Datasets:
colabfit
/
23-Single-Element-DNPs_RSCDD_2023-Cu

Dataset card Data Studio Files
xet
Community
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2025-04-16T20:28:32
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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2025-04-16T20:09:34
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
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2025-04-16T21:13:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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data/MD/1936/MD_7876487181888821678431936.json
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2025-04-16T18:26:42
DS_dc3o40aou2le_0
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_4735122175942302245142899
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2025-04-16T17:28:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-51.023846
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5331/MD_7387864771096776423525331.json
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PO_4755592930716800989706073
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2025-04-16T21:09:01
DS_dc3o40aou2le_0
1
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Cu33
Cu
A
[ "Cu" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_4757733947427811271746762
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2025-04-16T21:22:14
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-144.002625
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Cu48
Cu
A
[ "Cu" ]
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48
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4756046835492090706842230
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2025-04-16T17:18:49
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-108.676788
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[ true, true, true ]
Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_0_mp-30_elastic_B222_dist03_2_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
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PO_4754071055021724187903198
4754071055021724187903198102761772518758456413808843151939306786476563205255484520905338971665127032990850594836013667320414012331719090083407052462629209
2025-04-16T20:03:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-75.638794
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter3_1_mp-989695_elastic_B222_dist03_3_1400_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
null
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PO_4760085869310796337945956
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2025-04-16T21:51:00
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-47.335026
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_7_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_1023847555859194797180141
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2025-04-16T15:45:35
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-41.278599
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_11_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
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PO_1023703312332146892148841
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2025-04-16T20:26:39
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-107.544075
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Cu32
Cu
A
[ "Cu" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
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PO_1023964743497017142997527
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2025-04-16T21:43:16
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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[ "Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_2_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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PO_1023947449371112253690391
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2025-04-17T18:37:27
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-150.560287
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Cu48
Cu
A
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48
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
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PO_1066660399408109148523803
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2025-04-16T21:27:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-51.991379
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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PO_1066646537199048804633904
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2025-04-16T19:00:21
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1519/MD_5096852878689515016501519.json
null
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PO_1024277622196341335404219
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2025-04-16T20:35:24
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5331/MD_7387864771096776423525331.json
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2025-04-16T18:08:56
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-147.69841
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Cu48
Cu
A
[ "Cu" ]
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48
1
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[ "Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_9_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1024444469623581659440763
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2025-04-17T18:37:27
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-113.804726
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[ true, true, true ]
Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_1_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
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PO_1067320305789553493720490
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2025-04-16T20:34:49
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-110.356201
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Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter0_T1400_1_mp-989695_elastic_B222_dist03_1_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
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PO_1067996174125656688966034
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2025-04-16T15:43:54
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-57.53529
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_4_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
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PO_1068086558379026736370767
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2025-04-16T17:07:20
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-112.647385
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
32
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_1_mp-989695_elastic_B222_dist03_6_1400_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
null
{"materials-project-id": "mp-989695", "temperature": 1400, "hash": "10018648818121589343070919044496990525049041816415104835127439479605504624717308398728551986330500782301626532310527208491503520633227115180461767179631896", "id": "MD_1001864881812158934307091"}
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PO_4765902124856653934645593
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2025-04-16T17:44:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-114.710861
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Cu33
Cu
A
[ "Cu" ]
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33
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_4787413167946021443092138
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2025-04-16T19:57:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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[ "Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_11_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_4786336235834687914365740
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2025-04-16T20:30:11
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-80.665939
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Cu32
Cu
A
[ "Cu" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8613/MD_9303109585947760629038613.json
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PO_4785859894397081887484158
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2025-04-16T21:38:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-49.067284
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_4768456876743019714272638
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2025-04-16T21:22:14
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-36.702816
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5331/MD_7387864771096776423525331.json
null
{"materials-project-id": "mp-1010136", "temperature": 1400, "hash": "7387864771096776423525331969947173836370531439356705138547611955035833291778089119326798841006726160282031549599042637935840019616218618576748291532537088", "id": "MD_7387864771096776423525331"}
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PO_4768599706625749235627462
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2025-04-16T21:44:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-54.096851
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_4779724430174499932585583
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2025-04-16T18:43:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8613/MD_9303109585947760629038613.json
null
{"materials-project-id": "mp-989695", "temperature": 350, "hash": "9303109585947760629038613527505414511528521115993097647212509458135776763896163175167973386081449718506314703600816088839828490974969951830609429564862999", "id": "MD_9303109585947760629038613"}
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PO_4780724125451032809383463
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2025-04-16T17:10:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.942608
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Cu15
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
15
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_4_mp-998890_vacancies_Vac_0_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
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PO_4781785693097902468380042
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2025-04-16T17:26:47
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-10.577125
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_11_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
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PO_1068722585614128620245329
10687225856141286202453299129646619002704906069566592947033991475264448225951696550961755516963074007483321257568192300720589312317586057987108951040279746
2025-04-16T18:12:42
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-79.349312
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
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2025-04-16T21:23:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
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2025-04-16T16:25:12
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-87.898865
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Cu32
Cu
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
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2025-04-16T18:36:30
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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PO_1025619470113284605120304
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2025-04-16T21:13:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-35.315102
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Cu32
Cu
A
[ "Cu" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_1071678734435669462935281
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2025-04-16T21:57:13
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-82.938194
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
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[ "Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_5_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1070534359072275797086852
10705343590722757970868521330768318277840965984455925576368791348281651596909729400839898193789770065318825532221501507763300668760437411257755426540820706
2025-04-16T17:26:48
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
95.69368
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CO_5666853304524902884208462
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_4_mp-998890_elastic_B222_dist03_3_1400_4", "Cu_iter1_4_mp-998890_elastic_B222_dist03_3_350_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1519/MD_5096852878689515016501519.json
null
{"materials-project-id": "mp-998890", "temperature": 350, "hash": "5096852878689515016501519137647041277318562615957346898746705246862001292625955660385283619557475362347468767434788720605015326195582311326854336345634479", "id": "MD_5096852878689515016501519"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1069229079915649122918992
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2025-04-16T16:33:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-117.244301
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Cu33
Cu
A
[ "Cu" ]
[ 1 ]
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33
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_0_mp-30_interstitials_FCC2_db100_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1069836340317110786911727
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2025-04-16T20:58:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-115.415031
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Cu33
Cu
A
[ "Cu" ]
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33
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
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PO_4792235276245918963878301
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2025-04-16T21:14:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-8.352262
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Cu48
Cu
A
[ "Cu" ]
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48
1
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[ "Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_8_12" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4513571933222846686954393
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2025-04-16T16:56:18
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-55.92395
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Cu16
Cu
A
[ "Cu" ]
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16
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
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PO_4512168839868028192067706
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2025-04-16T19:49:49
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter0_T1400_1_mp-989695_elastic_B222_dist03_6_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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PO_4512683933068903498370241
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2025-04-16T18:21:55
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-116.758415
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Cu33
Cu
A
[ "Cu" ]
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33
1
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[ "Cu_iter0_T350_0_mp-30_interstitials_FCC2_interOh_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
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PO_4514685956879958738956929
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2025-04-16T21:23:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-114.082726
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Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_1_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_1070357739961500709917908
10703577399615007099179080274958875919400497195932085774575829400639830915424601000250585091643359973397577057960709648911918605087004904795975982954194065
2025-04-16T21:51:00
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-108.647629
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[ true, true, true ]
Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_0_mp-30_elastic_B222_dist03_7_1400_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
null
{"materials-project-id": "mp-30", "temperature": 1400, "hash": "8495636077538216939536635379244474204165680900104957820640201532737276966007943778867825222405747515176057416471562302984749176270215765774074301963875404", "id": "MD_8495636077538216939536635"}
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PO_1025897767113699486977805
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2025-04-16T21:43:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-57.5452
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1.009033
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CO_3721130110368597177136477
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_1_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1072831556362848716490571
10728315563628487164905716327096231516072328931056873128095630778987701988224665798093296449960999046230701523278431971711237832216738107916630229447910861
2025-04-16T16:50:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-47.275089
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Cu16
Cu
A
[ "Cu" ]
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16
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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PO_1027071189409854479895583
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2025-04-16T17:26:48
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-135.278107
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Cu48
Cu
A
[ "Cu" ]
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48
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
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PO_1071704425783526791766725
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2025-04-16T19:49:39
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-152.358856
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Cu48
Cu
A
[ "Cu" ]
[ 1 ]
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48
1
0
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_4_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1070951881263295320577390
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2025-04-16T21:38:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-107.136086
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[ true, true, true ]
Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_0_mp-30_elastic_B222_dist03_8_1400_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
null
{"materials-project-id": "mp-30", "temperature": 1400, "hash": "8495636077538216939536635379244474204165680900104957820640201532737276966007943778867825222405747515176057416471562302984749176270215765774074301963875404", "id": "MD_8495636077538216939536635"}
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PO_5027801314895775131098568
5027801314895775131098568962701507463597153503756559811205460559349582231100558437713883135916027630340720058912147492823929385289398511074230403365293644
2025-04-16T20:27:55
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-52.787083
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true
null
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null
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_2_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_5029381171154815404419859
5029381171154815404419859768238264298124657343346346613486628806820383334433630808995657251781565081698427180103106416093625322801496253808002016389964708
2025-04-16T18:47:34
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-101.166008
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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2025-04-16T20:46:51
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu32
Cu
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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2025-04-16T20:10:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-116.655167
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Cu33
Cu
A
[ "Cu" ]
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33
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_5010231197487473128564988
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2025-04-16T22:03:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.559784
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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PO_5003623982764322935313311
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2025-04-16T17:41:42
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu15
Cu
A
[ "Cu" ]
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15
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
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PO_5051704187006523275203861
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2025-04-16T16:33:27
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0342/MD_4457740524666660225640342.json
null
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2025-04-16T16:41:55
DS_dc3o40aou2le_0
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
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PO_1073022881753827421776830
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2025-04-16T17:34:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu33
Cu
A
[ "Cu" ]
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33
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
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PO_1073399502442566683049780
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2025-04-16T21:14:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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2025-04-16T18:16:44
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
136.678467
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Cu32
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/8613/MD_9303109585947760629038613.json
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2025-04-17T17:45:49
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-101.759674
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Cu32
Cu
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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2025-04-16T18:04:50
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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PO_5063067822468919726827512
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2025-04-16T21:37:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-108.508514
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_5071261765205427466838571
5071261765205427466838571329612759654582506048527081760726869630772746186689109879811809116302669844403137197523965553722294016284623374176153150423565604
2025-04-16T20:38:42
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-88.114838
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Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_7_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_5032791534124813506471429
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2025-04-16T21:56:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-118.322685
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Cu33
Cu
A
[ "Cu" ]
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33
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[ "Cu_iter0_T350_0_mp-30_interstitials_FCC2_interOh_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_5031904594792599801187972
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2025-04-16T19:49:39
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-145.113739
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Cu48
Cu
A
[ "Cu" ]
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48
1
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
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PO_5032941554610515292928759
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2025-04-16T21:43:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-58.341381
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_5044846324925392931955903
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2025-04-16T17:07:03
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu15
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
15
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_4_mp-998890_vacancies_Vac_0_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_5041818563458652477510388
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2025-04-16T16:33:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-54.563602
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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2025-04-16T16:09:21
DS_dc3o40aou2le_0
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DFT-PBE
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Cu48
Cu
A
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48
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PO_5053791638612744187139122
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2025-04-16T20:58:52
DS_dc3o40aou2le_0
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VASP
DFT-PBE
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Cu16
Cu
A
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2025-04-16T21:51:00
DS_dc3o40aou2le_0
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DFT-PBE
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Cu33
Cu
A
[ "Cu" ]
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33
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_1075803213836414434168692
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2025-04-16T19:57:28
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_1027644529243348757536880
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2025-04-16T15:44:43
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
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[ "Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_9_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_1074692227579370698344614
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2025-04-16T21:22:14
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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[ "Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_5_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_1075477798478895425483003
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2025-04-16T21:52:07
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-140.508652
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Cu48
Cu
A
[ "Cu" ]
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48
1
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_10_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1028469252963601199911471
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2025-04-16T21:44:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-83.086662
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[ true, true, true ]
Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_10_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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2025-04-17T18:16:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-80.02787
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Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter1_0_mp-30_elastic_B222_dist03_5_1400_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
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PO_1076369509605251377732248
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2025-04-16T22:03:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-154.880219
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_7_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1076384663351630619528763
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2025-04-16T18:52:13
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_7_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1076443279279495123084842
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2025-04-16T18:08:08
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-48.43718
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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PO_1077089660853841730117355
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2025-04-16T16:09:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
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2025-04-16T17:19:33
DS_dc3o40aou2le_0
1
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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PO_5083327238723246810075496
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2025-04-16T21:43:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-103.898781
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Cu32
Cu
A
[ "Cu" ]
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data/MD/8121/MD_1213582242930949697188121.json
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PO_5083242512883894027921540
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2025-04-16T15:40:54
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
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PO_5079726615113629673734834
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2025-04-16T18:14:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-112.584244
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Cu32
Cu
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
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2025-04-17T18:48:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-114.882126
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_8_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_5065568609824285018406329
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2025-04-17T18:37:27
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-76.762306
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
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[ "Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_3_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_5068628552529441801319691
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2025-04-17T18:06:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-46.58802
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_7_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
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PO_5089261509237810749291976
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2025-04-16T21:44:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-43.359013
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Cu16
Cu
A
[ "Cu" ]
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_5090124666824349369270174
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2025-04-16T18:03:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
null
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PO_5101353247117855408589084
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2025-04-16T16:09:11
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
95.642807
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_4_mp-998890_elastic_B222_dist03_5_1400_1", "Cu_iter1_4_mp-998890_elastic_B222_dist03_5_350_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1519/MD_5096852878689515016501519.json
null
{"materials-project-id": "mp-998890", "temperature": 350, "hash": "5096852878689515016501519137647041277318562615957346898746705246862001292625955660385283619557475362347468767434788720605015326195582311326854336345634479", "id": "MD_5096852878689515016501519"}
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PO_1076973030900607335197860
1076973030900607335197860844412060065131436091402791031907213472144562797699973565120249885453397909341760656054846648702749416030721773681426474320450409
2025-04-16T17:16:57
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-36.117569
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter3_4_mp-998890_elastic_B222_dist03_1_1400_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7679/MD_2235029950651867963297679.json
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PO_1029770163193616215987717
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2025-04-16T21:28:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
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16
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data/MD/9257/MD_8629312491804937715709257.json
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PO_1078773921731928677680516
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2025-04-16T19:03:57
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
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16
1
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null
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data/MD/0125/MD_9023465436536084198450125.json
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PO_1079426380688271486694592
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2025-04-16T16:30:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/1936/MD_7876487181888821678431936.json
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PO_1029331449124855167009398
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2025-04-16T22:03:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-75.18689
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6.190029
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[ true, true, true ]
Cu32
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
32
1
0
[ 0, 0, 0 ]
[ "Cu_iter3_1_mp-989695_elastic_B222_dist03_5_1400_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
null
{"materials-project-id": "mp-989695", "temperature": 1400, "hash": "10018648818121589343070919044496990525049041816415104835127439479605504624717308398728551986330500782301626532310527208491503520633227115180461767179631896", "id": "MD_1001864881812158934307091"}
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PO_5091255596930513904621275
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2025-04-16T18:21:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-153.274551
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Cu48
Cu
A
[ "Cu" ]
[ 1 ]
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48
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_0_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
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