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

Dataset card Data Studio Files
xet
Community
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last_modified
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2025-04-16T17:32:46
DS_dc3o40aou2le_0
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Cu
A
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2025-04-16T18:14:17
DS_dc3o40aou2le_0
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Cu32
Cu
A
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2025-04-16T20:04:32
DS_dc3o40aou2le_0
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Cu32
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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2025-04-16T18:47:54
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu48
Cu
A
[ "Cu" ]
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48
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[ "Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_10_9" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4532781098360603404949282
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2025-04-17T18:48:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
7.750298
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Cu32
Cu
A
[ "Cu" ]
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32
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[ "Cu_iter0_T350_0_mp-30_elastic_B222_dist03_10_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4538279385876138070362599
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2025-04-16T18:57:08
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_iter1_0_mp-30_elastic_B222_dist03_5_1400_3", "Cu_iter1_0_mp-30_elastic_B222_dist03_5_350_4" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0342/MD_4457740524666660225640342.json
null
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2025-04-16T18:20:07
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/6635/MD_8495636077538216939536635.json
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2025-04-16T15:14:03
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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2025-04-16T17:45:47
DS_dc3o40aou2le_0
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Cu32
Cu
A
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data/MD/1936/MD_7876487181888821678431936.json
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2025-04-16T21:51:00
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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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_4534388918952810182113228
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2025-04-16T20:19:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-47.336628
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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[ "Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_11_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
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PO_4530873254705898376033234
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2025-04-16T17:07:03
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-152.236938
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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
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PO_4579324433498209880054866
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2025-04-16T21:14:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-36.281429
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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
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PO_1053003741394800012682218
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2025-04-16T21:38:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-82.948303
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter1_0_mp-30_elastic_B222_dist03_3_350_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0342/MD_4457740524666660225640342.json
null
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PO_1053939149561422391039974
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2025-04-16T17:42:42
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.933731
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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_3" ]
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_1054894156442479400167159
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2025-04-16T16:45:11
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
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2025-04-16T18:58:19
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/1936/MD_7876487181888821678431936.json
null
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PO_1055279347949672348896642
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2025-04-16T18:43:44
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-79.42939
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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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{"materials-project-id": "mp-30", "temperature": 1400, "hash": "8495636077538216939536635379244474204165680900104957820640201532737276966007943778867825222405747515176057416471562302984749176270215765774074301963875404", "id": "MD_8495636077538216939536635"}
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PO_1055961834325661106815941
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2025-04-16T21:21:56
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-154.520676
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[ true, true, true ]
Cu48
Cu
A
[ "Cu" ]
[ 1 ]
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48
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_9_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
{"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_4569067919469594892407548
4569067919469594892407548733871980267580238727693453951933821105748246052345505719331752485145521713350524125569075316644772329376823156543259128539284176
2025-04-16T18:12:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-118.558022
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[ true, true, true ]
Cu33
Cu
A
[ "Cu" ]
[ 1 ]
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33
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_0_mp-30_interstitials_FCC2_interOh_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_4582508613444575705457019
4582508613444575705457019288516175749877026918375681296830912820302299714419364266706988500730322654076200937752544447584827036884337418010573829490099284
2025-04-17T18:16:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-112.581314
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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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2025-04-17T17:45:49
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu32
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
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PO_4573780166953139724097254
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2025-04-16T21:57:13
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-110.565842
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_1_mp-989695_elastic_B222_dist03_7_1400_3" ]
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_4583311038835050672065314
4583311038835050672065314606547532531037695127076394844226758420948108695907970662443998926424914133052222159827366937458227390267121501272427924789355640
2025-04-16T17:19:38
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.722404
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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_18" ]
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_1017518575545860305168784
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2025-04-16T19:49:49
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-74.969994
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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_iter3_1_mp-989695_elastic_B222_dist03_5_1400_9" ]
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_1017876685346950798481311
10178766853469507984813119508277278372424994628794850906875746694112709422523291104038311815143643339187880215254018542963133831835978220679279709798816908
2025-04-16T19:57:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-161.972382
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Cu48
Cu
A
[ "Cu" ]
[ 1 ]
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48
1
0
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[ "Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_1_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1017472797101886918573479
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2025-04-16T16:06:20
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-79.910858
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_0_mp-30_elastic_B222_dist03_11_0" ]
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_1017626906184160409621405
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2025-04-16T16:46:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_1057199413449125468380384
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2025-04-16T17:13:10
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-151.711975
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Cu48
Cu
A
[ "Cu" ]
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48
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1057529807524762722960572
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2025-04-16T17:12:08
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-44.534637
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Cu16
Cu
A
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data/MD/0125/MD_9023465436536084198450125.json
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PO_1018185476469015639913626
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2025-04-16T18:59:47
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
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16
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null
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data/MD/2896/MD_7900197416090488123862896.json
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PO_4611817983888258730812786
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2025-04-16T18:08:07
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5331/MD_7387864771096776423525331.json
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PO_4603875423600389481625326
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2025-04-16T16:08:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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PO_4593375547708931807224651
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2025-04-16T16:07:34
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_6_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4591939712408677792687828
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2025-04-16T18:30:08
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
18.443115
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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
null
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PO_4618108265643956210618627
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2025-04-16T21:22:14
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-57.155025
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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_5" ]
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_1058359494371739832251722
10583594943717398322517222011282701738716698490942930242176445606672619508408361750934064025817062075076472802470746655918493329138159275070545234265477032
2025-04-16T21:57:13
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-39.525425
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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
null
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PO_1059356764622763461669789
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2025-04-16T15:43:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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16
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null
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PO_1019079787745009982411892
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2025-04-16T20:07:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-75.151932
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Cu32
Cu
A
[ "Cu" ]
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32
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[ "Cu_iter0_T350_0_mp-30_elastic_B222_dist03_9_11" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_1058552808358922856439888
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2025-04-16T21:09:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu
A
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PO_1058513542575726279665918
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2025-04-16T21:43:25
DS_dc3o40aou2le_0
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Cu16
Cu
A
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16
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2025-04-16T20:13:01
DS_dc3o40aou2le_0
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Cu32
Cu
A
[ "Cu" ]
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2025-04-16T16:31:58
DS_dc3o40aou2le_0
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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_1019516416430523533441722
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2025-04-16T18:56:50
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_4633330516316869319616473
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2025-04-16T17:54:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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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/9257/MD_8629312491804937715709257.json
null
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PO_4646072042444276055296744
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2025-04-16T16:03:49
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-37.88884
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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
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PO_4635175105820570869614723
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2025-04-16T17:30:38
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.532974
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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[ "Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_1_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_4642058076342454948096385
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2025-04-16T21:37:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-132.417862
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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_10_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4648119923592896096124978
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2025-04-16T19:57:19
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-118.25808
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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/0342/MD_4457740524666660225640342.json
null
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2025-04-16T17:31:19
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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data/MD/8121/MD_1213582242930949697188121.json
data/MD/8613/MD_9303109585947760629038613.json
null
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PO_1060674892626141502791353
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2025-04-17T18:16:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-106.97261
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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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{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
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PO_1061004379503717767778807
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2025-04-16T18:09:14
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-145.346115
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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[ "Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_9_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1020053791968064554735430
10200537919680645547354308740780627489302233956951724203088085036515485436058041649083433991769322763657322439282376582543083824252498246364835218567618020
2025-04-16T17:38:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-37.097416
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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_3_mp-1010136_elastic_B222_dist03_1_1400_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5331/MD_7387864771096776423525331.json
null
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PO_1061590599576719927715222
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2025-04-16T17:19:02
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-83.638054
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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/0342/MD_4457740524666660225640342.json
null
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PO_1061892826630216445222368
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2025-04-16T17:18:25
DS_dc3o40aou2le_0
1
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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/0342/MD_4457740524666660225640342.json
null
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PO_1019638145957959749288681
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2025-04-16T18:57:04
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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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/9257/MD_8629312491804937715709257.json
null
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PO_1019613637367785829348819
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2025-04-16T18:28:43
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-74.886719
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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
null
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PO_1062047865705598552866717
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2025-04-16T16:09:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-165.386627
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Cu48
Cu
A
[ "Cu" ]
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48
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1020551007825890581666875
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2025-04-16T21:56:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-114.974831
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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/6635/MD_8495636077538216939536635.json
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PO_1020578291517355020440546
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2025-04-16T21:37:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-52.242359
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
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data/MD/9257/MD_8629312491804937715709257.json
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PO_1020887054999833626335976
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2025-04-16T17:10:24
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu15
Cu
A
[ "Cu" ]
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[ 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_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_4682074059794283264981315
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2025-04-16T16:57:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-142.258728
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Cu48
Cu
A
[ "Cu" ]
[ 1 ]
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48
1
0
[ 0, 0, 0 ]
[ "Cu_iter2_6_mp-1120774_elastic_B222_dist03_5_350_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1804/MD_1327105202556885627441804.json
null
{"materials-project-id": "mp-1120774", "temperature": 350, "hash": "13271052025568856274418047904534805382925548483480239112497030271344534601839479558037816225943316000281389815883533874853170975252574282727812263245732133", "id": "MD_1327105202556885627441804"}
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PO_4682092604414617709460586
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2025-04-16T21:37:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-104.010887
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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_4_1400_2" ]
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_4665724828499295199598941
4665724828499295199598941841801390561928582716984017084833629446916150094184326485289063188287641422185429362773694388103029543570202398976887611121487607
2025-04-16T17:03:14
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.820812
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true
null
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null
0.768106
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CO_3900416422989857052629378
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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_19" ]
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_4659898396253926899505329
4659898396253926899505329847282937979758991785842534148037816421654498490076575385668408528957868527054823108238804567837583449531694185805011638295190163
2025-04-16T18:29:13
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-115.809097
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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_db111_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4661864236073617728397754
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2025-04-16T17:32:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-46.810005
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Cu32
Cu
A
[ "Cu" ]
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32
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[ "Cu_iter0_T350_0_mp-30_elastic_B222_dist03_10_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4687792136767745697303682
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2025-04-16T17:55:33
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-117.756905
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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
null
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PO_4696343937762687077841665
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2025-04-16T18:55:55
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-152.930191
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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
null
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PO_4691898654550062788120901
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2025-04-16T21:30:02
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-81.225517
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Cu32
Cu
A
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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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PO_1064080044905020354325332
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2025-04-16T18:12:42
DS_dc3o40aou2le_0
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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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2025-04-16T21:43:25
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/8613/MD_9303109585947760629038613.json
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PO_1021869996041728598242735
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2025-04-17T17:35:57
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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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_1021866772215070884122027
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2025-04-16T18:49:16
DS_dc3o40aou2le_0
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DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/2710/MD_9528764851809222476042710.json
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PO_1021998727978159669654524
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2025-04-16T20:52:57
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
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[ "Cu_iter1_3_mp-1010136_elastic_B222_dist03_3_1400_5", "Cu_iter1_3_mp-1010136_elastic_B222_dist03_3_350_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2896/MD_7900197416090488123862896.json
null
{"materials-project-id": "mp-1010136", "temperature": 350, "hash": "7900197416090488123862896789117493423581871777419387864084423922449774980290747890188047965330050746826773533599991796916336997251872827143098361014527782", "id": "MD_7900197416090488123862896"}
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PO_1020905926138445822029609
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2025-04-16T21:12:08
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/1936/MD_7876487181888821678431936.json
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PO_1021461739701081888884985
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2025-04-16T21:30:02
DS_dc3o40aou2le_0
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DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_1063164094223158716980167
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2025-04-16T21:37:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu48
Cu
A
[ "Cu" ]
[ 1 ]
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48
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_4_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1063789252606205159691919
10637892526062051596919192041262331728000370142625629286129196759399246282045614891728902877905504414161147414858588482025830762605676894537148539165474674
2025-04-16T17:18:18
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-41.229992
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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_8_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"}
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PO_1063006022223977822374947
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2025-04-16T18:10:42
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-108.201355
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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_iter0_T1400_1_mp-989695_elastic_B222_dist03_0_7" ]
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_4701308559066644097222301
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2025-04-16T18:12:11
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-116.946831
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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/8613/MD_9303109585947760629038613.json
null
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PO_4703462174670107009596895
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2025-04-16T17:02:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-146.3396
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4724960375119720585745075
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2025-04-16T17:54:49
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-55.205624
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Cu16
Cu
A
[ "Cu" ]
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16
1
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[ "Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_1_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_4720240463996067355340467
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2025-04-16T20:46:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-107.819283
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Cu32
Cu
A
[ "Cu" ]
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32
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[ "Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_2_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
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PO_4720360618908488903080956
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2025-04-16T18:14:48
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-81.678307
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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/2710/MD_9528764851809222476042710.json
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{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
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PO_4711934609484570890280289
4711934609484570890280289487490964803691642401092833718090777788372281716067439005903593437030957135797816091265660352255722061106410863349646432137408998
2025-04-16T18:22:48
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-92.867867
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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_5_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4711597385602710359151666
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2025-04-16T18:47:34
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-37.757813
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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_350_7" ]
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_1022390951704120733013683
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2025-04-16T21:57:13
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-37.768314
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
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16
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_3_mp-1010136_elastic_B222_dist03_1_1400_1" ]
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_1022553220056232218534627
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2025-04-16T21:57:13
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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data/MD/2710/MD_9528764851809222476042710.json
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PO_1022604721021951701163438
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2025-04-16T16:06:55
DS_dc3o40aou2le_0
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VASP
DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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16
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PO_1064808759439104289158780
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2025-04-16T15:18:29
DS_dc3o40aou2le_0
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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PO_1022886824322820431740116
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2025-04-16T17:34:29
DS_dc3o40aou2le_0
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DFT-PBE
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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[ "Cu_iter3_4_mp-998890_elastic_B222_dist03_3_350_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1519/MD_5096852878689515016501519.json
null
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PO_1022815857459466849832170
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2025-04-16T21:43:16
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-153.99794
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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_10_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_1065271952749686690354562
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2025-04-16T17:06:57
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.512497
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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
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[ "Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_1_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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{"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_1064765146461632168652609
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2025-04-16T21:13:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
11.809837
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37.913205
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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_1_mp-989695_elastic_B222_dist03_7_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_1022781572246564815920533
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2025-04-16T22:04:30
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-140.568909
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[ true, true, true ]
Cu48
Cu
A
[ "Cu" ]
[ 1 ]
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48
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_11_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
{"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_1065584376671539715312718
1065584376671539715312718897124771246235211466720050904860914266279692730272100499270269276429327419961131536558413619692099372071916058857691800115607725
2025-04-16T18:49:16
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-104.255211
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter1_0_mp-30_elastic_B222_dist03_0_1400_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
null
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PO_1064567971569069958117782
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2025-04-16T18:46:05
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-35.904224
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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_5_1400_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7679/MD_2235029950651867963297679.json
null
{"materials-project-id": "mp-998890", "temperature": 1400, "hash": "2235029950651867963297679325649859467180845592703682588778830043857838720084731005530130774448941117984812105314377100338438254345966116730899395665552452", "id": "MD_2235029950651867963297679"}
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PO_1064458295795736789068737
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2025-04-16T21:43:16
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-41.190189
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42.155685
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CO_8999337264104693184223011
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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_iter0_T350_1_mp-989695_elastic_B222_dist03_9_2" ]
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_1064905744575715664370738
1064905744575715664370738087197366636719499016321804728042570460564919921001937325240024885338940193123485083071860758851880082165382892991483083629226036
2025-04-16T17:26:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-113.959717
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true
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5.363782
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[ true, true, true ]
Cu33
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, 29 ]
33
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_0_mp-30_interstitials_FCC2_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"}
{"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_1065166482601162108815158
10651664826011621088151583768885673595269120598441783702957670028722023776593116735268642531348956915788003910650697752587928581939564165815379681141097017
2025-04-16T20:16:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-43.961647
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true
null
null
null
null
null
6.182072
4.033203
null
CO_3349265096428816934588221
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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_11_8" ]
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"}