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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2025-04-16T21:28:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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2025-04-16T16:29:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
A
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2025-04-16T18:46:02
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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PO_3535824453300554956022227
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2025-04-16T15:44:09
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/0125/MD_9023465436536084198450125.json
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PO_3535964550274511214854863
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2025-04-16T17:47:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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2025-04-17T17:45:49
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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[ "Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_10_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_3527316555073832301590184
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2025-04-16T15:43:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-10.547393
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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_6_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_3543247449444472714181271
3543247449444472714181271486206583480006695193774062885635394209993872436766081208054486302689972916945927055710296997993667028228314693129271215461250107
2025-04-16T16:47:26
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-48.938389
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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_3_11" ]
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_3548858536591754292586491
3548858536591754292586491297701166120184054551029001124906486422465748534660935310885234194262026131463459166476185736619231083854203003978394690422381324
2025-04-16T16:56:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-55.394382
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Cu16
Cu
A
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PO_3547400144584988710726409
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2025-04-16T21:56:50
DS_dc3o40aou2le_0
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Cu16
Cu
A
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16
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1519/MD_5096852878689515016501519.json
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PO_3552116940963703706216629
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2025-04-16T20:32:45
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu48
Cu
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data/MD/1070/MD_1930707603777017050011070.json
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PO_3552648505607072099877286
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2025-04-16T21:13:40
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu
A
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PO_3556398704802515053099054
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2025-04-16T17:59:53
DS_dc3o40aou2le_0
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DFT-PBE
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Cu16
Cu
A
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16
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2025-04-16T18:01:58
DS_dc3o40aou2le_0
1
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DFT-PBE
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Cu32
Cu
A
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data/MD/8121/MD_1213582242930949697188121.json
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2025-04-16T15:18:29
DS_dc3o40aou2le_0
1
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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
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PO_3569875315379994044368096
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2025-04-16T22:03:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-48.51952
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
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16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_11_17" ]
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_4004674906581860611805444
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2025-04-16T21:23:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-111.501862
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Cu32
Cu
A
[ "Cu" ]
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[ 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
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[ "Cu_iter1_1_mp-989695_elastic_B222_dist03_8_1400_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
null
{"materials-project-id": "mp-989695", "temperature": 1400, "hash": "10018648818121589343070919044496990525049041816415104835127439479605504624717308398728551986330500782301626532310527208491503520633227115180461767179631896", "id": "MD_1001864881812158934307091"}
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PO_4004688652707174489119577
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2025-04-16T20:58:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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[ "Cu_iter1_1_mp-989695_elastic_B222_dist03_7_1400_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
null
{"materials-project-id": "mp-989695", "temperature": 1400, "hash": "10018648818121589343070919044496990525049041816415104835127439479605504624717308398728551986330500782301626532310527208491503520633227115180461767179631896", "id": "MD_1001864881812158934307091"}
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PO_3563220057885917017566196
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2025-04-16T19:00:55
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-55.360706
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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_1_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_3566090885397794754764862
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2025-04-16T21:27:46
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-118.448982
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Cu33
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
33
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_0_mp-30_interstitials_FCC2_db100_13" ]
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_3565777729034850647068977
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2025-04-16T16:03:51
DS_dc3o40aou2le_0
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2025-04-16T15:41:03
DS_dc3o40aou2le_0
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2025-04-16T21:51:46
DS_dc3o40aou2le_0
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2025-04-16T18:22:48
DS_dc3o40aou2le_0
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Cu48
Cu
A
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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_4026965183880647083570676
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2025-04-16T20:40:07
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-152.838135
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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_4022656080886107090270644
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2025-04-16T19:57:28
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-38.267498
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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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PO_4031895551239143888925654
4031895551239143888925654299655594986375226599778490504160379292497161978273875347142290608387202221595863373756424365628645243142735575442442914543935737
2025-04-16T21:52:07
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-35.570805
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5331/MD_7387864771096776423525331.json
null
{"materials-project-id": "mp-1010136", "temperature": 1400, "hash": "7387864771096776423525331969947173836370531439356705138547611955035833291778089119326798841006726160282031549599042637935840019616218618576748291532537088", "id": "MD_7387864771096776423525331"}
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PO_4032213055372561537945757
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2025-04-16T16:26:45
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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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_0_mp-30_elastic_B222_dist03_3_14" ]
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_4032617568775872767956873
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2025-04-16T17:26:47
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.515369
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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_1_12" ]
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_4011721818080177605552715
4011721818080177605552715006835643934324948119472617856714876521160999191364258060417892735806786891558391739027038320293557208758054522000228438139408601
2025-04-16T18:32:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
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PO_4028712200109154265041558
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2025-04-17T17:56:16
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-111.885742
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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_4009124222683779689489543
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2025-04-16T21:57:13
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-53.271431
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true
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CO_1500234015515915354611990
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_2_17" ]
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_4025863198967080473754485
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2025-04-16T15:44:32
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-47.516434
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Cu16
Cu
A
[ "Cu" ]
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16
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
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PO_4029064630171479404991863
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2025-04-16T20:04:30
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-55.733337
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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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[ "Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_4_19" ]
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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PO_4059823664972013807081140
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2025-04-16T18:14:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-107.427704
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
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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_4036884132182909144748196
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2025-04-16T18:49:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-112.436256
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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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2025-04-16T20:38:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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PO_4055996423570230566080239
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2025-04-16T16:29:44
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-23.155146
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Cu32
Cu
A
[ "Cu" ]
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32
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0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4077977078542644998837153
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2025-04-16T16:05:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-41.332687
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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_9_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_4076860826169863192056810
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2025-04-16T18:49:16
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.471416
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_1_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
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PO_4074011043249672544171466
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2025-04-16T20:04:36
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-42.759796
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null
1.764755
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
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PO_4084902984892986992156998
4084902984892986992156998284559212698938012473786449081438572999840227284456243378148565402622728343312746399341415743737288757683796159700821833000646386
2025-04-16T20:11:48
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-74.300125
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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_4084232659876040417433802
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2025-04-16T17:50:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-47.155201
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_5_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
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PO_4091112892899180554290498
409111289289918055429049882326629308825230107685103781493532761110224604946458396002389732027326829816228818973013765006503721305991758258151109505949591
2025-04-16T16:09:11
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-52.425411
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_4_mp-998890_elastic_B222_dist03_0_1400_2" ]
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"}
{"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_4075347125655546772380748
4075347125655546772380748476524325024583662477796756123447158319413624588651430536772629276005881568184075300806198256451088786355964893136287790947618888
2025-04-16T15:45:48
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-98.610977
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_5_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4082108134930032919122735
4082108134930032919122735103793042065808462836815379445649521319790312363153271342523236388571751144031072238596064338303594381148286306864186302839341742
2025-04-16T21:57:13
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.144272
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[ true, true, true ]
Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_2_2" ]
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_4078047420835920730734686
4078047420835920730734686695862954186480134084109606022486603840336904072665261126396496843722106318835510161803539563357393107127823007755415370588825410
2025-04-16T20:46:05
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-118.727058
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[ true, true, true ]
Cu33
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
33
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_0_mp-30_interstitials_FCC2_db100_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
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PO_4083156902956129318907541
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2025-04-16T20:52:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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PO_4103185482257817551570656
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2025-04-16T16:49:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.409058
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_4095821188784554595375672
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2025-04-16T16:23:10
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
1
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[ "Cu_iter0_T1400_1_mp-989695_elastic_B222_dist03_9_1" ]
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data/MD/8121/MD_1213582242930949697188121.json
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2025-04-17T18:16:17
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/0125/MD_9023465436536084198450125.json
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PO_4115258530560899035459265
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2025-04-16T21:29:37
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/5331/MD_7387864771096776423525331.json
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PO_4101258520523949028917529
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2025-04-16T21:44:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu33
Cu
A
[ "Cu" ]
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33
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PO_4112077848893137743291202
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2025-04-16T16:02:31
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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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1519/MD_5096852878689515016501519.json
null
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PO_4137851530247058242632119
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2025-04-16T16:52:33
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-31.8729
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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_4109921094227297884600730
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2025-04-16T16:49:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-52.500172
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Cu16
Cu
A
[ "Cu" ]
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16
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
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PO_4119711981748173204480510
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2025-04-16T16:46:19
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-91.33757
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_4_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
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PO_4121821815069723761956680
4121821815069723761956680431913787609617758070049642954516443756038744944841159236883880050695002883742319735106725071790355534446902432099782538390382173
2025-04-16T15:44:09
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-56.390556
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_1_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_4129138047335036584159243
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2025-04-17T18:06:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-84.369804
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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_0_mp-30_elastic_B222_dist03_7_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4130203335046251325901543
4130203335046251325901543835948012389969463843845468360361561622292522797728329642269380706665655753656604218032909394971870684458610019628239040736307204
2025-04-16T17:19:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
90.951706
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28.873815
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CO_1127875278511001776625170
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
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16
1
0
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[ "Cu_iter1_3_mp-1010136_elastic_B222_dist03_3_1400_5", "Cu_iter1_3_mp-1010136_elastic_B222_dist03_3_350_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2896/MD_7900197416090488123862896.json
null
{"materials-project-id": "mp-1010136", "temperature": 350, "hash": "7900197416090488123862896789117493423581871777419387864084423922449774980290747890188047965330050746826773533599991796916336997251872827143098361014527782", "id": "MD_7900197416090488123862896"}
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PO_4130380663556729522193507
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2025-04-16T17:14:08
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-54.5434
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Cu32
Cu
A
[ "Cu" ]
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32
1
0
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[ "Cu_iter0_T350_0_mp-30_elastic_B222_dist03_11_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4139259148871911558431967
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2025-04-16T20:58:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-47.450375
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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_9_7" ]
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_4139090403258774767473544
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2025-04-17T18:06:06
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-139.583832
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[ true, true, true ]
Cu48
Cu
A
[ "Cu" ]
[ 1 ]
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48
1
0
[ 0, 0, 0 ]
[ "Cu_iter2_6_mp-1120774_elastic_B222_dist03_5_1400_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0007/MD_4187850849357219619680007.json
null
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PO_4132055313228624894268654
413205531322862489426865423829175860177939366959144888602918798644247648923362262185397136113760356153892853440477303753225138658305984013915558117655605
2025-04-16T16:06:55
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-116.294151
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true
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null
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[ true, true, true ]
Cu33
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
33
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_0_mp-30_interstitials_FCC2_interTd_1" ]
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_4142440109654962333143622
4142440109654962333143622976641418086580638068725640686862592904272415333372718201102830233081957088602541580047054521586415800120197436448569111742001810
2025-04-16T21:09:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-46.937645
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true
null
null
null
null
null
12.900125
4.621881
null
CO_7700090339199918654060949
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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_3_12" ]
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_4141024890818050430993087
4141024890818050430993087218643744389202349907692437295108265858582191601300987362675214436083798605625586946222308870954956594562758239228800596896087933
2025-04-16T18:59:11
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-83.616722
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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_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0007/MD_4187850849357219619680007.json
null
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PO_4153218729609012436007572
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2025-04-16T16:07:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-52.058197
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Cu16
Cu
A
[ "Cu" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
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PO_4161450900135251980514528
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2025-04-16T16:33:27
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-55.703857
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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_2_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0125/MD_9023465436536084198450125.json
null
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PO_4156862923895151720843948
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2025-04-16T18:08:07
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-108.192505
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Cu33
Cu
A
[ "Cu" ]
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33
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
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2025-04-16T18:16:44
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-104.979332
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
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PO_4152057768354463562817993
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2025-04-16T16:44:56
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-112.379646
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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_4157348201397531747212406
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2025-04-16T17:31:19
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu32
Cu
A
[ "Cu" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7091/MD_1001864881812158934307091.json
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PO_4157875266736360785067581
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2025-04-16T17:39:34
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-35.42757
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Cu16
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
16
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9257/MD_8629312491804937715709257.json
null
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
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PO_4169239837947573878365585
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2025-04-16T17:27:48
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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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_4169246848599690910373587
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2025-04-16T17:59:02
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/2710/MD_9528764851809222476042710.json
null
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PO_4176877408221103333992773
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2025-04-16T20:04:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-35.886093
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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/5331/MD_7387864771096776423525331.json
null
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PO_4195762059943304347237654
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2025-04-16T17:54:22
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-52.895504
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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
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PO_4197605689879387353492238
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2025-04-16T21:38:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
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PO_4175994681969990281006178
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2025-04-16T15:44:34
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
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PO_4193696181555072511597839
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2025-04-16T15:09:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu16
Cu
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PO_4204010379070838156750958
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2025-04-16T17:31:19
DS_dc3o40aou2le_0
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VASP
DFT-PBE
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Cu16
Cu
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PO_4205184657742349456189490
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2025-04-16T17:54:22
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/0125/MD_9023465436536084198450125.json
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PO_4209003921653880438453538
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2025-04-16T17:07:04
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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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
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PO_4228397365657337150395628
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2025-04-16T17:32:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
33.484005
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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_6_17" ]
null
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data/MD/1936/MD_7876487181888821678431936.json
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PO_4233268825341531295896495
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2025-04-16T17:54:01
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_5_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_4241407042559700951624023
4241407042559700951624023077357707137244681343462912632974361234867676609740701970247504347473972759798410027110970011319636808779985417614632960996218384
2025-04-16T18:33:43
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-146.362808
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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_7_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_4250660495598322277876819
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2025-04-16T21:38:17
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-135.778275
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[ true, true, true ]
Cu48
Cu
A
[ "Cu" ]
[ 1 ]
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48
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_10_16" ]
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_4252225360550785429258744
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2025-04-16T17:49:42
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-113.322388
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null
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null
CO_4791378725903651064890802
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[ true, true, true ]
Cu33
Cu
A
[ "Cu" ]
[ 1 ]
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33
1
0
[ 0, 0, 0 ]
[ "Cu_iter1_0_mp-30_interstitials_FCC2_db111_1400_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6635/MD_8495636077538216939536635.json
null
{"materials-project-id": "mp-30", "temperature": 1400, "hash": "8495636077538216939536635379244474204165680900104957820640201532737276966007943778867825222405747515176057416471562302984749176270215765774074301963875404", "id": "MD_8495636077538216939536635"}
{"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_4212658432971662473843133
4212658432971662473843133595288896459081282741228741661015240450538662788438363460152760112638291260580619868947634753514303131725840832670630455239391098
2025-04-16T15:43:39
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
7.904389
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Cu32
Cu
A
[ "Cu" ]
[ 1 ]
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32
1
0
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[ "Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_11_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
null
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PO_4217995466065168985199934
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2025-04-16T22:03:29
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-51.509659
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CO_5437114602196731536804157
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[ true, true, true ]
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_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"}
{"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_4213046071510990818551970
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2025-04-16T18:52:56
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-90.486778
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4.955451
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CO_5022360812824680421687018
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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_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"}
{"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_4215239933043830417380579
4215239933043830417380579888569771888857953659791929887365539064223207466253501346605348515031888340383878294948390547069733817171786331090882889573293986
2025-04-16T16:26:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-52.544079
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Cu15
Cu
A
[ "Cu" ]
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15
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[ "Cu_iter1_3_mp-1010136_vacancies_Vac_0_1400_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5331/MD_7387864771096776423525331.json
null
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PO_4214669574868935864667188
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2025-04-16T21:52:07
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-155.255051
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Cu48
Cu
A
[ "Cu" ]
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48
1
0
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_2_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4221314586752947538726881
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2025-04-16T19:56:50
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-119.053421
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Cu33
Cu
A
[ "Cu" ]
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33
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[ "Cu_iter3_0_mp-30_interstitials_FCC2_interTd_350_7" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0342/MD_4457740524666660225640342.json
null
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PO_4219478928355038089268064
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2025-04-16T17:18:25
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-114.542511
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Cu32
Cu
A
[ "Cu" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2710/MD_9528764851809222476042710.json
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PO_4261460654556824103385089
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2025-04-17T18:26:41
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
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Cu48
Cu
A
[ "Cu" ]
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48
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[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_4_7" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1070/MD_1930707603777017050011070.json
null
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PO_4260856887817639484253289
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2025-04-16T16:30:52
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-105.527626
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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_2_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1936/MD_7876487181888821678431936.json
null
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PO_4265035748642181072843476
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2025-04-16T20:46:51
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-154.218307
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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_4255816268212071118656713
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2025-04-16T21:26:02
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-44.670265
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Cu48
Cu
A
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48
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0007/MD_4187850849357219619680007.json
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PO_4254722375733032432496943
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2025-04-16T17:38:31
DS_dc3o40aou2le_0
1
VASP
DFT-PBE
-139.063873
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[ true, true, true ]
Cu48
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
48
1
0
[ 0, 0, 0 ]
[ "Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_4_12" ]
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"}