Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000047914387511475779545
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| 2025-04-16T16:07:22
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -1.106474
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29
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[
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2277/MD_7357016684102504636362277.json
| null |
{"dmin": 3.8607952657, "energy_corrected_per_atom": -0.2766185762, "energy_uncorrected": -1.1064743048, "w_energy": 1.97e-08, "w_forces": [3.818e-07, 5.195000000000001e-07, 3.384e-07, 3.8170000000000004e-07], "hash": "7357016684102504636362277596195489290525413249454306099990224642034530713259732555040763503716009168019043908525356707300338956171794540189112917432304994", "id": "MD_7357016684102504636362277"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1000015608228943628265192
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| 2025-04-16T19:03:17
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -28.762406
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[
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[] | null | null | null | null | null | null | 0.872397
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CO_1197299225245447906596369
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[
true,
true,
true
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Cu8
|
Cu
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A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29
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| 1
| 3
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[
1,
1,
1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8258/MD_5601067028631669418578258.json
| null |
{"dmin": 2.3290052028, "energy_corrected_per_atom": -3.5953007281, "energy_uncorrected": -28.762405824600002, "w_energy": 7.003e-07, "w_forces": [1.18514e-05, 1.2306e-05, 1.0503100000000001e-05, 1.63962e-05, 1.5217500000000001e-05, 1.21397e-05, 1.08598e-05, 1.46213e-05], "hash": "5601067028631669418578258100297063179754712791871426218002164166966303230945004774000123018599186863811750837116939680293116426540173931641708864756441141", "id": "MD_5601067028631669418578258"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000091341266063833406517
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| 2025-04-16T20:04:30
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -2.119248
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[
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[] | null | null | null | null | null | null | 0.154548
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CO_1568102393091446682608353
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[
true,
true,
true
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Cu8
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29
] | 8
| 1
| 3
|
[
1,
1,
1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2045/MD_7538713521675870309402045.json
| null |
{"dmin": 4.7234394877, "energy_corrected_per_atom": -0.2649059634, "energy_uncorrected": -2.1192477076, "w_energy": 1.96e-08, "w_forces": [5.071e-07, 5.112e-07, 5.09e-07, 5.074e-07, 5.138000000000001e-07, 5.151000000000001e-07, 5.049e-07, 5.082000000000001e-07], "hash": "7538713521675870309402045153727980949155753691128930683381312262034295071153727022862676870850749139440784695247282425539474234295996103389799913969136241", "id": "MD_7538713521675870309402045"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000073097004215481325770
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| 2025-04-16T19:02:27
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -2.802935
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[
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[
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[] | null | null | null | null | null | null | 1.844249
| 1.085299
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CO_4165563875250300999244304
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[
false,
false,
false
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29
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| 1
| 0
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[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3575/MD_5757444182271173441013575.json
| null |
{"dmin": 2.9209997639000003, "energy_corrected_per_atom": -0.7007336599, "energy_uncorrected": -2.8029346398, "w_energy": 2.41e-08, "w_forces": [2.488e-07, 1.445e-07, 2.488e-07, 6.358e-07], "hash": "5757444182271173441013575844060836388603575613397143070780999382150358315678996440285921494265033216683738872688732347280912613422741064367197578467531448", "id": "MD_5757444182271173441013575"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000079748189185542867521
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| 2025-04-16T21:28:46
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -4.09916
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[
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[
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1.3739061019
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[] | null | null | null | null | null | null | 1.44723
| 1.139189
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CO_1297783712850123995121256
|
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[
false,
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false
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Cu5
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0174/MD_1957763934601597759690174.json
| null |
{"dmin": 2.6577034790000003, "energy_corrected_per_atom": -0.8198320017, "energy_uncorrected": -4.0991600085, "w_energy": 2.56e-08, "w_forces": [2.6390000000000003e-07, 6.037e-07, 2.239e-07, 2.674e-07, 2.1830000000000002e-07], "hash": "195776393460159775969017479635187696762063720318255112988421259028629940978356755803055966014284574943318925601327176700530014373875185603413972362792847", "id": "MD_1957763934601597759690174"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000236172073003511579389
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| 2025-04-16T18:21:33
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -2.042117
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[
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[] | null | null | null | null | null | null | 1.426226
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CO_8769945529330960609904603
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[
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[
false,
false,
false
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Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3405/MD_1102123220428886377363405.json
| null |
{"dmin": 2.9802617231, "energy_corrected_per_atom": -0.5105291412, "energy_uncorrected": -2.0421165648, "w_energy": 2.19e-08, "w_forces": [4.858e-07, 5.605e-07, 1.909e-07, 2.0320000000000002e-07], "hash": "11021232204288863773634054105607634266805077882862294434709914462569202539591022428018651735212442135130726863308099661688825867112894467270853525747502473", "id": "MD_1102123220428886377363405"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1000207771960476262129453
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| 2025-04-16T20:58:52
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -5.119044
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[
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[
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[] | null | null | null | null | null | null | 3.871694
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| null |
CO_5205830020311607713096997
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[
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[
false,
false,
false
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Cu5
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4908/MD_1559800988008300244434908.json
| null |
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PO_1000217434321649251605808
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| 2025-04-16T16:48:31
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -0.085168
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[
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[] | null | null | null | null | null | null | 0.155366
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CO_9572323954556728158638082
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[
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[
false,
false,
false
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Cu3
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9272/MD_5170928346258080526719272.json
| null |
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PO_1000263337254609359648183
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| 2025-04-16T22:04:30
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DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -3.047724
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[
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[
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[] | null | null | null | null | null | null | 1.478081
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CO_6552025983225014611560335
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[
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[
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[
false,
false,
false
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3826/MD_5542806358112068024963826.json
| null |
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1000100109995265456273809
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| 2025-04-16T20:35:09
|
DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
| -22.103181
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[
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[
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1.7000000000000001e-7,
0.42255512500000003
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[] | null | null | null | null | null | null | 0.42266
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CO_3831522365253496136429239
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[
true,
true,
true
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Cu6
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2356/MD_1191025519757971191432356.json
| null |
{"dmin": 2.5907998241, "energy_corrected_per_atom": -3.6838635244, "energy_uncorrected": -22.1031811462, "w_energy": 8.278e-07, "w_forces": [1.85485e-05, 2.18433e-05, 2.18612e-05, 2.18613e-05, 2.1843500000000002e-05, 1.85499e-05], "hash": "1191025519757971191432356032195239958690457219774250324350645126280587841656294365787247627923762875291507697789016394361659096426942913123542419521759244", "id": "MD_1191025519757971191432356"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1000176139456762415487326
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| 2025-04-16T21:21:56
|
DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
| -1.341124
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[
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[] | null | null | null | null | null | null | 1.012012
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CO_7757157964681992055299217
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[
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[
false,
false,
false
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7800/MD_1714650199701770144597800.json
| null |
{"dmin": 3.66617, "energy_corrected_per_atom": -0.3352810345, "energy_uncorrected": -1.3411241378, "w_energy": 2.0200000000000002e-08, "w_forces": [2.637e-07, 3.561e-07, 3.561e-07, 5.338e-07], "hash": "1714650199701770144597800779028033035469570402073992998311937677801118522806467432556152988322642289670004241753136561190314958121284198091243206557000206", "id": "MD_1714650199701770144597800"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1000169216613255071704490
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| 2025-04-16T16:56:48
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -19.021382
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[
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[
2.8090000000000003e-7,
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[] | null | null | null | null | null | null | 1.866867
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CO_6753687340687301456771651
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6753687340687301456771651751671293026578059323959855571003868560387921109911486391218947561457211839446684042737376812219161845953551616370847249798944833
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[
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[
1.652367,
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[
true,
true,
true
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Cu6
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6397/MD_6435757947829569470526397.json
| null |
{"dmin": 2.313314, "energy_corrected_per_atom": -3.170230323, "energy_uncorrected": -19.0213819382, "w_energy": 3.652e-07, "w_forces": [2.1504e-06, 2.1504e-06, 9.6449e-06, 9.6449e-06, 2.1504e-06, 2.1504e-06], "hash": "6435757947829569470526397326605771755819190989381373397636088651153426065008213276692298773517865166573250752299014814431144261688918602478958998816375690", "id": "MD_6435757947829569470526397"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1000107472930314299988601
|
10001074729303142999886018238308602398686416687594013635759157363083020541523667151794825951088258463157770584747996727732503859415536002446214374103405532
| 2025-04-16T17:17:12
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -24.069877
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[
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[
0.0956660731,
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[] | null | null | null | null | null | null | 0.128106
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CO_2188488256592677558455283
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[
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[
true,
true,
true
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Cu8
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7431/MD_9785580500619576064627431.json
| null |
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PO_1000326430936454266550856
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| 2025-04-16T18:43:26
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
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DFT-PBE
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CO_1681813117499827635481173
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Cu2
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29
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| 3
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[
1,
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1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
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data/MD/6697/MD_4980751998091002963256697.json
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PO_1000308383810201381451755
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| 2025-04-16T15:23:14
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
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DFT-PBE
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CO_1182851214340341652664772
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false,
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false
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Cu5
|
Cu
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A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29
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[
0,
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0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3770/MD_1540481301153461757793770.json
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PO_1000385031761094647238981
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| 2025-04-16T20:58:52
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
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DFT-PBE
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[
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CO_1057984918293239426400754
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[
false,
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false
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29
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| 0
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[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9245/MD_4444344981822986236349245.json
| null |
{"dmin": 2.4130018908, "energy_corrected_per_atom": -0.7869423102, "energy_uncorrected": -3.1477692408, "w_energy": 2.51e-08, "w_forces": [4.809e-07, 3.388e-07, 4.551e-07, 3.2460000000000003e-07], "hash": "4444344981822986236349245284032770222213807512056779695385882719941759067159827937938141691037634362189205532955164410383991870918392081479642592410687908", "id": "MD_4444344981822986236349245"}
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PO_1000401219573233240869367
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| 2025-04-16T17:13:10
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
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[
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CO_2805142926944745154058629
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[
true,
true,
true
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Cu2
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29
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| 1
| 3
|
[
1,
1,
1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2892/MD_7448605445731246130752892.json
| null |
{"dmin": 5.080000344, "energy_corrected_per_atom": -0.15240749250000002, "energy_uncorrected": -0.30481498500000004, "w_energy": 1.86e-08, "w_forces": [4.912000000000001e-07, 4.912000000000001e-07], "hash": "7448605445731246130752892973941989591277345170819029084412971804476067637710815583571732961478131716033512178148336966903767678059383486751559877401167847", "id": "MD_7448605445731246130752892"}
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PO_1000459287974513528411372
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| 2025-04-16T20:04:51
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
| -3.15474
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[
[
0,
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0
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[] | null | null | null | null | null | null | 0
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CO_5913080611386560331793919
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[
true,
true,
true
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Cu
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29
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| 1
| 3
|
[
1,
1,
1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1292/MD_1231345569036812070021292.json
| null |
{"dmin": 2.4130004999, "energy_corrected_per_atom": -3.1547398004, "energy_uncorrected": -3.1547398004, "w_energy": 3.579e-07, "w_forces": 9.4525e-06, "hash": "12313455690368120700212923354561851429451642964392571799082122105364868861645174925756369956971418218712760404365898421759636330718635788703668589881047404", "id": "MD_1231345569036812070021292"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1000489660498864696765278
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| 2025-04-16T18:16:44
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
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DFT-PBE
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[] | null | null | null | null | null | null | 1.322364
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CO_9280358532838071883609551
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[
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false
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29
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[
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0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2907/MD_8087900899455132436772907.json
| null |
{"dmin": 2.285995833, "energy_corrected_per_atom": -1.3772414492, "energy_uncorrected": -5.5089657968, "w_energy": 3.49e-08, "w_forces": [6.247e-07, 3.3510000000000003e-07, 8.872000000000001e-07, 6.247e-07], "hash": "8087900899455132436772907294413592667820162473280440589669264143678070046562630833120160726887273770505648693489546150279658006963709647794725575968388910", "id": "MD_8087900899455132436772907"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1000550619683084301248682
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| 2025-04-16T20:14:53
|
DS_39v8vn61tlzl_0
| 1
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FHI-aims
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DFT-PBE
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[] | null | null | null | null | null | null | 0.937233
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CO_1166195106487524262530152
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[
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false
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29
] | 4
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[
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0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5181/MD_2665175686451630546935181.json
| null |
{"dmin": 2.4130018908, "energy_corrected_per_atom": -0.6863736847, "energy_uncorrected": -2.7454947388, "w_energy": 2.3900000000000002e-08, "w_forces": [6.006e-07, 3.361e-07, 3.361e-07, 6.006e-07], "hash": "2665175686451630546935181558531912423196211806661471059026287556773766707954453214911927737254368797222699332363484021465145352795665791670539239201518551", "id": "MD_2665175686451630546935181"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_1000599082413183212508751
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| 2025-04-16T16:31:50
|
DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
| -2.419279
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[
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[] | null | null | null | null | null | null | 0.551487
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CO_8431003540012771724528927
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true
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Cu2
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29
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| 1
| 3
|
[
1,
1,
1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4714/MD_9278811125316219947334714.json
| null |
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PO_1000571375729235252422352
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| 2025-04-16T20:53:37
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
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DFT-PBE
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29
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| 0
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[
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
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data/MD/7824/MD_2567596188776384896287824.json
| null |
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PO_1000599479141382271155294
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| 2025-04-16T21:21:56
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DS_39v8vn61tlzl_0
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true
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Cu6
|
Cu
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A
|
[
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[
1
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[
29,
29,
29,
29,
29,
29
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[
1,
1,
1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0925/MD_5898880363052408264770925.json
| null |
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PO_1000628847512556468547879
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DS_39v8vn61tlzl_0
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Cu10
|
Cu
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A
|
[
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[
1
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[] | null |
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data/MD/4287/MD_1140697558203335128274287.json
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PO_1000673103405485987712795
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| 2025-04-16T16:04:01
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
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Cu31
|
Cu
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A
|
[
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[
1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3382/MD_4589408075524120860493382.json
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PO_1000644396134142801545414
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| 2025-04-16T20:14:53
|
DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
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Cu
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A
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data/MD/5858/MD_2257093223562680704025858.json
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DS_39v8vn61tlzl_0
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Cu8
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DS_39v8vn61tlzl_0
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Cu64
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Cu
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A
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
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data/MD/4572/MD_2693781622892680559204572.json
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PO_1000725353561745686110159
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| 2025-04-16T16:33:01
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
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CO_1211945904152873618194811
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[
true,
true,
true
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29
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| 1
| 3
|
[
1,
1,
1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0337/MD_3361314376697573271190337.json
| null |
{"dmin": 2.5399998415000002, "energy_corrected_per_atom": -3.6100685362, "energy_uncorrected": -14.4402741448, "w_energy": 7.195000000000001e-07, "w_forces": [1.0294e-05, 1.72102e-05, 1.72102e-05, 1.0294e-05], "hash": "3361314376697573271190337249360837208186425146155779277448175755104949000995011472266050017767849599939713342107724344179595067289121452131017367083082759", "id": "MD_3361314376697573271190337"}
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PO_1000773796338410764461262
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| 2025-04-16T18:26:36
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -3.828544
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[
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[] | null | null | null | null | null | null | 1.198308
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CO_6737281905573147794367676
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[
false,
false,
false
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6059/MD_1086509205331690890216059.json
| null |
{"dmin": 2.34635, "energy_corrected_per_atom": -0.9571361112000001, "energy_uncorrected": -3.8285444448, "w_energy": 2.75e-08, "w_forces": [4.375e-07, 2.98e-07, 2.996e-07, 4.3530000000000004e-07], "hash": "10865092053316908902160590125372414193637064790298484139072629338880268393431743109706339762646317450376402111922821494436658394759771117114077970659795979", "id": "MD_1086509205331690890216059"}
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PO_1000742272323255760351633
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| 2025-04-16T16:55:04
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -0.030558
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[
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[
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[
0.00018345620000000001,
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0.0002772379
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[] | null | null | null | null | null | null | 0.062001
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CO_1138449433977465512643669
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[
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[
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[
false,
false,
false
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5248/MD_3326694965454800109445248.json
| null |
{"dmin": 5.8364726864000005, "energy_corrected_per_atom": -0.0076394795, "energy_uncorrected": -0.0305579178, "w_energy": 1.75e-08, "w_forces": [4.618e-07, 4.601e-07, 4.601e-07, 4.618e-07], "hash": "3326694965454800109445248711876434538113831503237193869399488200838436514553696861777643406989518760459338643536064400597747165637465106949831327006959392", "id": "MD_3326694965454800109445248"}
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PO_1000881593770508159368788
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| 2025-04-16T16:50:09
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -0.003555
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[
[
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0.0023052733
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2.3900000000000002e-8,
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[
0.0024059181,
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0.0023052494000000002
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[] | null | null | null | null | null | null | 0.00652
| 0.004875
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CO_5744853348980990747929556
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[
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[
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4.13092
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[
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0,
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[
false,
false,
false
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Cu3
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1598/MD_4940504160195073727231598.json
| null |
{"dmin": 7.154963322, "energy_corrected_per_atom": -0.0011851597, "energy_uncorrected": -0.0035554791000000003, "w_energy": 1.74e-08, "w_forces": [4.6060000000000003e-07, 4.6050000000000003e-07, 4.6060000000000003e-07], "hash": "4940504160195073727231598292616840005650764987391854184537408430344355928629597913322247691891502669020539766821220960050122959746405100233192998525355074", "id": "MD_4940504160195073727231598"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4910004411055037869469299
|
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| 2025-04-16T17:58:24
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -0.980114
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[
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0.9843847205,
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0.2371030519
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0.0004322091,
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[
0.0000026489,
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0.000200595
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[] | null | null | null | null | null | null | 1.012565
| 0.507368
| null |
CO_1322179678661707355827698
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[
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[
false,
false,
false
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Cu4
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4551/MD_1165912085435527367914551.json
| null |
{"dmin": 3.5559969512, "energy_corrected_per_atom": -0.24502853670000002, "energy_uncorrected": -0.9801141468000001, "w_energy": 1.9400000000000002e-08, "w_forces": [2.53e-07, 5.124000000000001e-07, 2.53e-07, 5.124000000000001e-07], "hash": "11659120854355273679145515462009670094012140954345838631043302559402127009323827776587330724931289286043976910221463455497135802836024437931287605778625810", "id": "MD_1165912085435527367914551"}
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PO_4910271090037702961312263
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| 2025-04-16T21:22:14
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -1.788391
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[
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0.09713199
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[
-0.0261933841,
0.7229619908,
-0.09713199
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[] | null | null | null | null | null | null | 0.729928
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CO_3029416924017677177224858
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[
true,
true,
true
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Cu2
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29
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| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4399/MD_3031201225599701579424399.json
| null |
{"dmin": 3.4290003682, "energy_corrected_per_atom": -0.8941956526, "energy_uncorrected": -1.7883913052, "w_energy": 2.66e-08, "w_forces": [4.5800000000000005e-07, 4.5800000000000005e-07], "hash": "3031201225599701579424399276181741374832208857140585426071050021694541736786269766802383147022285744608261489912584336623781505359479967264794808872329718", "id": "MD_3031201225599701579424399"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4902685540246489666454042
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| 2025-04-16T15:45:01
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -0.670892
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[
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[
0.0913032406,
0.0037934619,
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[] | null | null | null | null | null | null | 0.447513
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CO_2862070958625679861850657
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[
[
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0
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[
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[
true,
true,
true
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Cu2
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29
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| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7785/MD_3475014603310050101877785.json
| null |
{"dmin": 4.3180007015, "energy_corrected_per_atom": -0.33544619400000003, "energy_uncorrected": -0.6708923880000001, "w_energy": 2.0200000000000002e-08, "w_forces": [4.447e-07, 4.447e-07], "hash": "3475014603310050101877785091362773811483138552025778863991528101095169896324858269671048414540114341471183029422603996520649197079141438183505852349384464", "id": "MD_3475014603310050101877785"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4902455105848181217510641
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| 2025-04-16T21:22:14
|
DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
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[
2.5550000000000003e-7,
3.27e-8,
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[] | null | null | null | null | null | null | 0.594011
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CO_5272325115479102038429844
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5272325115479102038429844629198356449125689500775444497319257679442962816150133279354313101808590738834146691242067050359026425344607873188865574142216239
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[
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0144/MD_4052262918418197808220144.json
| null |
{"dmin": 2.6415996137, "energy_corrected_per_atom": -3.4409568315, "energy_uncorrected": -41.2914819784, "w_energy": 5.391000000000001e-07, "w_forces": [1.0525400000000001e-05, 1.0525400000000001e-05, 1.3697700000000001e-05, 1.3697700000000001e-05, 1.42388e-05, 1.42388e-05, 1.42388e-05, 1.42388e-05, 1.3697700000000001e-05, 1.3697700000000001e-05, 1.0525400000000001e-05, 1.0525400000000001e-05], "hash": "4052262918418197808220144348275698986112808289469442391365319310795782690734237050904440865781762889969701300948351126066705146707171775232567469579965252", "id": "MD_4052262918418197808220144"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4902625921252177915943106
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| 2025-04-16T21:29:37
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -7.035477
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[
[
3.3000000000000004e-8,
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[
3.72e-8,
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[
-7.08e-8,
0.0001613336,
1.522e-7
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[] | null | null | null | null | null | null | 0.000161
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CO_9989629068772907182526298
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[
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9.412141999470975
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[
true,
true,
true
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Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5269/MD_9950740005691263501675269.json
| null |
{"dmin": 2.794, "energy_corrected_per_atom": -1.7588692527, "energy_uncorrected": -7.0354770108, "w_energy": 4.45e-08, "w_forces": [1.1756e-06, 1.1756e-06, 1.1756e-06, 1.1756e-06], "hash": "9950740005691263501675269784680914612735132917503486409176399273759959603963181506121178855786433544950532184223430772260967835417818324068954654740337873", "id": "MD_9950740005691263501675269"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4902395437047388464886301
|
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| 2025-04-16T21:09:01
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -0.079263
|
[
[
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0.0991887598
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[
0.0109505107,
0.0290958942,
-0.0991887598
]
] |
[] | null | null | null | null | null | null | 0.103947
| 0.103947
| null |
CO_1401105213064877079393692
|
1401105213064877079393692262208335252250237166914069274872272289304918074107234570227773057339723480998209244284372669056633734457504870977171717640761265
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[
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[
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[
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[
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5.511841999610662
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[
true,
true,
true
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Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5936/MD_1100789780136372422665936.json
| null |
{"dmin": 5.5879996005, "energy_corrected_per_atom": -0.0396314716, "energy_uncorrected": -0.0792629433, "w_energy": 1.77e-08, "w_forces": [4.632e-07, 4.632e-07], "hash": "11007897801363724226659362591522334067476957980958460470086677287530280375591260949675133604810667252758661200408850597218336450423239886886668468611483767", "id": "MD_1100789780136372422665936"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4902100694472575380907214
|
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| 2025-04-16T21:52:07
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -1.05825
|
[
[
0.6245282894,
0.0384246542,
0.2736396316
],
[
-0.6245282894,
-0.0384246542,
-0.2736396316
]
] |
[] | null | null | null | null | null | null | 0.682928
| 0.682928
| null |
CO_8415443865191643173099385
|
8415443865191643173099385798148092576417372089123765314205426759619563176332095865521365651024372231568874649539951814704515460716995796236595839081162378
|
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[
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[
2.47746,
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9.325206
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[
0,
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12.263084
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[
[
0,
0,
0
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[
3.779346999766923,
0.43612499999020926,
12.057099999130218
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6054/MD_3958327821420740086756054.json
| null |
{"dmin": 3.8099997599, "energy_corrected_per_atom": -0.529124854, "energy_uncorrected": -1.058249708, "w_energy": 2.21e-08, "w_forces": [3.9860000000000004e-07, 3.9860000000000004e-07], "hash": "3958327821420740086756054379409911840150587192529874431969950230105049545918991650700747251039849340355321006819723726750072904032329555738497555798739806", "id": "MD_3958327821420740086756054"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4902998151885126087695062
|
4902998151885126087695062200369260507867047414218433559953992572940817911718522394842280545348857836662419777885070026146302195976096850549583811727872491
| 2025-04-16T17:20:25
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -1.346895
|
[
[
0,
0,
0
]
] |
[] | null | null | null | null | null | null | 0
| 0
| null |
CO_7774253859476621733699105
|
7774253859476621733699105547951743863978826976952938099606804570398040791683433779784634640034186634273127345353923384546642797406735472825182892105688131
|
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[
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0
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[
0,
27.94,
0
],
[
0,
0,
27.94
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Cu
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29
] | 1
| 1
| 3
|
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Cu42
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Cu
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9402/MD_2508265015400340072529402.json
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PO_4904378438650882686077210
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DS_39v8vn61tlzl_0
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Cu4
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Cu
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A
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/1554/MD_7516910834962123175431554.json
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PO_4906907816090583548374580
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DS_39v8vn61tlzl_0
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DFT-PBE
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CO_4980305186695680494616627
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[
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[
false,
false,
false
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Cu5
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29
] | 5
| 1
| 0
|
[
0,
0,
0
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8088/MD_9297926731981629565288088.json
| null |
{"dmin": 2.4538106871, "energy_corrected_per_atom": -1.0947692961, "energy_uncorrected": -5.4738464805, "w_energy": 2.96e-08, "w_forces": [2.461e-07, 7.16e-07, 3.445e-07, 2.479e-07, 3.46e-07], "hash": "9297926731981629565288088048735904203880208833740978038317729565501013416485875404833178760068572807241562212623423400671310081590963770560625561914944681", "id": "MD_9297926731981629565288088"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4908924747788926269115261
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| 2025-04-16T17:28:31
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -6.025402
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[
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[] | null | null | null | null | null | null | 1.405765
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| null |
CO_1242182428351510742477047
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[
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[
false,
false,
false
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Cu5
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29
] | 5
| 1
| 0
|
[
0,
0,
0
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0485/MD_7417880590490959078970485.json
| null |
{"dmin": 2.1709007819, "energy_corrected_per_atom": -1.2050804855, "energy_uncorrected": -6.0254024275, "w_energy": 3.1500000000000004e-08, "w_forces": [5.958e-07, 2.833e-07, 2.797e-07, 3.3090000000000003e-07, 6.802000000000001e-07], "hash": "7417880590490959078970485630990233562188844746480605894427810168227285133246105926611907211566121557808380193404413324613260753065292455077962088735534912", "id": "MD_7417880590490959078970485"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4908379781266826552772907
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| 2025-04-16T16:08:40
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -0.035829
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[
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[
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0.0113106468,
0.0112640145
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[] | null | null | null | null | null | null | 0.055423
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CO_1070490991380265131240637
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[
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[
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[
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0,
3.66617
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[
false,
false,
false
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Cu3
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2434/MD_5539710202769234379462434.json
| null |
{"dmin": 6.0796626916, "energy_corrected_per_atom": -0.011943104000000001, "energy_uncorrected": -0.0358293121, "w_energy": 1.75e-08, "w_forces": [4.6200000000000003e-07, 4.6130000000000003e-07, 4.6200000000000003e-07], "hash": "5539710202769234379462434575307716023706027904657665945937755860995777794157384988857115745827416956848585501725212419354032673163953605555050931505029209", "id": "MD_5539710202769234379462434"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4908667552809313705570109
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| 2025-04-16T21:09:01
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -0.325628
|
[
[
0,
0,
0
]
] |
[] | null | null | null | null | null | null | 0
| 0
| null |
CO_4631543523680296898645294
|
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|
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[
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[
[
0,
0,
0
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] |
[
true,
true,
true
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Cu
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2360/MD_6432184774527011368722360.json
| null |
{"dmin": 4.5720002172, "energy_corrected_per_atom": -0.3256280775, "energy_uncorrected": -0.3256280775, "w_energy": 2.01e-08, "w_forces": 5.314e-07, "hash": "6432184774527011368722360613276169792698088428459299244117616006388900726183013543814485441823947004378907890643170324614528270563279639693807272871367323", "id": "MD_6432184774527011368722360"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4908419855296650020096453
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| 2025-04-16T17:31:19
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -1.938996
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[
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-0.2592920119
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[
-0.24361760200000002,
0.030061089500000002,
0.2592920119
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[] | null | null | null | null | null | null | 0.357051
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| null |
CO_3673192357139536468834587
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3673192357139536468834587253047881918366546250751048095038022501674309567890609244302215101433468549975987625796774473021430047765138301472978112059792994
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[
0,
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[
[
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0
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[
0.4093639999524235,
0.329147000143631,
4.478301000089456
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[
true,
true,
true
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Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1678/MD_4048502241585948421321678.json
| null |
{"dmin": 3.4290000073, "energy_corrected_per_atom": -0.9694980785, "energy_uncorrected": -1.938996157, "w_energy": 2.77e-08, "w_forces": [6.481e-07, 6.481e-07], "hash": "4048502241585948421321678358592883516435608236130621074088627465980226766869037406008505700694305091640853132539735635470353806672095852048546010442348805", "id": "MD_4048502241585948421321678"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4909955350557858073498307
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| 2025-04-16T18:59:11
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -7.313049
|
[
[
0,
0,
0
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[
0,
0,
0
]
] |
[] | null | null | null | null | null | null | 0
| 0
| null |
CO_1077036921406998461948023
|
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[
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0
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[
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[
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[
[
0,
0,
0
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[
1.521286,
1.521286,
1.2930930000900527
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] |
[
true,
true,
true
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Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1365/MD_7861562195180551420911365.json
| null |
{"dmin": 2.5101218485, "energy_corrected_per_atom": -3.6565243865, "energy_uncorrected": -7.3130487729, "w_energy": 0.00042721400000000003, "w_forces": [2.07313e-05, 2.07313e-05], "hash": "7861562195180551420911365887320368568135032393571465822051648837640833524245199551389072251141027224797970153865361364434429444363968733797262251714993182", "id": "MD_7861562195180551420911365"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4909437731560358661568655
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| 2025-04-16T19:03:57
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -7.767549
|
[
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0.2085473326,
0.0253248077
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[
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] |
[] | null | null | null | null | null | null | 0.290992
| 0.174799
| null |
CO_8567907189539633035195705
|
8567907189539633035195705882477992796348350851868138242039914180323396458727947308019732909143242067036909008371215575086172145892065695556099096304098920
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[
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[
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[
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[
2.2572159997084085,
1.9146810005496908,
2.139082999822438
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[
true,
true,
true
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Cu8
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6028/MD_5308057878943777675666028.json
| null |
{"dmin": 3.5971428233, "energy_corrected_per_atom": -0.9709436528000001, "energy_uncorrected": -7.7675492226, "w_energy": 2.77e-08, "w_forces": [6.742e-07, 7.239000000000001e-07, 7.151e-07, 7.128e-07, 7.164e-07, 7.197000000000001e-07, 7.181000000000001e-07, 6.746000000000001e-07], "hash": "5308057878943777675666028940629754079072815010301708760811360625429125962460491254660062119406922230232972329346697415136632746500733466601571982772318580", "id": "MD_5308057878943777675666028"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4909703574900358211427978
|
490970357490035821142797863503755629480002648391413534514861916711394961083952006721138837099267511318787330295669401380954204393063600486653106436550444
| 2025-04-16T15:46:01
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -2.042722
|
[
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0.1033365925,
0.0132190936,
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[
0.2189321823,
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[
0.7248983075000001,
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] |
[] | null | null | null | null | null | null | 1.324662
| 0.753668
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CO_2413230106013640489957987
|
2413230106013640489957987337374442703200143128116846987404610844836584384616525229479387159612116740581919866966167877414797696947304261548848518500024249
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[
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[
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[
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[
[
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[
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[
3.98631,
0,
2.89665
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[
1.76153,
1.2633100000000002,
4.42519
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] |
[
false,
false,
false
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Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 0
|
[
0,
0,
0
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6431/MD_6846851542044453578176431.json
| null |
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PO_4909021942121317617947014
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| 2025-04-16T15:43:52
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
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CO_7752724651576794168362102
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true,
true,
true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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29,
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29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
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| 3
|
[
1,
1,
1
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2885/MD_7097029947431521042842885.json
| null |
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PO_4909902367840875270615345
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| 2025-04-16T20:44:25
|
DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
| -0.029698
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[
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8.2e-9
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[] | null | null | null | null | null | null | 0.046544
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CO_1264995350859746677517559
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[
false,
false,
false
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Cu3
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3253/MD_8795452834669832813923253.json
| null |
{"dmin": 6.1806693992, "energy_corrected_per_atom": -0.00989935, "energy_uncorrected": -0.0296980501, "w_energy": 1.75e-08, "w_forces": [4.618e-07, 4.618e-07, 4.6130000000000003e-07], "hash": "8795452834669832813923253957042833123092957196535993080252127713570640631710408575457869182690310350865200874094399654626557345931024548684730884736674088", "id": "MD_8795452834669832813923253"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4912843176947244742344146
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| 2025-04-16T19:01:50
|
DS_39v8vn61tlzl_0
| 1
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FHI-aims
|
DFT-PBE
| -5.250492
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[] | null | null | null | null | null | null | 6.933427
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CO_8140632780048701629290124
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[
false,
false,
false
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Cu5
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29
] | 5
| 1
| 0
|
[
0,
0,
0
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1483/MD_9874215195272235465611483.json
| null |
{"dmin": 1.8801349682000001, "energy_corrected_per_atom": -1.0500983379, "energy_uncorrected": -5.2504916895000004, "w_energy": 2.89e-08, "w_forces": [2.27e-08, 7.583e-07, 4.91e-08, 1.56e-08, 6.314e-07], "hash": "9874215195272235465611483638810330067965666502901721975221058108430849063028278247313422703212490262625835577032523313677034190031613162624371004483920568", "id": "MD_9874215195272235465611483"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4913231771912008075539058
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| 2025-04-16T17:24:20
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -28.942562
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[
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[] | null | null | null | null | null | null | 0.750957
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CO_7459121009553510017126377
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[
true,
true,
true
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Cu8
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5913/MD_8424458446125355432585913.json
| null |
{"dmin": 2.3128633863, "energy_corrected_per_atom": -3.6178201943, "energy_uncorrected": -28.9425615546, "w_energy": 7.298e-07, "w_forces": [1.78952e-05, 1.58134e-05, 1.5132e-05, 1.7549500000000002e-05, 1.48215e-05, 1.3044100000000001e-05, 1.75374e-05, 1.23245e-05], "hash": "8424458446125355432585913714392967752103313208116125129423125996218961794615987144190746514145869513757656450248521543760960565449290630137960935206858715", "id": "MD_8424458446125355432585913"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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PO_4915140007275426639008980
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| 2025-04-16T17:45:46
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -1.801506
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[
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[] | null | null | null | null | null | null | 1.470457
| 0.740171
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CO_1322401232842011585070848
|
13224012328420115850708484242576143791619144224848466864857550588339659779889959549827772842571413728293013300536021439288776980280930032791349606636573801
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[
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[
false,
false,
false
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Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3730/MD_8791232681554355438023730.json
| null |
{"dmin": 2.9209997639000003, "energy_corrected_per_atom": -0.450376461, "energy_uncorrected": -1.8015058438, "w_energy": 2.1300000000000002e-08, "w_forces": [1.781e-07, 1.818e-07, 5.628e-07, 5.628e-07], "hash": "8791232681554355438023730364393367021258922918230016641057443473242219934967537862485851501477887345799048449013010362375696060670610149795669127792063544", "id": "MD_8791232681554355438023730"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4915252654881593480905375
|
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| 2025-04-16T15:44:32
|
DS_39v8vn61tlzl_0
| 1
|
FHI-aims
|
DFT-PBE
| -2.641408
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[
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[
0.0189170141,
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[] | null | null | null | null | null | null | 0.597367
| 0.413092
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CO_3931394611215897945694598
|
3931394611215897945694598238545896230679699684766485176593027878085688229414106042209690487066429279277764848050131715080361381634935340659327281454205856
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[
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[
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[
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[
1.52664,
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0
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[
-1.52664,
0,
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[
false,
false,
false
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Cu3
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29
] | 3
| 1
| 0
|
[
0,
0,
0
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
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data/MD/2275/MD_9251311218187672540952275.json
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{"dmin": 2.1589949929, "energy_corrected_per_atom": -0.8804692684000001, "energy_uncorrected": -2.6414078051, "w_energy": 2.64e-08, "w_forces": [5.137000000000001e-07, 5.210000000000001e-07, 6.945e-07], "hash": "9251311218187672540952275852853407811722370711271014069104062245646766539443553947201898604599809244559418939005309428341444838736770030774805762480021428", "id": "MD_9251311218187672540952275"}
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DS_39v8vn61tlzl_0
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FHI-aims
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DFT-PBE
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Cu
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A
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/4477/MD_1050802226079211069524477.json
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DS_39v8vn61tlzl_0
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FHI-aims
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DFT-PBE
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| 2025-04-16T19:49:39
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DS_39v8vn61tlzl_0
| 1
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FHI-aims
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DFT-PBE
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data/MD/0234/MD_3375882898457745921510234.json
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PO_1001815044199131837233794
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| 2025-04-17T18:48:22
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DS_39v8vn61tlzl_0
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FHI-aims
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DFT-PBE
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Cu16
|
Cu
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A
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[] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1324/MD_8789705982542985236261324.json
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{"dmin": 3.342601039, "energy_corrected_per_atom": -1.4387055041, "energy_uncorrected": -23.0192880653, "w_energy": 3.62e-08, "w_forces": [9.340000000000001e-07, 9.510000000000001e-07, 9.514e-07, 9.307e-07, 9.213000000000001e-07, 9.174e-07, 9.502e-07, 8.547e-07, 8.819000000000001e-07, 9.475e-07, 9.266e-07, 9.326000000000001e-07, 8.886000000000001e-07, 9.365000000000001e-07, 8.653e-07, 9.053e-07], "hash": "8789705982542985236261324252265093112231582764440840509653479141444891964138549091857908257273234371778719027548702877674586053019377449391685768727403604", "id": "MD_8789705982542985236261324"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Lysogorskiy, Y., Oord, C., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C., and Drautz, R. Cu FHI-aims NPJCM 2021. ColabFit, 2023. https://doi.org/10.60732/c712b78a
Cite this dataset
Lysogorskiy, Y., Oord, C., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C., and Drautz, R. Cu FHI-aims NPJCM 2021. ColabFit, 2023. https://doi.org/10.60732/c712b78aThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_39v8vn61tlzl_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Cu FHI-aims NPJCM 2021
Description
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.
Dataset authors
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev, Sarath Menon, Matteo Rinaldi, Thomas Hammerschmidt, Matous Mrovec, Aidan Thompson, Gábor Csányi, Christoph Ortner, Ralf Drautz
Publication
https://doi.org/10.1038/s41524-021-00559-9
Original data link
https://doi.org/10.5281/zenodo.4734035
License
CC-BY-4.0
Number of unique molecular configurations
46327
Number of atoms
307430
Elements included
Cu
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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