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
10109752950932073014265511748564523993984890994788871225827338503931479050590346059024359280756330576625106751717475933728650786067943541878008296205914807
CO_1010975295093207301426551
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu108
Cu
A
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[ "Cu" ]
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1
108
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0.050282275800000005, 1.0805359951 ], [ -0.8808542389, -0.981147881, 0.9102131953 ], [ -1.1253877362, 0.0845389768, -0.0642635126 ], [ 0.077097095, -1.1286311581, -0.1032228459 ], [ 0.1139315788, 0.1415571874, 0.0104824614 ], [ -1.0247326059, -1.1454604624, 0.0220544625 ], [ -1.1131955858, 0.028750535900000002, 0.0037032151 ], [ 0.0206996243, -1.1256713568, -0.049965317100000003 ], [ 0.20573421220000002, 0.1774326169, 0.1953871792 ], [ -1.0615680897, -1.193013916, -0.0669631844 ], [ -1.1111324127, -0.028807378800000002, -1.1261269484 ], [ -0.0326099355, -1.1064952529, -1.1365102955 ] ]
null
[]
null
null
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MD_1086845055867124744315202
2024-08-16T14:19:08
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PO_5241437863476987755488909
{"dmin": 2.6930508271, "energy_corrected_per_atom": -2.7095052522, "energy_uncorrected": -292.6265672417, "w_energy": 2.157e-07, "w_forces": [1.6469e-06, 2.6636000000000002e-06, 2.4207e-06, 2.4988e-06, 1.6427e-06, 5.4555000000000005e-06, 2.5808e-06, 2.6731000000000003e-06, 1.6418e-06, 5.0477e-06, 1.6232e-06, 1.6834e-06, 1.6761000000000001e-06, 2.7292e-06, 5.5088000000000005e-06, 2.7024e-06, 2.7644e-06, 5.6251000000000006e-06, 5.6812e-06, 2.8037e-06, 2.8060000000000003e-06, 5.5632e-06, 2.566e-06, 1.6243e-06, 1.6149e-06, 1.6650000000000002e-06, 5.2481e-06, 1.6171000000000002e-06, 2.5535e-06, 2.8224000000000003e-06, 5.5789e-06, 1.6102e-06, 2.6781000000000002e-06, 2.6591e-06, 2.6991e-06, 1.5949e-06, 1.7145e-06, 2.5838e-06, 2.6288e-06, 5.5540000000000005e-06, 2.6489e-06, 5.6258e-06, 2.7502e-06, 5.5869e-06, 2.7043e-06, 5.5226e-06, 1.5468e-06, 2.7593e-06, 2.4971e-06, 2.5822e-06, 5.6061e-06, 5.6274000000000005e-06, 5.6845e-06, 5.6358e-06, 5.6518e-06, 5.6746e-06, 5.6764e-06, 5.6801e-06, 2.4566e-06, 2.7447e-06, 2.5765000000000002e-06, 1.5803000000000001e-06, 5.5331000000000004e-06, 2.6528000000000002e-06, 5.6447e-06, 2.5038e-06, 5.634000000000001e-06, 2.8393e-06, 5.6007000000000004e-06, 2.5325e-06, 2.7749e-06, 1.7006e-06, 1.6816000000000001e-06, 1.7169e-06, 1.6177e-06, 5.0999e-06, 2.7969000000000003e-06, 2.8131000000000002e-06, 1.6163e-06, 5.3931e-06, 2.4757000000000003e-06, 2.6118e-06, 1.5975000000000002e-06, 2.6967e-06, 2.6388e-06, 1.6445e-06, 2.8754e-06, 5.5205e-06, 5.6951e-06, 2.7848e-06, 2.4917000000000002e-06, 5.6444000000000005e-06, 5.5705e-06, 2.7953e-06, 1.7166e-06, 2.7840000000000004e-06, 2.6082000000000003e-06, 1.5970000000000001e-06, 2.5009e-06, 2.4871000000000003e-06, 5.5138000000000005e-06, 1.694e-06, 2.543e-06, 2.5094e-06, 5.1228e-06, 1.6025000000000001e-06, 1.6259e-06, 1.6197000000000001e-06], "hash": "11535198640253536942223130392237206918775271241158240249588811234271759581541164039323376353035138195104928188846776118258568382830327868404214049060879442", "id": "MD_1153519864025353694222313"}
MD_1153519864025353694222313
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10110697980377492142401558861724814945868682917822869693309476339847518197557062351260518732819799774618333059488417078136355564511892940158443505890233883
CO_1011069798037749214240155
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.7395, 1.2465, 3.7395 ], [ 2.493, 4.986, 0 ], [ 4.986, 0, -2.493 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
11902917138056591261472421995372177795548389871764533466306245455810072161955157536220583842360131238163519720652509608183980641849328117362400665483060560
1
FHI-aims
DFT-PBE
null
[ [ 0.1440949756, 0.0684221466, 0.0241630905 ], [ -0.075753946, 0.042573537700000004, -0.12134896910000001 ], [ 0.002392059, -0.125038207, 0.055246134100000004 ], [ -0.0707330885, 0.0140425228, 0.0419397445 ] ]
null
[]
null
null
null
-0.203364
null
0.132683
0.161334
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:28:37
1396201723231751937606311694243927538527722780002321294110767322670031364457036888089401469698159258118244736400621283262598353984223858981906799503053548
PO_1396201723231751937606311
{"dmin": 5.4333675331, "energy_corrected_per_atom": -0.0508409375, "energy_uncorrected": -0.20336374980000002, "w_energy": 1.78e-08, "w_forces": [4.5850000000000004e-07, 4.602e-07, 4.618e-07, 4.672e-07], "hash": "464148249928122887644035887099974407955135945645912609249211873988004545322820467629539202835843414566015473519770297097541357446618719233948197557587661", "id": "MD_4641482499281228876440358"}
MD_4641482499281228876440358
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10113458652612017557748465755710306128855175232107382003998510774426502935440019493741910424237931187942770265799227009529865738799657209995395795600089397
CO_1011345865261201755774846
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 7.62 ], [ 6.59911, 0, 3.81 ], [ 3.70474, 5.46106, 3.81 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
7900535177012599797037401378564447537170812232737108370993717563948795558243470994630176960767095239037093385135560770020492526783611749054449491637029110
1
FHI-aims
DFT-PBE
null
[ [ 0.0017369595000000001, 0.0009578302000000001, 0.0027646012000000003 ], [ 0.0017369649, 0.0009578461000000001, -0.0027646092 ], [ -0.0171944244, 0.0283396928, -3.0000000000000004e-9 ], [ 0.0137205, -0.030255369100000002, 1.11e-8 ] ]
null
[]
null
null
null
-0.017141
null
0.018294
0.033221
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:07:01
5165309423483736665678190092678937001024846638321852518583963496610279042967572744513844019447791291785635824519853743778160660680660091407097910244830997
PO_5165309423483736665678190
{"dmin": 6.1806596752, "energy_corrected_per_atom": -0.0042851274, "energy_uncorrected": -0.017140509800000002, "w_energy": 1.75e-08, "w_forces": [4.6120000000000003e-07, 4.6120000000000003e-07, 4.6070000000000004e-07, 4.6070000000000004e-07], "hash": "3890863448346481652975765731932646048599666665479399855861293346940324059476394809947102024712190456572639125252217246879612690873443072931548561801158217", "id": "MD_3890863448346481652975765"}
MD_3890863448346481652975765
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10114060614827805401224876607579419155077485891090402609823437483400507993738517901620640316538440793045115550712413124114501589354576532280224912248644159
CO_1011406061482780540122487
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu5
Cu
A
[ 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
5
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0.5709219999999999, 1.640482, 0.776432 ], [ 4.789578, 0.580823, 0.411566 ], [ 0.7595400000000001, -1.336914, -0.910744 ], [ 4.994136, -1.089378, -2.6875549999999997 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
3177284230073859782819785279255132613629872209579937910678023309012866270960824923275028700197906453596993168291282727629632834948918399276484551676527023
2
FHI-aims
DFT-PBE
null
[ [ -6.7749683467, 2.9279019126, 3.1567005922 ], [ 2.0544615696, 5.3053774122, 2.4958477039 ], [ -0.0654996439, -0.45576010520000004, -0.8786351 ], [ 4.9133712896, -8.2412087685, -5.6819107089 ], [ -0.12736486860000001, 0.4636895488, 0.9079975127000001 ] ]
null
[]
null
null
null
-2.460532
null
5.482062
11.150912
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:13:20
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PO_2492017132245200562210345
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MD_5857569259629310424445871
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
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CO_1012088061560981490070804
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
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1,039.699982
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2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ -8.715330999999999, 9.051175, 8.6242 ], [ 9.944879, -8.959235, 8.483197 ], [ 9.286825, 9.225671, -9.638806 ] ]
[ [ 1.0538309994891557, 0.3347200000428416, 16.748388999997257 ], [ 5.768916999853158, -4.178736999690284, 12.546951999247536 ], [ 5.196925000373246, -4.430786000337602, 4.237890999778514 ], [ 5.871544000014559, 4.5152730002264665, 12.235879000317844 ], [ 9.649010000413208, 9.139400999493107, -1.4533309996877222 ], [ 0.04453200045199174, 9.100401000447016, -0.151153999855773 ], [ 9.403076999742762, 0.07269799991685083, -0.4431389998007709 ], [ 5.06719100028771, 4.872899999777271, 3.9855420001247044 ] ]
[ true, true, true ]
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1
FHI-aims
DFT-PBE
null
[ [ -0.002309245, 0.0019374623000000001, -0.0015617551 ], [ 0.0028914522, 0.0013806849, -0.0016096725 ], [ 0.0023009701, -0.00029830760000000003, 0.0013920359 ], [ 0.0026004960000000003, -0.0024075089, -0.0010674254 ], [ -0.000473734, -0.0002383297, -0.0008223671 ], [ -0.0037792194, -0.0001062217, 0.0037845852 ], [ -0.0002612505, -0.0019484789, -0.0014333309000000001 ], [ -0.0009694694000000001, 0.0016806996000000001, 0.0013179299000000001 ] ]
null
[]
null
null
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-0.006623
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0.003062
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MD_1086845055867124744315202
2024-08-16T14:59:08
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PO_6439735737471810204873854
{"dmin": 7.1644662182, "energy_corrected_per_atom": -0.0008279001, "energy_uncorrected": -0.0066232006, "w_energy": 1.74e-08, "w_forces": [4.6050000000000003e-07, 4.6050000000000003e-07, 4.6050000000000003e-07, 4.6050000000000003e-07, 4.6050000000000003e-07, 4.6050000000000003e-07, 4.6050000000000003e-07, 4.6050000000000003e-07], "hash": "2974452767791761360201045325090795479238352816162413178529702701021174861827293410756105065812212985866756754183714456622054034471179377981895451923797671", "id": "MD_2974452767791761360201045"}
MD_2974452767791761360201045
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
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CO_1012243693712375192154751
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu16
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
16
[ [ 21.121681, 0.106663, -0.340614 ], [ -0.153075, 21.018596, 0.404121 ], [ 10.259805, 10.433704, 5.591981 ] ]
[ [ 20.999857999613074, 19.774494000256194, 0.38306400009531133 ], [ 10.266781999007641, 11.756257999076169, 5.233936999960779 ], [ 23.574198000585525, 22.435563998835732, 1.833365999872938 ], [ 2.6063250003362226, 3.956862000374123, 1.0649699997851565 ], [ 21.107658999696685, 4.059723000953285, 0.0613690001226714 ], [ 10.270593000363414, 17.049757001069757, 5.376110000096679 ], [ 23.655952000724987, 6.63941500053692, 1.43566899986841 ], [ 2.5153020002640756, 9.142458999682797, 1.2233149998964268 ], [ 5.156415001181007, 19.677756001238052, 0.5935220001332612 ], [ 15.560060000873795, 11.786486001051594, 5.208972000067282 ], [ 7.740934999099753, 22.304060999657843, 2.0115449999905572 ], [ 7.8760519995829466, 4.008073999854959, 1.03279899996479 ], [ 5.280657000108817, 3.9877859998683998, 0.3738820001904262 ], [ 15.543962000222914, 17.037026000419228, 5.2627870001945 ], [ 7.855519999355069, 6.5735960006061385, 1.7648819997984584 ], [ 7.767568000116362, 9.236987999683883, 1.1363110000594552 ] ]
[ true, true, true ]
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1
FHI-aims
DFT-PBE
null
[ [ 0.07208755480000001, 1.2867407035, -0.2739679935 ], [ 0.4273316965, -0.40190652200000004, 0.8247620959 ], [ -0.1028787714, 0.9380813969, -0.9320765007 ], [ -0.0268126479, -0.36108841080000004, -0.15268938940000001 ], [ 0.7817308541, 0.3441059701, -0.1669556443 ], [ 0.5863775027, -1.0653701108, 0.6660269658 ], [ -0.12329957130000001, 0.4262116932, -1.0557069949 ], [ -0.022952687700000002, -1.2686151041, 0.1617805233 ], [ 0.011052783600000001, 1.2926116097, -0.189118205 ], [ 0.10438434270000001, -0.4531465676, 1.072526 ], [ -0.5706251431, 1.0874360963, -0.60417149 ], [ -0.756077769, -0.35612439160000003, 0.1342382064 ], [ 0.0169652122, 0.3408463885, 0.1333019936 ], [ 0.135920915, -0.9273495257000001, 0.9486939400000001 ], [ -0.4779499641, 0.3953224124, -0.8048596831 ], [ -0.055254307200000005, -1.2777556381, 0.2382161757 ] ]
null
[]
null
null
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MD_1086845055867124744315202
2024-08-16T15:07:06
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PO_2327972637615556562465890
{"dmin": 2.6677151381, "energy_corrected_per_atom": -1.5014465095, "energy_uncorrected": -24.0231441512, "w_energy": 3.76e-08, "w_forces": [3.6330000000000003e-07, 4.91e-07, 3.602e-07, 8.610000000000001e-07, 5.656e-07, 3.4010000000000003e-07, 4.3e-07, 3.771e-07, 3.672e-07, 4.2e-07, 3.459e-07, 5.791e-07, 8.763000000000001e-07, 3.5770000000000003e-07, 4.89e-07, 3.692e-07], "hash": "7701414377638208206617930129268989283914902787934460365306857234523860052564341034704928580688480057153931774733828699763415125707609694240997835747004109", "id": "MD_7701414377638208206617930"}
MD_7701414377638208206617930
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
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CO_1012294150215966669197134
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.104676, 1.566457, -2.1223549999999998 ], [ 2.958286, -0.6967679999999999, 2.832758 ], [ 0.43146199999999996, -0.8159700000000001, -2.376384 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ 0.5105613415, -0.4044849021, -0.9147590824 ], [ -0.47021993840000004, -0.3802910605, -0.026162353000000003 ], [ -0.23188512460000002, 0.0438401261, -0.1736681566 ], [ 0.1915437215, 0.7409358365000001, 1.1145895921 ] ]
null
[]
null
null
null
-2.844
null
0.843332
1.35203
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MD_1086845055867124744315202
2024-08-16T14:49:48
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PO_1523395548473614841976588
{"dmin": 2.549346468, "energy_corrected_per_atom": -0.7109999455, "energy_uncorrected": -2.8439997818, "w_energy": 2.42e-08, "w_forces": [2.826e-07, 4.6770000000000004e-07, 5.885000000000001e-07, 2.26e-07], "hash": "4072830631983947850807036887179648171662473290391122130448449805797927847800094878895300369042413055901611220815673649115378509057170074948631179975193372", "id": "MD_4072830631983947850807036"}
MD_4072830631983947850807036
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
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CO_1012314514292584315246039
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 1.348067, -2.531158, 0.070426 ], [ 1.574074, 2.469474, -0.056137 ], [ 0.26302000000000003, -0.34568699999999997, 9.372038 ] ]
[ [ 1.6372619999332259, -2.7515289999311765, 9.4294519997445 ], [ 1.7899970001209953, 0.6071899999914623, 6.987023999662516 ], [ 0.24296300007556712, -0.0805009999752545, 4.739760000422711 ], [ 1.3842619999559205, -1.0251889999093047, 2.23239399983899 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ -0.0090343573, -0.1357437346, -0.137165226 ], [ -0.0244656086, 0.0176017142, 0.016062286500000002 ], [ 0.0038193124, -0.0256126958, 0.0071223200000000006 ], [ 0.0296806535, 0.1437547161, 0.1139806195 ] ]
null
[]
null
null
null
-12.876556
null
0.110011
0.19319
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:01:03
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PO_1059625112478825024656180
{"dmin": 2.5762067284, "energy_corrected_per_atom": -3.2191389124, "energy_uncorrected": -12.8765556498, "w_energy": 3.897e-07, "w_forces": [9.9222e-06, 1.0280600000000001e-05, 1.0285100000000001e-05, 9.9489e-06], "hash": "10669294555209980850583830896123411720951043469528634568506878669705671644110311115252050948599147246826031551204636531364246344234455965464637479096102673", "id": "MD_1066929455520998085058383"}
MD_1066929455520998085058383
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10126349573121393155378381332613819997193999336792229313613878154462384045837315065301086499088526306087996296505969274423313130016885327853707134989149296
CO_1012634957312139315537838
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ -1.108733, 2.717785, 1.6168179999999999 ], [ -2.823705, -1.174195, 1.66479 ], [ 0.25925899999999996, -1.700091, -1.558732 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ -0.6289284552000001, -0.1855198509, 0.12795629290000002 ], [ 0.0133989234, -0.7908165149, -0.2233865305 ], [ 0.6088034981, 0.5902765369, -0.2440158851 ], [ 0.0067260336, 0.3860598289, 0.3394461227 ] ]
null
[]
null
null
null
-3.66866
null
0.721615
0.88239
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:12:20
13253993123466548962161055807317016536210933146785451179206530366773109826316547053911235687180787116954245605072678088615787825867793874898459516268634470
PO_1325399312346654896216105
{"dmin": 2.3210278079, "energy_corrected_per_atom": -0.9171651172, "energy_uncorrected": -3.6686604688, "w_energy": 2.69e-08, "w_forces": [4.913000000000001e-07, 4.241e-07, 3.995e-07, 5.621e-07], "hash": "207519470115169743436435091292772895792959796714879772999288611179344191296524048725229978042973058540532486698455996794279413641488367896429732871163232", "id": "MD_2075194701151697434364350"}
MD_2075194701151697434364350
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10129811700719257127048841322333572721670427430838513348821778314101799739035106197830231134152501450152195898622355979616375347475488727783673923410622154
CO_1012981170071925712704884
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu7
Cu
A
[ 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
7
[ [ 2.5907999999999998, 0, 0 ], [ 0, 2.5907999999999998, 0 ], [ 0, 0, 15.571764 ] ]
[ [ 1.2953999999999999, 1.2953999999999999, 0 ], [ 0, 0, 1.8319719997940869 ], [ 1.2953999999999999, 1.2953999999999999, 3.6639449992954223 ], [ 0, 0, 5.495917000646686 ], [ 1.2953999999999999, 1.2953999999999999, 7.327889000440773 ], [ 0, 0, 9.15986100023486 ], [ 1.2953999999999999, 1.2953999999999999, 10.991833999736196 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5081309814162094340555411882509762048073635073291437122255905077928642515558194201446984586048425539542801718628876879100811087661648472267120237653098530
1
FHI-aims
DFT-PBE
null
[ [ 1.013e-7, 2.51e-8, 0.2825115333 ], [ -2.663e-7, 3.3000000000000004e-8, -0.1936991884 ], [ 1.0070000000000001e-7, -9.92e-8, 0.0168685391 ], [ -4.61e-8, 6.2e-8, -0.0000411291 ], [ -1.56e-8, -2.698e-7, -0.016867336 ], [ -8.3e-9, 2.9780000000000003e-7, 0.1937108117 ], [ 1.344e-7, -4.89e-8, -0.28248323070000003 ] ]
null
[]
null
null
null
-24.626925
null
0.140883
0.282512
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:00:23
1598571473387109071098249667847719288637769137916537059974911206798681078570437299817732124949053165123338378610640991676591248767389529869356613442086487
PO_1598571473387109071098249
{"dmin": 2.5907998241, "energy_corrected_per_atom": -3.518132145, "energy_uncorrected": -24.6269250149, "w_energy": 6.119e-07, "w_forces": [1.49654e-05, 1.55755e-05, 1.61553e-05, 1.61598e-05, 1.61553e-05, 1.55754e-05, 1.4965600000000001e-05], "hash": "7910862143166870880651096481105975510702880127096158101084550312238911506523540081642096402725436668375836032407835412679843205197732565700675569236085898", "id": "MD_7910862143166870880651096"}
MD_7910862143166870880651096
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10132918952613845927418840287030067823295816305390214946066312694644918418850363369330842251658836374749911752215176557850171809744293253383666228982196788
CO_1013291895261384592741884
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu
Cu
A
[ 29 ]
[ "Cu" ]
[ 1 ]
1
1
[ [ 3.742016, 0, -4.73288 ], [ 1.745941, 1.346265, -5.656281 ], [ 0, 0, 6.260481 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3860102983877764612465929174611472998838773617689055545147298206818113526404497922794970666016280283127602616744297943903759349055467080784266102937455063
1
FHI-aims
DFT-PBE
null
[ [ 0, 0, 0 ] ]
null
[]
null
null
null
-2.802692
null
0
0
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:16:47
8947842978791928760960157567795983146368055979143600685515609503931736182707727649824388756077092079704272424746423041226277985010089188290439020967961778
PO_8947842978791928760960157
{"dmin": 2.2860002331000002, "energy_corrected_per_atom": -2.8026917944000003, "energy_uncorrected": -2.8026917944000003, "w_energy": 2.3740000000000002e-07, "w_forces": 6.2698000000000005e-06, "hash": "7062694384736810889862317043275638401516581921067921909662555264361924316044604097698547101533274685735103231868038121336716873997759371968734945096583293", "id": "MD_7062694384736810889862317"}
MD_7062694384736810889862317
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10134567358118841168392744756333817724529768542079524494366633265002209373222836947806651501869611845933646243316368943697045459803247314496859244378601386
CO_1013456735811884116839274
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ -0.152689, 6.393758, 6.535234 ], [ 6.978662, 0.19977299999999998, 6.383867 ], [ 6.928179, 6.880707, -0.168729 ] ]
[ [ 0.03617599968479959, 6.258557999992035, 6.5136389997706425 ], [ 6.955698000164201, 9.861950999539058, 3.106673999969388 ], [ 3.6117059997387106, 0.2801899999049909, 3.3951540003110403 ], [ 10.19396199954073, 10.048270999645602, 12.712583999773999 ], [ 10.255567000194997, 10.013575999939688, 6.218849000293985 ], [ 10.207999999922004, 6.996666999839517, 9.782941000013192 ], [ 6.926411000306827, 3.6657140000354236, 3.0875500000657765 ], [ 7.0437259998843, 6.841348999602776, 6.437975999758622 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8601686781754080713105300722802371319378965670198810683535580233134055830242152729792113409639573313142356183336355272863434888312080883462737168131765301
1
FHI-aims
DFT-PBE
null
[ [ 0.09333620050000001, -0.06685198810000001, -0.0002516787 ], [ 0.0860801134, -0.0919813548, 0.0462981396 ], [ -0.0356103335, 0.20338606210000001, 0.23162922730000002 ], [ -0.0800027104, -0.080996301, -0.1641368551 ], [ -0.132913848, -0.1660240559, -0.1946674192 ], [ -0.1060234842, 0.1652109431, 0.1503675073 ], [ 0.03797635, -0.0151031492, -0.0596950475 ], [ 0.1371577121, 0.0523598438, -0.0095438737 ] ]
null
[]
null
null
null
-3.794989
null
0.189267
0.3103
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:24:06
10239965792156716209220585655822722539869638011849490082847016453873409798575330808760747429946374887008134794362725061295022495239868113439618988858440446
PO_1023996579215671620922058
{"dmin": 4.1440578661, "energy_corrected_per_atom": -0.4743736133, "energy_uncorrected": -3.7949889066, "w_energy": 2.16e-08, "w_forces": [5.621e-07, 5.594e-07, 5.195000000000001e-07, 5.476000000000001e-07, 5.258e-07, 5.367e-07, 5.665e-07, 5.574000000000001e-07], "hash": "4162552773111561203668337941475613070870690574637603056614739453966550011845235620926335181783189767560491653011206182770131741177225862625293917237198526", "id": "MD_4162552773111561203668337"}
MD_4162552773111561203668337
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10134994210995964609257855835226167567678230395347073880995491695502218770954957880508426089485717839240551507750525610869717982411448478723810976269337800
CO_1013499421099596460925785
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ 4.023155, 0, 0 ], [ 0, 2.8448, 0 ], [ 0, 0, 11.3792 ] ]
[ [ 2.0115769999218336, 1.4224, 0 ], [ 0, 0, 1.4224 ], [ 2.0115769999218336, 1.4224, 2.8448 ], [ 0, 0, 4.267200000000001 ], [ 2.0115769999218336, 1.4224, 5.6896 ], [ 0, 0, 7.112 ], [ 2.0115769999218336, 1.4224, 8.534400000000002 ], [ 0, 0, 9.956800000000001 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5178313088294929594377496597415973401171608212956201813635683036016712974038483382483687156032516158430590880643749831918599325807027990264286173036760182
1
FHI-aims
DFT-PBE
null
[ [ 8.64e-8, 2.42e-8, 4.31e-8 ], [ -8.61e-8, -2.34e-8, 1.03e-8 ], [ 8.62e-8, 2.25e-8, -7.35e-8 ], [ -8.660000000000001e-8, -2.2400000000000002e-8, -3.56e-8 ], [ 8.63e-8, 2.2400000000000002e-8, 1.312e-7 ], [ -8.6e-8, -2.22e-8, -1.17e-8 ], [ 8.63e-8, 2.26e-8, -5.69e-8 ], [ -8.65e-8, -2.38e-8, -7.000000000000001e-9 ] ]
null
[]
null
null
null
-26.677446
null
0
0
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:12:09
4356789999370377068482888880493196221385495465983047852233979534588947874322997983202767787333921643035154087193360458591220810717979735673455869620297921
PO_4356789999370377068482888
{"dmin": 2.8447997376, "energy_corrected_per_atom": -3.3346807893, "energy_uncorrected": -26.6774463146, "w_energy": 4.5850000000000004e-07, "w_forces": [1.2108500000000001e-05, 1.2108500000000001e-05, 1.2108500000000001e-05, 1.2108500000000001e-05, 1.2108500000000001e-05, 1.2108500000000001e-05, 1.2108500000000001e-05, 1.2108500000000001e-05], "hash": "10947300956140154951116835309717151903467584852101982459335203831250141535588472034286124426663852298923776068805457387472714039733234759999504873251490187", "id": "MD_1094730095614015495111683"}
MD_1094730095614015495111683
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10137034926187490529295226250107065494782542244787185497902438455049981470815770406494165473927768655263749021228672805545450451900816927910408892975478321
CO_1013703492618749052929522
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 2.6924, 0, 0 ], [ 0, 2.6924, 0 ], [ 0, 0, 4.188391 ] ]
[ [ 1.3462, 1.3462, 0 ], [ 0, 0, 1.903813999830625 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12061093371726001968602801251412509926423913916605653680056758977914491736811470453299616150412350528150303329713660688833203809542574896991918948810244903
1
FHI-aims
DFT-PBE
null
[ [ -7.59e-8, -1.86e-8, -0.206669722 ], [ 7.59e-8, 1.86e-8, 0.206669722 ] ]
null
[]
null
null
null
-6.891582
null
0.20667
0.20667
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:18:37
12614891280830527360027699172786438842599607880607605565877455777833009568277671654626609931360172377698927293762333146712493734425019563709418203879029829
PO_1261489128083052736002769
{"dmin": 2.6923997895, "energy_corrected_per_atom": -3.4457912056, "energy_uncorrected": -6.8915824111, "w_energy": 5.433000000000001e-07, "w_forces": [1.37615e-05, 1.37615e-05], "hash": "7590540503609356634128640915843115415151454007271107182386728781222035794195355508752437695248521211958090364602645933561594425780349330432515261726173382", "id": "MD_7590540503609356634128640"}
MD_7590540503609356634128640
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10138882870415054039185669695617309229314439576659286009506565128183286617702884406863094784738492066931137664917118861490456175550680057944527469776296325
CO_1013888287041505403918566
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 3.5935889999999997, 0, -4.006591 ], [ 4.249602, 2.392587, -3.027784 ], [ 0, 0, 11.205111 ] ]
[ [ 0, 0, 0 ], [ 3.0997509997980046, 0.4247249999853546, 3.9546449999332074 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5552549912124258293260607837416962708148992474482514038696410190423584726127020148872539955363661193776873276441437093334668137967192640319522324914189986
1
FHI-aims
DFT-PBE
null
[ [ -0.0944997764, 0.2265071451, -0.5066172449 ], [ 0.0944997764, -0.2265071451, 0.5066172449 ] ]
null
[]
null
null
null
-3.473366
null
0.562936
0.562936
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:16:29
8233759649584158521959982841712557496718822466354411498916623655718235465726464624186496577854036064350248678581646855745764614083334167117056376680716396
PO_8233759649584158521959982
{"dmin": 2.6669999535, "energy_corrected_per_atom": -1.7366828722, "energy_uncorrected": -3.4733657444, "w_energy": 4.38e-08, "w_forces": [8.794e-07, 8.794e-07], "hash": "2379578410250275282418455609058911963480419701646398914900770933261502506123189926069939487047502404745671985961760462459671816351329793209211598592818454", "id": "MD_2379578410250275282418455"}
MD_2379578410250275282418455
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10140724652651520803213618932882386506885762683715240262300244776710627488464659655754112972748489320865833249588982741639433835150128167101105888234230575
CO_1014072465265152080321361
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu3
Cu
A
[ 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
3
[ [ 3.048, -1.759764, 14.93209 ], [ 0, 3.519527, 14.93209 ], [ -3.048, -1.759764, 14.93209 ] ]
[ [ 0, 0, 0 ], [ -2.634929158631394e-17, -1.400326498491705e-10, 9.954725999699981 ], [ -8.467301087620171e-17, -9.998599676009511e-7, 34.84154400030002 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6171726094677107366226897612535407714983835925199756986808578663895373781862646439502913765750545658157358712485241639862136214735566682420099648967404360
1
FHI-aims
DFT-PBE
null
[ [ -3e-10, -4.8e-9, -3.71e-8 ], [ -5.847e-7, -0.0005062659, -0.000039468 ], [ 5.849e-7, 0.0005062706000000001, 0.0000395051 ] ]
null
[]
null
null
null
-0.212708
null
0.000339
0.000508
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:34:15
6144973364513622890116862002092076816648106552981398256726533451566643658967668104150104074590866583152973800654394665624718164673168673745310452206680234
PO_6144973364513622890116862
{"dmin": 6.0959989159, "energy_corrected_per_atom": -0.070902778, "energy_uncorrected": -0.2127083341, "w_energy": 1.8000000000000002e-08, "w_forces": [4.745e-07, 4.745e-07, 4.745e-07], "hash": "4109462023414613273738703299503497153308779663397622080089362429827692815962226052797041888352645328178162965267126206933113398566789837815474018681974728", "id": "MD_4109462023414613273738703"}
MD_4109462023414613273738703
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
1014501896056648764491666831025093724600393901891520188847206116333208696730511224088539548858083029926437650431798256661006312085986336782070715389161755
CO_1014501896056648764491666
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.05329, 1.52664, 1.52664 ], [ -1.52664, 4.57993, 3.05329 ], [ 0, 0, 6.10657 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
3119429130553578193229797849334653942780324024335385573340175016760572873603973218776549678808506667637879644224202621718698840479262685795173995351566590
1
FHI-aims
DFT-PBE
null
[ [ 0.7052486896, 0.3619011487, 0.3611733961 ], [ -0.7251889565, -0.350747945, -0.3398598203 ], [ 0.030947034300000002, -0.0691505367, 0.02759996 ], [ -0.0110067674, 0.057997332900000004, -0.048913535800000005 ] ]
null
[]
null
null
null
-0.86845
null
0.475675
0.874316
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:49:48
2132437056175061460474541647078339929072642460487970298867653865791114453236134903127141695672912228805292645538220917985326500756888561872372266369945518
PO_2132437056175061460474541
{"dmin": 3.7394971859, "energy_corrected_per_atom": -0.21711240750000002, "energy_uncorrected": -0.8684496298000001, "w_energy": 1.92e-08, "w_forces": [2.877e-07, 2.868e-07, 5.027e-07, 5.03e-07], "hash": "2140111172741423926508228870028583146572769678015285735120235755115963078474342423697138254139440842431277625617615231299539159681768811496976046484150831", "id": "MD_2140111172741423926508228"}
MD_2140111172741423926508228
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10149086470901137769469352478531924739087727027197439506255830142215698558088591184929883974449752629854414229252674713368169408604775684065975915448463973
CO_1014908647090113776946935
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 1.389618, -2.499553, -0.017887999999999998 ], [ 1.439116, 2.456689, -0.002843 ], [ 0.098337, 0.082824, 9.122747 ] ]
[ [ 2.784148000018845, -0.08471999991016331, 0.0005739996549411043 ], [ 1.5484469999526889, 0.8905879999467688, 6.787519999798432 ], [ 2.85665699991255, -0.01569700007691976, 4.504116999614122 ], [ 1.4817810000243223, -0.845616000161611, 2.2621210004380417 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4152502374606553386299894881875687827120524631185533846556766000332411458151751331776552335592548084727189521181103111798446835157528397958030562792171185
1
FHI-aims
DFT-PBE
null
[ [ 0.049441183400000005, 0.0245910794, -0.0574734197 ], [ -0.0329945916, -0.0201925888, 0.036530466000000004 ], [ 0.0354624952, 0.008416306200000001, 0.023666553400000002 ], [ -0.051909087000000007, -0.0128147968, -0.0027235997 ] ]
null
[]
null
null
null
-13.46091
null
0.057475
0.079702
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:59:01
12987309522860753903816095657583939357683074504301760330039376150061162839945250714384566458005022598811455750891702596448830814687525031579759590475930705
PO_1298730952286075390381609
{"dmin": 2.7184034577, "energy_corrected_per_atom": -3.3652274565, "energy_uncorrected": -13.4609098258, "w_energy": 4.797e-07, "w_forces": [1.25892e-05, 1.26334e-05, 1.26453e-05, 1.26329e-05], "hash": "4401852201537997920883180522689644113138295240779130979755752694608782553828095437043564527242040560877855185230920228027780750616602366095266010312938099", "id": "MD_4401852201537997920883180"}
MD_4401852201537997920883180
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10153892664180474560541541252090941727426260595443263191372737109493704732877945830489486220493391311850960421488039390923462563262019816151731672511643385
CO_1015389266418047456054154
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 3.81 ], [ 2.5994, 0, 1.02447 ], [ 1.53332, 2.55044, 1.43087 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
793083545833705876964899827815304593868783409822890991586628567589797333747339815561930788927355824445569207541552292325809583144560604686987146525224037
1
FHI-aims
DFT-PBE
null
[ [ 1.1200738033, 0.13581539780000002, 0.7606445826 ], [ 0.1482168394, 0.1842107688, -0.4871778645 ], [ -1.5017716328000001, 1.0188557875, -0.2067583054 ], [ 0.2334809901, -1.3388819541, -0.0667084127 ] ]
null
[]
null
null
null
-3.464459
null
1.272371
1.826509
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:15:21
12820556621161091635158706553607542852749159293094242900301065525056891879765366169831567535724955394622232262602947141428245984921008506219657928447481220
PO_1282055662116109163515870
{"dmin": 2.793996983, "energy_corrected_per_atom": -0.8661147017, "energy_uncorrected": -3.4644588068, "w_energy": 2.62e-08, "w_forces": [2.426e-07, 5.349000000000001e-07, 1.5950000000000002e-07, 2.426e-07], "hash": "11613420958108231709383898253140139741497171635569943902490917998149018217218255726209835850069925636331146760623423102131702229525844957504469177358787739", "id": "MD_1161342095810823170938389"}
MD_1161342095810823170938389
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
10156103360315541395585532609597059999979853086325401291669485471507329234129049641257072590469345421244772134029964648868209948322767983485211537658464226
CO_1015610336031554139558553
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 4.24413, 0, 3.3608190000000002 ], [ 1.227527, 8.882986, 1.243131 ], [ 0, 0, 9.093889 ] ]
[ [ 0, 0, 0 ], [ 0.9092159999958283, 2.660790000370732, 5.004513000429664 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2718437189326828988700317078564092496693295621575753032955780071924873608184736851313334091485498677153124005753896692485360705977310029051208746333943333
1
FHI-aims
DFT-PBE
null
[ [ -0.17477450960000002, 0.257964947, 0.0172221555 ], [ 0.17477450960000002, -0.257964947, -0.0172221555 ] ]
null
[]
null
null
null
-0.400554
null
0.312072
0.312072
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:20:36
6348832157189374634996511826871286451033155179470446287278413868891050526788321304557057437732213227798262849633828095138647830733848360675651018189320487
PO_6348832157189374634996511
{"dmin": 4.572000085, "energy_corrected_per_atom": -0.2002770103, "energy_uncorrected": -0.4005540205, "w_energy": 1.9e-08, "w_forces": [4.576e-07, 4.576e-07], "hash": "2506706981770920741508790519694496998666466531397900315629448138738876334040032239627628934575996773973811849645343503356572822767987245348234870018474572", "id": "MD_2506706981770920741508790"}
MD_2506706981770920741508790
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10161541981513328302377444560493534348146179851375226610817299916209209778649800291958150114546613412591518001279052863997338126894046820114810244117213578
CO_1016154198151332830237744
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 9.921471, 0, -7.11562 ], [ -3.876646, 3.968448, -12.360006 ], [ 0, 0, 16.600254 ] ]
[ [ 0, 0, 0 ], [ 0.20609200066752825, 1.567904999820192, 10.18838899940712 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ -0.0041584629, 0.006026094, -0.0144173084 ], [ 0.0041584629, -0.006026094, 0.0144173084 ] ]
null
[]
null
null
null
-0.015252
null
0.01617
0.01617
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:33:17
5478446948799727928872658958207441607572147671338928330712816874259568455256737248324719558037150028692490071852518143983003368151836993634384642650973863
PO_5478446948799727928872658
{"dmin": 6.6039997562, "energy_corrected_per_atom": -0.007625818, "energy_uncorrected": -0.015251635900000001, "w_energy": 1.75e-08, "w_forces": [4.617e-07, 4.617e-07], "hash": "9584588450119440218198466054685433797126068143306161930041045639147045945006989152096947607480183512581820254863462260759048580785833251812373761962695976", "id": "MD_9584588450119440218198466"}
MD_9584588450119440218198466
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
10163581644915549629517065348203580257228805937115101236444700074715612540583021805982303909162182023935118332476891123407292161795153170857880042012580216
CO_1016358164491554962951706
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu3
Cu
A
[ 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
3
[ [ 6.771341, -0.31849099999999997, -0.284484 ], [ -3.447901, 5.990176, 0.279827 ], [ 0.10618000000000001, -0.012275999999999999, 3.8206160000000002 ] ]
[ [ 3.2429659997166076, 1.7586070000900467, 1.8285070001764374 ], [ 0.041732000385817, 0.0109439998473802, 0.1392629998530552 ], [ 0.09567699997780103, 4.0022710002711515, 1.9576080001491816 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
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1
FHI-aims
DFT-PBE
null
[ [ -0.21249073440000002, -0.1184819584, -0.030575614100000002 ], [ 0.0715666258, -0.019933834100000002, 0.0551733962 ], [ 0.14092410860000001, 0.1384157926, -0.024597782000000002 ] ]
null
[]
null
null
null
-2.860522
null
0.178933
0.245204
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:37:14
1401260820315031443625041024029816846541046317477044001215732644277813726660450624166586061023580958215723842234481666843954211398617323956761189121622515
PO_1401260820315031443625041
{"dmin": 3.7615738817, "energy_corrected_per_atom": -0.9535074750000001, "energy_uncorrected": -2.8605224251, "w_energy": 2.74e-08, "w_forces": [6.834e-07, 7.183000000000001e-07, 6.969000000000001e-07], "hash": "12928752429954134399727925416252821639616962349766286840318767923596911545573769981684810856210473045733445245285939567060895791307220403266618571208763206", "id": "MD_1292875242995413439972792"}
MD_1292875242995413439972792
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10166083326636140452091926468684462164673231473480839107674949703109433302171838719728604380084456289107552215731079372469422672607171681078146833551222041
CO_1016608332663614045209192
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 0.320839, -5.731581, 0.526882 ], [ -1.204012, -1.5292, -2.642253 ], [ -1.679727, -0.264634, -1.274738 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
3059555276411335931964956561276235424292458951744404812170239730056385049042453619288247122375162170839240714072963857495832030629274658273792011290215065
1
FHI-aims
DFT-PBE
null
[ [ 1.0867072388, 0.1524898042, 0.8056605963 ], [ -0.0055878926, 0.0186448564, -0.0137553688 ], [ 1.381427578, -3.6202826998, -3.8672241940000003 ], [ -2.4625469242, 3.4491480391, 3.0753189664 ] ]
null
[]
null
null
null
-3.234401
null
3.023986
5.474506
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:50:10
3735703809214733757397132332337834281195315109212200705971234029516271924791374768458316654718209799271174059348558760510329651308387310074512735259028603
PO_3735703809214733757397132
{"dmin": 1.922375927, "energy_corrected_per_atom": -0.8086001597, "energy_uncorrected": -3.2344006388, "w_energy": 2.5400000000000002e-08, "w_forces": [2.353e-07, 6.711e-07, 2.1700000000000002e-08, 2.36e-08], "hash": "8848890478772784708700031423700174836616098429573993187049945914924097764339029093388924969243512851319367125171530635948844468613978662674548559197494597", "id": "MD_8848890478772784708700031"}
MD_8848890478772784708700031
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:41
10169490655651411783040343949543045931634949208440754184602563668566481261610201828839857325865896287895552360093443398408535637794898215647562290271392588
CO_1016949065565141178304034
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 3.624944, 3.111312, 2.8590169999999997 ], [ 1.203463, -0.603563, 5.346086 ], [ 0.548975, 4.943396, 3.265372 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
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1
FHI-aims
DFT-PBE
null
[ [ 0.0326277034, -0.0017559383, 0.10134852820000001 ], [ -0.8552347225, 0.43826939140000004, 0.1246932097 ], [ 0.0044793181, 0.0483692759, -0.118576263 ], [ 0.8181277010000001, -0.484882729, -0.1074654748 ] ]
null
[]
null
null
null
-1.028985
null
0.540187
0.969048
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:30:24
8991550332417772199684483525824221666067352849128225453816096314117920048625877504228716409579975841163917636117200739411093853083877893822924689410038704
PO_8991550332417772199684483
{"dmin": 3.6032265344, "energy_corrected_per_atom": -0.25724617, "energy_uncorrected": -1.0289846798, "w_energy": 1.95e-08, "w_forces": [5.094e-07, 2.657e-07, 5.069e-07, 2.6890000000000003e-07], "hash": "11320976117067019225192663176940306821589844455931056571981866465993855710335444609865667682742573723112260713155345828195749992926115765026238039457405015", "id": "MD_1132097611706701922519266"}
MD_1132097611706701922519266
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
101695632151276911761243319309785924879418240300325974766038271666104877351899136064282615715972694843548783850161999572113885016024459403083223974595015
CO_1016956321512769117612433
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.88585, 0, 1.88585 ], [ 0, 3.77171, 0 ], [ -3.77171, 1.88585, 1.88585 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
12365974496273180512169989122604578311094042022144663917796074978294742979256088469246593982178865566254773304839017370906629392507613302243735260358492657
1
FHI-aims
DFT-PBE
null
[ [ 0.9730189205, 0.3978924171, 1.0490092096 ], [ -0.9777109204000001, -0.0190310498, -1.0214541672 ], [ -0.2817516673, -0.507876081, 0.1375379769 ], [ 0.28644366720000003, 0.1290147137, -0.1650930193 ] ]
null
[]
null
null
null
-2.655116
null
0.962734
1.485094
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:19:05
12136499889805886322207828608807256251742417371553917085880231420607205946307273394817876168947482463799249829578461885504296259536100015461793984721345204
PO_1213649988980588632220782
{"dmin": 2.6669946466, "energy_corrected_per_atom": -0.6637789342, "energy_uncorrected": -2.6551157368, "w_energy": 2.36e-08, "w_forces": [1.9470000000000002e-07, 2.0810000000000002e-07, 4.602e-07, 5.544e-07], "hash": "9141294394620542574156157850226664697062272459698144179778607247880952012890445070751406267890991045221544186415232790636296784183206553293475442912932168", "id": "MD_9141294394620542574156157"}
MD_9141294394620542574156157
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10170248905570796246983055006000079687447608473066766759889995380409312425443641793803534987840556795539717920758851016192044550464030284896452017059002002
CO_1017024890557079624698305
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ -4.059837, 3.873876, 3.942458 ], [ 4.171862, -3.768862, 4.260467 ], [ 4.265878, 4.22653, -3.7626619999999997 ] ]
[ [ 4.176004999791187, -3.6740800000039435, 4.2580190001579785 ], [ 6.306616000144986, 2.3757909999011955, 2.446249999727764 ], [ 6.199120000006203, 2.410849000268435, -1.4886720000136868 ], [ 2.206906999904428, 2.1321690002061318, 6.275764999800178 ], [ 0.22700499987265388, 0.1080839999126056, 3.9916430001225933 ], [ 4.402570999999879, 0.19354399987321247, 4.21882599977259 ], [ 4.327987999996089, 0.24105499968799943, 0.41625600029607823 ], [ 2.160253000148493, 2.2714529998483792, 2.130956000190168 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7051977242291788015261916707249523820025145762796460504177454980139871534419049418023607828147678212966728299107807703342772960039644480282633379023434198
1
FHI-aims
DFT-PBE
null
[ [ 0.0519350462, 0.12693481950000002, -0.0044796726 ], [ -0.1814426778, -0.11025574120000001, -0.1239212697 ], [ -0.2142469877, 0.1783623234, 0.3294684486 ], [ -0.3053233268, 0.095034831, 0.0398368376 ], [ 0.33396007, -0.1642880657, -0.1807271134 ], [ 0.2082135012, -0.1640214811, -0.17273622230000002 ], [ 0.24122761820000002, 0.0709695018, 0.16711607820000002 ], [ -0.1343232433, -0.0327361876, -0.054557086500000004 ] ]
null
[]
null
null
null
-12.707713
null
0.289694
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MD_1086845055867124744315202
2024-08-16T14:13:28
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PO_1209923037624804005696936
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MD_5195397769770727657522967
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
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CO_1017439136901150963293322
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
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46,582
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1,039.699982
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2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.52664, 1.52664, 0 ], [ 1.52664, 0, 4.57993 ], [ 4.57993, -3.05329, 1.52664 ] ]
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1
FHI-aims
DFT-PBE
null
[ [ -0.407365774, -0.4175718057, 0.031140317600000002 ], [ 0.41757180580000003, 0.4073657741, 0.0311403167 ], [ 0.07615310460000001, -0.0761531049, -0.14890084750000002 ], [ -0.08635913640000001, 0.0863591365, 0.0866202132 ] ]
null
[]
null
null
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MD_1086845055867124744315202
2024-08-16T14:37:42
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PO_9376666508482403284753944
{"dmin": 2.1589949929, "energy_corrected_per_atom": -0.6837654094000001, "energy_uncorrected": -2.7350616378, "w_energy": 2.3900000000000002e-08, "w_forces": [4.7e-07, 4.7e-07, 6.098000000000001e-07, 6.166000000000001e-07], "hash": "12994517148205922764383957549458616482944627632732750033590105026367525424353159016582400540092565803700525520854172012952952021885510744517557042863066391", "id": "MD_1299451714820592276438395"}
MD_1299451714820592276438395
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
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CO_1017975440671147401451625
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
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2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
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1
4
[ [ 8.543508, 0, 0 ], [ 0, 7.184205, 0 ], [ 0, 0, 7.184205 ] ]
[ [ 0, 0, 0 ], [ 4.271754, 3.592101999979332, 0 ], [ 4.271754, 0, 3.592101999979332 ], [ 0, 3.592101999979332, 3.592101999979332 ] ]
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1
FHI-aims
DFT-PBE
null
[ [ -1.67e-8, -6.670000000000001e-8, -6.68e-8 ], [ 1.68e-8, 6.66e-8, -6.68e-8 ], [ 1.68e-8, -6.670000000000001e-8, 6.670000000000001e-8 ], [ -1.69e-8, 6.69e-8, 6.69e-8 ] ]
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MD_1086845055867124744315202
2024-08-16T14:47:48
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PO_1864892744523299918758140
{"dmin": 5.0799993658, "energy_corrected_per_atom": -0.20726090500000002, "energy_uncorrected": -0.8290436198000001, "w_energy": 1.9100000000000002e-08, "w_forces": [5.038e-07, 5.038e-07, 5.038e-07, 5.038e-07], "hash": "202556676394046875863480244242898126704805280381350502108570024972853553680296204524107174528875641686535284008138003980491534185447290319037580140372496", "id": "MD_2025566763940468758634802"}
MD_2025566763940468758634802
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
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CO_1017990109924028396483767
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
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1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
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1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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1
FHI-aims
DFT-PBE
null
[ [ 2e-10, 0.29959279040000003, 0.29833335510000003 ], [ -0.2962827672, -0.1459766521, -0.1502300194 ], [ 0.2962827673, -0.1459766515, -0.1502300195 ], [ -3e-10, -0.007639486700000001, 0.0021266838 ] ]
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[]
null
null
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:15:27
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PO_1260990984544720759657002
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MD_1145483480959358765780150
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:42
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CO_1018029572686508528924358
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
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1,039.699982
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2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
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DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu62
Cu
A
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:45:47
3101774598884638008969344278959397238756567957169864234968599563700404798808199771612414047603980314463774577636695129077994713382470297755264301570136895
PO_3101774598884638008969344
{"dmin": 2.6416, "energy_corrected_per_atom": -2.3088172443, "energy_uncorrected": -143.1466691475, "w_energy": 6.73e-08, "w_forces": [5.985000000000001e-07, 1.2478000000000001e-06, 7.851e-07, 8.304e-07, 1.0581e-06, 8.172e-07, 5.297e-07, 1.2799e-06, 1.7164e-06, 1.7702e-06, 5.608e-07, 7.056000000000001e-07, 8.839e-07, 5.269e-07, 4.913000000000001e-07, 1.3892e-06, 5.509e-07, 7.062e-07, 8.881e-07, 5.213e-07, 1.1464e-06, 1.7711e-06, 8.204e-07, 8.241000000000001e-07, 1.0483e-06, 1.1585e-06, 7.115e-07, 5.481e-07, 1.737e-06, 5.348e-07, 6.196000000000001e-07, 1.3018e-06, 7.325e-07, 5.165e-07, 1.7218e-06, 1.7517e-06, 5.452e-07, 6.958000000000001e-07, 8.391e-07, 8.411e-07, 1.7335e-06, 5.416e-07, 1.0944e-06, 1.1660000000000001e-06, 6.958000000000001e-07, 5.459e-07, 7.113000000000001e-07, 8.298e-07, 7.111000000000001e-07, 5.411e-07, 1.7436000000000001e-06, 5.303e-07, 1.0478e-06, 1.1662e-06, 1.7779000000000002e-06, 4.888e-07, 1.1547000000000001e-06, 5.505000000000001e-07, 1.1527e-06, 5.513e-07, 1.1408e-06, 5.562000000000001e-07], "hash": "10990069810592305223074449516740938597795755372606040098251616975958529932229711822928248642621826076447302205533234336655452544315853380573136030309627105", "id": "MD_1099006981059230522307444"}
MD_1099006981059230522307444
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10182906458937451875959137160616371954575997347798184995562540956645207225118038481919865923640888640330337941474106724748857847971512769174468686254090938
CO_1018290645893745187595913
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu2
Cu
A
[ 29, 29 ]
[ "Cu" ]
[ 1 ]
1
2
[ [ 1.996446, 0, -3.362845 ], [ -0.235038, 5.150774, -0.875737 ], [ 0, 0, 7.854107 ] ]
[ [ 0, 0, 0 ], [ 1.3638620000413255, 3.2915030001146794, 0.9344930002690829 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
694535157063161880818212164328090654680840076148901563381799571548029439910595637172366012788861030535666429826432271229892763928997863877953241841044523
1
FHI-aims
DFT-PBE
null
[ [ -0.121695671, -0.8179669599, 0.2170061667 ], [ 0.121695671, 0.8179669599, -0.2170061667 ] ]
null
[]
null
null
null
-3.070252
null
0.854969
0.854969
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:32:44
7750114523204691687849514689323139142722878684954655909064740053030975460065850099014882707240579369722114586772317707585698800567646139473698223670577635
PO_7750114523204691687849514
{"dmin": 3.0479997563, "energy_corrected_per_atom": -1.5351261442, "energy_uncorrected": -3.0702522885, "w_energy": 3.84e-08, "w_forces": [5.865e-07, 5.865e-07], "hash": "10814440160996326539222637606239811835547255399854444049042546981863452143327690968990703102367773398253853065291925116231806589320415376373243529058130339", "id": "MD_1081444016099632653922263"}
MD_1081444016099632653922263
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
10188076750858224537922442155286562188489924484802099297824449801706486744087368613405557235192027496881092333647874218593781688411624446217144106518423488
CO_1018807675085822453792244
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.9329400000000003, 0, 2.9329400000000003 ], [ 2.9329400000000003, 2.9329400000000003, 2.9329400000000003 ], [ -1.4664700000000002, 1.4664700000000002, 7.33235 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
332353113882760551176475077860927119990520549007385038178681909990630943047287516794865710860467964590827155280598327574817671197389632563039557219340992
1
FHI-aims
DFT-PBE
null
[ [ 0.183767606, -0.0002172118, 0.1831156303 ], [ -0.18592436610000002, 1.4132621459, -0.1816106191 ], [ -0.0026780006, -1.4133634888, 0.0028950990000000004 ], [ 0.0048347607, 0.0003185547, -0.0044001102000000005 ] ]
null
[]
null
null
null
-1.914239
null
0.779076
1.436962
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:12:50
11300739717791359886368519402406838556109516328343028495612970508176465021434545256273154996894672891727012489971669514265467165898295367348711480646041790
PO_1130073971779135988636851
{"dmin": 2.9329400000000003, "energy_corrected_per_atom": -0.4785596895, "energy_uncorrected": -1.9142387578000002, "w_energy": 2.16e-08, "w_forces": [5.346e-07, 1.862e-07, 1.904e-07, 5.706e-07], "hash": "359466867940349515183058886537100554991480607485807796728059204193873201033022983170461894583920052424906408494314604748978893194368420446878554932925393", "id": "MD_3594668679403495151830588"}
MD_3594668679403495151830588
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:44
10189329073053072048035220442071330097538687578963389095902812959706307577443638091109985286641521170535468128225831923874987842509066437030223770824618362
CO_1018932907305307204803522
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu3
Cu
A
[ 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
3
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 2.345017, 5.406364, 0.5474089999999999 ], [ 2.893132, 2.473755, -2.035595 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
11290719040653772168947890859089847952695925850211778321540810096902922099665011803947168332547660096297356203483291784041091175688931460272808963190032061
1
FHI-aims
DFT-PBE
null
[ [ 0.22128822750000002, 0.18618310700000001, -0.1576536643 ], [ 0.0887438951, -0.458827676, -0.4078816498 ], [ -0.3100321226, 0.2726445689, 0.565535314 ] ]
null
[]
null
null
null
-0.829087
null
0.549958
0.700204
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:34:38
661449484394232710694047405826812815778926200082814033278418618602447636417092902480052322652641615648435613891681747601490965564144337641686452437334393
PO_6614494843942327106940474
{"dmin": 3.9462051726, "energy_corrected_per_atom": -0.27636236340000003, "energy_uncorrected": -0.8290870901, "w_energy": 1.97e-08, "w_forces": [4.688e-07, 3.7530000000000003e-07, 3.487e-07], "hash": "7952531879592640814116087397672970440686303025362647065546506580040100709715992618253108190242297285539991460930747958552980384954454525129678401917610638", "id": "MD_7952531879592640814116087"}
MD_7952531879592640814116087
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10192809868248305028373614611047219815879049085728647065866233403332097568724610579757092396918686089099451045277358705836622004180579812359606413136845881
CO_1019280986824830502837361
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu8
Cu
A
[ 29, 29, 29, 29, 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
8
[ [ -0.152557, 3.661111, 3.765713 ], [ 3.67087, -0.015614999999999999, 3.511534 ], [ 3.7346209999999997, 3.947204, 0.011401999999999999 ] ]
[ [ 3.7033960001578357, 3.9144210001484403, 0.0157890001005585 ], [ -0.04919099986594199, 1.8074219999188554, 1.8446660000308541 ], [ 5.542537000081516, 3.986419999985603, 1.8035109997852896 ], [ 1.8469239999453255, 1.9728489998851308, 0.047688999840012194 ], [ 1.8028469999829795, 1.8074029998833967, 3.6136939999020607 ], [ 1.7904319999134424, 3.7693259999560964, 1.9167550001348652 ], [ 3.5915009997208176, 5.5825409998214495, 5.4915499998579405 ], [ 3.6516550001682595, 3.828107000270271, 3.664282000098201 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11759899210081911388384575925889090675736267457104718231629621379021447923709741619126659060234362228301179155091931122999651114775840031914012854232666738
1
FHI-aims
DFT-PBE
null
[ [ 0.1749903914, -0.0418263216, -0.0112157643 ], [ -0.2030095647, 0.14564539270000001, 0.2087388736 ], [ 0.11324319120000001, -0.3645535399, -0.2313812421 ], [ 0.0567786578, -0.0354621462, -0.2248207958 ], [ -0.1104957218, 0.1482904091, 0.1701750441 ], [ 0.10611020480000001, 0.11138217900000001, 0.011363497600000001 ], [ -0.0272824046, 0.2072171078, 0.2226689734 ], [ -0.11033475420000001, -0.17069308090000002, -0.1455285866 ] ]
null
[]
null
null
null
-29.134566
null
0.268468
0.446386
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:17:31
10704915788616722377255626623844363969036328217913798648998300134667502849195285858919021490675659283855988885862027051313531576750780246485098105112859829
PO_1070491578861672237725562
{"dmin": 2.5168303784, "energy_corrected_per_atom": -3.6418206996, "energy_uncorrected": -29.1345655966, "w_energy": 7.633000000000001e-07, "w_forces": [1.95246e-05, 1.8227e-05, 1.68096e-05, 1.91076e-05, 1.89615e-05, 1.96905e-05, 1.84393e-05, 1.89734e-05], "hash": "9925345641122348142048759705785369116249974276742541938520637483732448635017774647417623891051842745117726350616585850220673640969708719457499913583866325", "id": "MD_9925345641122348142048759"}
MD_9925345641122348142048759
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
10194083568981030591880285620354689884864332067024249368713373587954564332338353113921976735200463873487070305521638499102131071934101333388130499961005805
CO_1019408356898103059188028
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 4.57993, 1.52664, 0 ], [ 6.10657, 0, 0 ], [ 1.52664, -3.05329, -1.52664 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
11761406499967841648261927538335148650430351803331385127524203139894185940399391602748276004971562790612453109471212683825372031182627152834713709186471461
1
FHI-aims
DFT-PBE
null
[ [ 0.38328623900000003, -0.6969266021, -0.3531545649 ], [ -0.4402882101, 0.385853598, -0.0033790285000000002 ], [ 0.4091482817, -0.4015423258, 0.0019166041000000002 ], [ -0.3521463106, 0.7126153299, 0.3546169893 ] ]
null
[]
null
null
null
-3.430834
null
0.72484
0.870391
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:00:14
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PO_9511589943451218059313702
{"dmin": 2.1589949929, "energy_corrected_per_atom": -0.8577085732, "energy_uncorrected": -3.4308342928, "w_energy": 2.6100000000000002e-08, "w_forces": [3.92e-07, 5.13e-07, 5.184e-07, 3.919e-07], "hash": "10611459262722797046767775874711417493490192423094385430931837555700377395266551360827076763308987970030317074203983288009751230930169793353067217202874210", "id": "MD_1061145926272279704676777"}
MD_1061145926272279704676777
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
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CO_1019539194315558018893139
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Cu4
Cu
A
[ 29, 29, 29, 29 ]
[ "Cu" ]
[ 1 ]
1
4
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0, 0, 0 ], [ 1.9064100000000002, 1.9064100000000002, 1.9064100000000002 ], [ -5.71923, 5.71923, 1.9064100000000002 ], [ -5.71923, 5.71923, 5.71923 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
2675822799072025177079775447699676644238976318147275745473540291343175294084847971733596445250467688685074644591280988578254911344794864752711409091080007
1
FHI-aims
DFT-PBE
null
[ [ 0.7010531776000001, 0.7006443724, 0.7008426243 ], [ -0.7009878393, -0.7007792429, -0.7010291653 ], [ 0.000202467, 0.0000474554, 0.8239019240000001 ], [ -0.0002678054, 0.00008741510000000001, -0.823715383 ] ]
null
[]
null
null
null
-2.004404
null
1.018892
1.21405
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:26:28
10509119297446029678295786870346748202254866220696457412862618163010649667051634938786842505716292114855062204088992078570906499132157085704611190498065153
PO_1050911929744602967829578
{"dmin": 3.3019989801, "energy_corrected_per_atom": -0.5011010014, "energy_uncorrected": -2.0044040058, "w_energy": 2.18e-08, "w_forces": [2.332e-07, 2.3310000000000002e-07, 3.4360000000000003e-07, 3.4360000000000003e-07], "hash": "12126925976793881333916853011053380825474511475144338185343364304798440353001953148894987773281969522572467024608546186777232028543310057900595986508843937", "id": "MD_1212692597679388133391685"}
MD_1212692597679388133391685
null
[]
[ "DS_39v8vn61tlzl_0" ]
2023-12-02T00:17:43
1019546452356746261871998339909261618491725691731628763723924772395411646809920729888613134740378365645433903176003861386944834106330359790580396618088760
CO_1019546452356746261871998
Cu_FHI-aims_NPJCM_2021
[ "Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon", "Matteo Rinaldi", "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi", "Christoph Ortner", "Ralf Drautz" ]
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
[ "Cu" ]
1
46,582
46,583
308,679
0
46,582
0
46,582
0
46,582
-11.724947
1,039.699982
0
2023-12-01T19:23:03
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41524-021-00559-9', 'source-data': 'https://doi.org/10.5281/zenodo.4734035', 'other': None}
10.60732/c712b78a
10935252543906169682770016000426041555609085221074070910215809865776504821066708712997126290207816354047697568092429874022547666848052398462964172175301045
DS_39v8vn61tlzl_0
Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0