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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2025-04-16T21:27:46
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu32
Cu
A
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data/MD/1936/MD_7876487181888821678431936.json
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2025-04-16T15:45:59
DS_dc3o40aou2le_0
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Cu31
Cu
A
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2025-04-16T20:16:40
DS_dc3o40aou2le_0
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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_4253659497531942092166729
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2025-04-16T18:18:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-105.614037
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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_4279231359034873218877644
4279231359034873218877644178531149822577578681184755221271526912469983268418085724009048695586943305840880969535313845795769435485664919649695652789299705
2025-04-16T18:33:21
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-48.888454
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
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16
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
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PO_4272474614987574860848861
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2025-04-16T17:10:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-54.176678
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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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PO_4278424747763331483710924
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2025-04-16T15:44:05
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-36.815895
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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[ "Cu_iter3_3_mp-1010136_elastic_B222_dist03_5_1400_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5331/MD_7387864771096776423525331.json
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{"materials-project-id": "mp-1010136", "temperature": 1400, "hash": "7387864771096776423525331969947173836370531439356705138547611955035833291778089119326798841006726160282031549599042637935840019616218618576748291532537088", "id": "MD_7387864771096776423525331"}
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PO_4275559625496272855874417
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2025-04-16T15:42:59
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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PO_4269163284333365723598431
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2025-04-16T21:43:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-108.105347
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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_4282029587114937413760879
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2025-04-16T21:23:51
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/0007/MD_4187850849357219619680007.json
null
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PO_4288626143337369032934574
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2025-04-16T20:09:21
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-38.545593
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Cu16
Cu
A
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16
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2896/MD_7900197416090488123862896.json
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2025-04-16T18:39:28
DS_dc3o40aou2le_0
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Cu32
Cu
A
[ "Cu" ]
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2025-04-16T18:27:12
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
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PO_4323727005025891587884740
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2025-04-16T21:37:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
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data/MD/9257/MD_8629312491804937715709257.json
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PO_4315551564853496204156596
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2025-04-16T21:13:01
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu16
Cu
A
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16
1
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null
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data/MD/9257/MD_8629312491804937715709257.json
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PO_4329835643466037200597489
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2025-04-16T16:01:29
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
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PO_4329660172851384809320911
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2025-04-16T16:23:19
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/7679/MD_2235029950651867963297679.json
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PO_4336938913833234754952113
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2025-04-16T17:45:47
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-23.356852
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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_6_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4335738993861112415606402
4335738993861112415606402763744805934171875769549387713336091629229470817531396822969977396913261040574186080339962820644771479239062718144384226162393477
2025-04-16T20:48:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-54.346939
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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_10_1400_4" ]
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_4332562920669139713797427
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2025-04-16T15:40:54
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-55.125107
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
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16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_1_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"}
{"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_4334614134508985630265399
4334614134508985630265399886959731119554135017499412618863369788113497969299114565847146848239180006070959453193132711333667098045315681487088080220310042
2025-04-16T17:56:02
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-61.101852
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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_2_350_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8613/MD_9303109585947760629038613.json
null
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PO_4347749317124171628533812
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2025-04-16T15:43:19
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-54.023369
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Cu15
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
15
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_4_mp-998890_vacancies_Vac_0_14" ]
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_4350004508583491385895405
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2025-04-16T18:04:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-155.078766
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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_0_15" ]
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_4355689426683291617233030
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2025-04-16T16:55:24
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-73.664383
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true
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[ true, true, true ]
Cu32
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
32
1
0
[ 0, 0, 0 ]
[ "Cu_iter3_1_mp-989695_elastic_B222_dist03_3_350_1" ]
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_4356864929873746155329794
4356864929873746155329794482733146268415117636816082437710954238857729175758715632611122937232021464151072604650170893009382207101604563153612263691346501
2025-04-16T16:07:26
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-57.148781
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true
null
null
null
null
null
1.708034
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CO_5483423308608594323882612
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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_1_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4370690485134519441319629
4370690485134519441319629023424837131808596154452272077045052887556683186200585078778327470153168881797458845038514630340179288353740250109750624117471705
2025-04-16T21:52:07
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-75.71888
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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_5_1400_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
null
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PO_4369461376217937951831143
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2025-04-16T20:48:21
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-83.03775
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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_1_350_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0342/MD_4457740524666660225640342.json
null
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PO_4365123495988294925080034
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2025-04-16T16:33:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-31.178583
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true
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CO_1828556791550845580547918
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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_11_4" ]
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_4377839675910935367556734
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2025-04-16T18:01:36
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-78.175659
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Cu32
Cu
A
[ "Cu" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
null
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PO_4406765396786236125505001
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2025-04-16T15:44:34
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.186989
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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_2_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_4430396609811423069456019
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2025-04-16T20:48:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.624447
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
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16
1
0
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[ "Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_1_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_4804398197167168611644498
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2025-04-16T21:23:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-37.967102
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Cu16
Cu
A
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16
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2896/MD_7900197416090488123862896.json
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PO_4810559833449897521851534
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2025-04-16T21:29:37
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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null
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data/MD/0125/MD_9023465436536084198450125.json
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PO_4810255829416597665286693
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2025-04-16T17:11:10
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/9257/MD_8629312491804937715709257.json
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PO_4408673696728153444386219
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2025-04-16T15:23:10
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
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PO_4408783197603353614711199
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2025-04-16T17:08:25
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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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4413318915466191592930190
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2025-04-17T18:37:27
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-154.779633
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Cu48
Cu
A
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48
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4414528304904294889427590
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2025-04-16T20:09:21
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_T350_1_mp-989695_elastic_B222_dist03_6_8" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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PO_4427468464609396050209666
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2025-04-16T21:44:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-93.742172
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Cu32
Cu
A
[ "Cu" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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PO_4425754221755233270208492
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2025-04-16T18:52:57
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-117.100922
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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_4425132150483778357854395
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2025-04-16T17:55:11
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-118.498871
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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_4420861936591313893581093
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2025-04-16T18:43:44
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-45.084072
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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_4_mp-998890_elastic_B222_dist03_9_13" ]
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_4419119337793929395509377
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2025-04-16T21:12:08
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.794418
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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_19" ]
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_4829932831645525857455980
4829932831645525857455980365793740803147663156144174395757445908778984660294677769087379366481026444522127688516142936447582956193012514001470373553946136
2025-04-16T18:22:53
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-36.439644
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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_3_mp-1010136_elastic_B222_dist03_5_1400_3" ]
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_4831981140525878813699595
483198114052587881369959553244042765251903699814301149502094146317342746964490086471137233586558721389316283208887634426799100467280402740054549940530659
2025-04-16T17:55:48
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-17.56859
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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_6_12" ]
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_4810647650717576828065253
4810647650717576828065253179916414104525816187102385504885877428168029198166426131090970403645560325115551192199795008006492445905301325511559139578599739
2025-04-16T21:43:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-100.730293
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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_4810244836004083722889133
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2025-04-16T15:44:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-33.316303
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
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16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_8_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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PO_4815054037852157351867102
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2025-04-16T17:06:23
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-116.227386
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Cu33
Cu
A
[ "Cu" ]
[ 1 ]
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33
1
0
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[ "Cu_iter0_T350_0_mp-30_interstitials_FCC2_interTd_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4834120844551704554904905
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2025-04-16T15:43:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-80.185638
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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_4837096494564339758622199
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2025-04-16T16:00:45
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-160.813995
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Cu48
Cu
A
[ "Cu" ]
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48
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4837981217793295859145563
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2025-04-16T21:43:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-42.703815
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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PO_4843391100816917019820031
4843391100816917019820031337568787450296013135675087037476719808777146831946990366369097744895787697931945948559517195519532767996433446813840777321940603
2025-04-16T15:44:12
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_4846516731533439403239194
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2025-04-16T20:58:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-93.60006
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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_4846835430947294067599817
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2025-04-16T18:24:08
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-162.368423
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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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2025-04-16T22:04:30
DS_dc3o40aou2le_0
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
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PO_4856207349327007985306326
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2025-04-16T17:47:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
136.83786
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Cu32
Cu
A
[ "Cu" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/8613/MD_9303109585947760629038613.json
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2025-04-16T21:23:51
DS_dc3o40aou2le_0
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/1936/MD_7876487181888821678431936.json
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PO_4853550849783726570635872
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2025-04-16T20:41:36
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-117.015671
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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/1936/MD_7876487181888821678431936.json
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PO_4866492981596173242607278
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2025-04-16T21:44:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-36.11993
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Cu16
Cu
A
[ "Cu" ]
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16
1
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_4882938287179328206109245
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2025-04-16T16:31:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-117.329559
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Cu32
Cu
A
[ "Cu" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/8613/MD_9303109585947760629038613.json
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PO_4877441903804002767618266
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2025-04-16T18:56:45
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-141.651474
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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_3_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4884819223407669133089696
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2025-04-17T18:06:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-152.30603
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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_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4898772310212250754534153
4898772310212250754534153578776450296941635951774584289720893585567772179720444163987835673812804813438776848921621998011955908948777259806798026604076820
2025-04-16T20:35:09
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-42.040794
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
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16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_6_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_4911095728687537212521186
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2025-04-16T21:21:56
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-112.130341
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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_6_1400_8" ]
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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