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

Dataset card Data Studio Files
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Community
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2025-04-16T18:54:19
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu16
Cu
A
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16
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2025-04-16T16:03:23
DS_dc3o40aou2le_0
1
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DFT-PBE
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2025-04-16T15:45:03
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_3631600460623740744341138
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2025-04-16T15:14:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-35.919601
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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_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7679/MD_2235029950651867963297679.json
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{"materials-project-id": "mp-998890", "temperature": 1400, "hash": "2235029950651867963297679325649859467180845592703682588778830043857838720084731005530130774448941117984812105314377100338438254345966116730899395665552452", "id": "MD_2235029950651867963297679"}
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PO_3638224621900978356944332
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2025-04-16T16:29:32
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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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_3638671903028289598733360
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2025-04-16T17:44:15
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-153.769547
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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_10_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_3639200844321972669778315
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2025-04-16T17:29:28
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-47.012344
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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_T1400_3_mp-1010136_elastic_B222_dist03_4_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_3640423762626773074245640
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2025-04-16T18:28:24
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-52.311596
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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_0_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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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_3642107182725824708029255
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2025-04-16T16:56:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-51.724754
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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[ "Cu_iter1_4_mp-998890_elastic_B222_dist03_4_1400_5" ]
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_3650310816574919438346633
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2025-04-16T21:56:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-55.852623
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Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter0_T350_0_mp-30_elastic_B222_dist03_9_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_3652985336220964137428186
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2025-04-17T18:06:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-146.401382
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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_3655326817971594517554160
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2025-04-16T16:43:24
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.866138
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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_3674719040813093779938586
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2025-04-16T21:44:51
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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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0007/MD_4187850849357219619680007.json
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PO_3677487677461584202231267
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2025-04-16T16:23:19
DS_dc3o40aou2le_0
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Cu
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PO_3684783402617924690444617
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2025-04-16T16:29:57
DS_dc3o40aou2le_0
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PO_3663108782255962447607273
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2025-04-16T16:29:35
DS_dc3o40aou2le_0
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2025-04-16T16:31:50
DS_dc3o40aou2le_0
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Cu
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2025-04-16T21:52:07
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/7091/MD_1001864881812158934307091.json
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PO_3688919400609510120266199
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2025-04-16T16:08:23
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-40.178837
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Cu48
Cu
A
[ "Cu" ]
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48
1
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[ "Cu_iter2_6_mp-1120774_elastic_B222_dist03_11_1400_1" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0007/MD_4187850849357219619680007.json
null
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PO_3695174577541837865149037
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2025-04-16T17:31:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-48.64687
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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[ "Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_9_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_3699822523036924849004940
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2025-04-16T16:09:32
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-83.725555
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter3_0_mp-30_elastic_B222_dist03_5_350_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0342/MD_4457740524666660225640342.json
null
{"materials-project-id": "mp-30", "temperature": 350, "hash": "4457740524666660225640342330839629192576256311622761694375533923418256058007159657354259721073474972910168784282950146585048591205483032264513765211679111", "id": "MD_4457740524666660225640342"}
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PO_3701094925614037433184694
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2025-04-16T17:29:10
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-116.949493
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Cu32
Cu
A
[ "Cu" ]
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32
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[ "Cu_iter3_1_mp-989695_elastic_B222_dist03_8_350_5" ]
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_3708535143088479946707710
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2025-04-16T16:50:04
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-45.958973
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Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter2_1_mp-989695_elastic_B222_dist03_4_1400_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
null
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PO_3715685366812081894184790
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2025-04-16T15:41:55
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-155.45076
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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_2_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_3725666069399834132281573
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2025-04-16T16:08:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-48.748432
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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_3727227796132574249346171
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2025-04-16T17:47:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-80.721718
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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
null
{"materials-project-id": "mp-989695", "temperature": 350, "hash": "9303109585947760629038613527505414511528521115993097647212509458135776763896163175167973386081449718506314703600816088839828490974969951830609429564862999", "id": "MD_9303109585947760629038613"}
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PO_3728822173010874114195352
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2025-04-16T18:29:07
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-81.101227
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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
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
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PO_3732626039092848395528366
3732626039092848395528366570674741961832282277154981632670922930413913130298453649599811570414280359021874152242208063131073217016392270822685519147289238
2025-04-16T18:13:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-80.343994
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Cu32
Cu
A
[ "Cu" ]
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32
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[ "Cu_iter3_0_mp-30_elastic_B222_dist03_5_1400_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
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PO_3743584626305713414825552
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2025-04-16T22:03:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-48.14584
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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_T1400_3_mp-1010136_elastic_B222_dist03_5_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_3750069541360035279284186
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2025-04-17T18:06:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-142.712921
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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_3735744139148331988455087
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2025-04-16T18:30:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-154.816452
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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_3755515233384398470179677
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2025-04-16T17:41:26
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-109.056503
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_0_mp-30_elastic_B222_dist03_9_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_3752376408405056633514831
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2025-04-16T17:11:24
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-108.889526
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[ true, true, true ]
Cu31
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 ]
31
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_0_mp-30_vacancies_Vac_0_17" ]
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_3762702365193836982936225
3762702365193836982936225542137810394542650548473063017583307326941232063571416189005347547992977818239678677655073522406856328926047709939004628816028894
2025-04-16T21:43:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-36.450142
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true
null
null
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null
null
4.875428
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CO_1015478111651087748838455
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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_3_mp-1010136_elastic_B222_dist03_3_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"}
{"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_3271185424834445457611415
3271185424834445457611415908215236310023672348083152148064313705397941538813362475033474729509395248380249391297346426520445115842580393318269978642191377
2025-04-16T17:06:23
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-143.21727
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Cu48
Cu
A
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48
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_9_4" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_3275608999013231836044572
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2025-04-16T17:31:44
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-47.751648
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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
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PO_3767511398238421030695811
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2025-04-16T21:21:56
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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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_3269247658618861627404046
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2025-04-16T16:43:24
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-108.378441
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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_3279486806428537781778415
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2025-04-17T18:37:27
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-110.349518
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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_3283887103959652110847706
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2025-04-16T21:44:51
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/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
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PO_3310682404300308205896302
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2025-04-16T22:03:29
DS_dc3o40aou2le_0
1
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DFT-PBE
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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/2896/MD_7900197416090488123862896.json
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PO_3298044507904976972204868
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2025-04-16T20:34:49
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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PO_3304170765817479515493647
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2025-04-16T18:57:59
DS_dc3o40aou2le_0
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DFT-PBE
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Cu15
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
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2025-04-16T18:57:59
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/7091/MD_1001864881812158934307091.json
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PO_3288096485630867036330567
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2025-04-16T15:44:05
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-75.046829
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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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{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
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PO_3295753027941387420314111
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2025-04-16T17:11:48
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-153.240051
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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_7_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_3292159111229247003922052
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2025-04-16T17:07:30
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-57.743149
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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[ "Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_1_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
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PO_3315333269261843287896491
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2025-04-16T15:42:56
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-50.696217
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
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16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_4_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_3312817560032794783527354
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2025-04-16T17:18:18
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-150.040375
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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_3_14" ]
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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PO_3318966444435442939262335
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2025-04-16T21:27:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-113.396202
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Cu33
Cu
A
[ "Cu" ]
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33
1
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[ "Cu_iter3_0_mp-30_interstitials_FCC2_crowdion_1400_6" ]
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_3342952933141782776824791
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2025-04-16T22:04:30
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.361534
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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/9257/MD_8629312491804937715709257.json
null
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PO_3339109917664251277937018
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2025-04-16T16:08:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-78.216591
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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/0007/MD_4187850849357219619680007.json
null
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PO_3325277701161912435569988
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2025-04-16T18:49:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.97039
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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/7679/MD_2235029950651867963297679.json
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{"materials-project-id": "mp-998890", "temperature": 1400, "hash": "2235029950651867963297679325649859467180845592703682588778830043857838720084731005530130774448941117984812105314377100338438254345966116730899395665552452", "id": "MD_2235029950651867963297679"}
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PO_3328582510805098704030259
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2025-04-16T21:13:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu48
Cu
A
[ "Cu" ]
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48
1
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[ "Cu_iter2_6_mp-1120774_elastic_B222_dist03_2_1400_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0007/MD_4187850849357219619680007.json
null
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PO_3345303506053876839921875
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2025-04-16T17:10:24
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.795494
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
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16
1
0
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[ "Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_0_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_3348468365867269509556680
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2025-04-17T18:48:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-86.074448
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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
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2025-04-16T19:56:50
DS_dc3o40aou2le_0
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Cu32
Cu
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
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PO_3354033225618059028732742
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2025-04-16T20:07:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu33
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
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PO_3362826876646880224633201
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2025-04-16T19:05:49
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_3377260798172186947557065
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2025-04-16T20:28:34
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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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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2025-04-16T20:56:38
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu48
Cu
A
[ "Cu" ]
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[ "Cu_iter2_6_mp-1120774_elastic_B222_dist03_4_1400_5" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0007/MD_4187850849357219619680007.json
null
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2025-04-16T21:51:46
DS_dc3o40aou2le_0
1
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DFT-PBE
-90.137085
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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_7_13" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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2025-04-16T21:43:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-124.654076
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0007/MD_4187850849357219619680007.json
null
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PO_3418598563591019937405168
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2025-04-16T21:37:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-90.495201
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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_7" ]
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_3401094979406063479435894
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2025-04-16T18:25:21
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.969856
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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_T1400_3_mp-1010136_elastic_B222_dist03_3_13" ]
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_3403288104125558831142432
3403288104125558831142432977053393752121998802421898584471816617948432332774152957306050012054948422788892964036399518473734619141577916417262121189672411
2025-04-16T21:27:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-42.172417
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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_3404554013738393050210585
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2025-04-16T18:07:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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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_3407608234685721093052950
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2025-04-16T18:49:16
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
55.602772
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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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_3407642914809882963116488
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2025-04-16T21:29:37
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-112.516693
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Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter3_1_mp-989695_elastic_B222_dist03_8_1400_7" ]
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_3405297653944819060367602
3405297653944819060367602279253273384943213096412541999804492695884495183030281010305940154715628403769640326690762651474717292324093752109887304400964314
2025-04-16T16:48:30
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-37.799156
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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_350_0" ]
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_3409206794469628800488169
340920679446962880048816912809855025997430986746834297044551239317901087447276382002423770275655749297138379835773073310699004773867593013731789195785185
2025-04-16T17:38:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-107.939774
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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_10" ]
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_3410357240453034903053666
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2025-04-16T20:30:11
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-49.750195
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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/0125/MD_9023465436536084198450125.json
null
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PO_3393373476387404181439486
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2025-04-16T18:43:13
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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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
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PO_3398825075382893835568960
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2025-04-16T17:18:18
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_11_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_3385046284731722876089121
3385046284731722876089121971456592117749197203162259713131525469318875990268291086654658960711868480337971965117790094182227532638025627002082780383152683
2025-04-16T17:17:43
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-36.935005
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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_3_mp-1010136_elastic_B222_dist03_10_5" ]
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_3385493677410439150663791
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2025-04-16T17:43:54
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-108.416962
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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_2_14" ]
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_3389173701477030599877151
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2025-04-16T15:23:08
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-117.274345
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Cu33
Cu
A
[ "Cu" ]
[ 1 ]
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33
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[ "Cu_iter0_T350_0_mp-30_interstitials_FCC2_crowdion_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_3388650708124652708416505
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2025-04-16T21:27:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-84.709953
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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_9_17" ]
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_3424936897921023845853456
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2025-04-16T20:11:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-38.050491
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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_iter3_4_mp-998890_elastic_B222_dist03_3_350_1" ]
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_3420777059567412685812117
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2025-04-16T22:03:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-92.156334
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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_11_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_3429308171383785006591230
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2025-04-16T20:04:36
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-149.535751
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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_11_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_3427785086931194170050064
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2025-04-16T21:38:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-54.80109
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A
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data/MD/0125/MD_9023465436536084198450125.json
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2025-04-16T15:45:08
DS_dc3o40aou2le_0
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Cu32
Cu
A
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PO_3439155185109406549090983
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2025-04-16T17:26:05
DS_dc3o40aou2le_0
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VASP
DFT-PBE
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Cu32
Cu
A
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2025-04-16T16:01:29
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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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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2025-04-16T16:24:36
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/0342/MD_4457740524666660225640342.json
null
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PO_3448509851770475111815804
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2025-04-16T17:55:11
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-109.166565
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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/1936/MD_7876487181888821678431936.json
null
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PO_3470630817911724636506481
3470630817911724636506481590153076521158086776480905355186525927288630886756815936101534120127994808516400043263563850342852452190038238730810227299916695
2025-04-16T18:14:58
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-40.78603
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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_8_7" ]
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_3460863141817501214233912
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2025-04-16T16:09:21
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-161.779099
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[ true, true, true ]
Cu48
Cu
A
[ "Cu" ]
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48
1
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_1_3" ]
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_3474215911709415912216438
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2025-04-16T18:21:33
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-76.870644
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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/7091/MD_1001864881812158934307091.json
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2025-04-16T15:42:56
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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PO_3483568162877754191670285
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2025-04-16T16:55:04
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-71.708076
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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/7091/MD_1001864881812158934307091.json
null
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PO_3483523064409500748550465
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2025-04-16T21:14:40
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/2896/MD_7900197416090488123862896.json
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2025-04-16T18:35:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu31
Cu
A
[ "Cu" ]
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31
1
0
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[ "Cu_iter0_T350_0_mp-30_vacancies_Vac_0_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_3499794506504197676851782
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2025-04-16T18:14:17
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_3499290087170717179731039
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2025-04-16T20:40:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-112.037315
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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
null
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PO_3500084727108548434901691
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2025-04-17T18:26:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-54.11964
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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_0_12" ]
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_3494101759686920343953368
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2025-04-16T21:28:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-23.694288
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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_3489668481520588906460041
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2025-04-16T15:09:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-152.991516
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_3487750282493286662839667
3487750282493286662839667525860693698247478341844433402635453197129640435184789071065978280462302308238014819703178379603192463801789312752890043826025151
2025-04-16T16:31:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-38.630016
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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_T1400_3_mp-1010136_elastic_B222_dist03_7_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
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