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

Dataset card Data Studio Files
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2025-04-16T18:24:27
DS_z90lfjg88fzo_0
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2025-04-16T21:27:46
DS_z90lfjg88fzo_0
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2025-04-16T18:25:21
DS_z90lfjg88fzo_0
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2025-04-16T21:28:46
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PO_1001054220654056853891541
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2025-04-16T21:14:40
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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PO_1001383683323311327132375
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2025-04-16T16:51:12
DS_z90lfjg88fzo_0
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PO_1001594871306183686271979
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2025-04-16T20:44:11
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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Sb48
Sb
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0984/MD_1175204308310345149590984.json
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PO_1001736571214758721561199
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2025-04-16T20:26:39
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-65.045982
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Sb17
Sb
A
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17
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2054/MD_8723377259784243212242054.json
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PO_1002253097936015774450249
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2025-04-16T16:23:19
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-93.422974
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Sb32
Sb
A
[ "Sb" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0647/MD_3072275598411872336810647.json
null
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PO_1002278139073236026766739
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2025-04-16T21:57:13
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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data/MD/9184/MD_5600237606314913062759184.json
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PO_1002396695008548973170311
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2025-04-16T21:38:17
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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data/MD/7363/MD_5459493309020573908757363.json
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PO_1002326293615457934921828
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2025-04-16T16:04:40
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-26.952953
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7380/MD_1531921544206064124007380.json
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PO_1002379394853308842328004
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2025-04-16T18:29:47
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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Sb
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0984/MD_1175204308310345149590984.json
null
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PO_1002414957751945348092748
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2025-04-16T16:08:59
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-97.554848
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Sb32
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A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1784/MD_6196355602623336221701784.json
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PO_1002547110010116203039351
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2025-04-16T15:45:10
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-62.637093
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data/MD/7690/MD_1226566192249423389047690.json
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2025-04-16T15:45:03
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
20.300671
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PO_1003066896486928184203152
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2025-04-16T21:21:56
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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PO_1003287455153296813879939
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2025-04-16T16:26:20
DS_z90lfjg88fzo_0
1
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DFT-PBE
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data/MD/0647/MD_3072275598411872336810647.json
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2025-04-17T17:35:57
DS_z90lfjg88fzo_0
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PO_4918512170153274735901645
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2025-04-16T21:56:50
DS_z90lfjg88fzo_0
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DFT-PBE
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2025-04-16T18:56:42
DS_z90lfjg88fzo_0
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DFT-PBE
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2025-04-16T18:55:36
DS_z90lfjg88fzo_0
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PO_4906974533878909506551167
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2025-04-16T17:13:54
DS_z90lfjg88fzo_0
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PO_4906710450848374118579967
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2025-04-16T18:36:30
DS_z90lfjg88fzo_0
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DFT-PBE
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PO_4913284000948681253070839
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2025-04-17T17:45:49
DS_z90lfjg88fzo_0
1
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DFT-PBE
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PO_4933240492639114211059539
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2025-04-16T21:28:46
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-4.090614
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2025-04-16T16:34:13
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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PO_4931318433164641141222454
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2025-04-16T21:52:07
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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2025-04-16T21:22:40
DS_z90lfjg88fzo_0
1
VASP
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2025-04-16T17:15:37
DS_z90lfjg88fzo_0
1
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DFT-PBE
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PO_4922214622143388684407306
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2025-04-16T17:52:39
DS_z90lfjg88fzo_0
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PO_4922589416991144457080421
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2025-04-16T21:09:01
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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2025-04-16T20:18:09
DS_z90lfjg88fzo_0
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2025-04-16T18:23:00
DS_z90lfjg88fzo_0
1
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2025-04-16T16:56:11
DS_z90lfjg88fzo_0
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2025-04-16T16:52:26
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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data/MD/0984/MD_1175204308310345149590984.json
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2025-04-16T20:11:56
DS_z90lfjg88fzo_0
1
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7690/MD_1226566192249423389047690.json
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2025-04-16T21:12:08
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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PO_1004294748350547599635294
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2025-04-16T16:05:18
DS_z90lfjg88fzo_0
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2025-04-16T22:04:30
DS_z90lfjg88fzo_0
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PO_1004717128014668568417018
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2025-04-16T21:51:46
DS_z90lfjg88fzo_0
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2025-04-16T20:22:27
DS_z90lfjg88fzo_0
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PO_1005957285046551150498187
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2025-04-16T16:55:27
DS_z90lfjg88fzo_0
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2025-04-16T18:47:29
DS_z90lfjg88fzo_0
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2025-04-16T17:54:22
DS_z90lfjg88fzo_0
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2025-04-16T18:43:44
DS_z90lfjg88fzo_0
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2025-04-16T18:07:18
DS_z90lfjg88fzo_0
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2025-04-16T19:01:02
DS_z90lfjg88fzo_0
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2025-04-16T17:35:49
DS_z90lfjg88fzo_0
1
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PO_4943112925309189909601034
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2025-04-16T21:43:25
DS_z90lfjg88fzo_0
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2025-04-16T16:20:57
DS_z90lfjg88fzo_0
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2025-04-16T17:11:24
DS_z90lfjg88fzo_0
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DFT-PBE
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Sb17
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A
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0773/MD_6774213934135675701540773.json
null
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
{"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_4965534989990469567575410
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2025-04-16T19:00:55
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-30.801399
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[ true, true, true ]
Sb8
Sb
A
[ "Sb" ]
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8
1
0
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[ "Sb_iter1_2_mp-133_elastic_B222_dist03_0_232_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6872/MD_9890234894463978372076872.json
null
{"materials-project-id": "mp-133", "temperature": 232, "hash": "9890234894463978372076872985965940430664548332898370771677914748458157419005037571221696658115707970098169119329892436141011636208320548251984290042426968", "id": "MD_9890234894463978372076872"}
{"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_4949837561697320170589863
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2025-04-16T16:26:41
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-24.858295
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true
null
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Sb8
Sb
A
[ "Sb" ]
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8
1
0
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[ "Sb_iter0_T930_2_mp-133_elastic_B222_dist03_7_5", "Sb_iter0_T930_2_mp-133_elastic_B222_dist03_9_18", "Sb_iter0_T930_2_mp-133_elastic_B222_dist03_11_13", "Sb_iter0_T930_2_mp-133_elastic_B222_dist03_5_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7380/MD_1531921544206064124007380.json
null
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PO_4949686906725039394191518
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2025-04-16T15:44:28
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-43.045189
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null
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[ true, true, true ]
Sb16
Sb
A
[ "Sb" ]
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16
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2054/MD_8723377259784243212242054.json
null
{"materials-project-id": "mp-7761", "temperature": 930, "hash": "8723377259784243212242054042116065963014409356276178874651275375318864690057185819165897028798181765122619049244485213327435160176187077289461982773018347", "id": "MD_8723377259784243212242054"}
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PO_4964094875655969408583721
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2025-04-16T17:50:51
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-61.253632
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Sb48
Sb
A
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48
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[ "Sb_iter0_T232_0_mp-104_elastic_B222_dist03_8_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0984/MD_1175204308310345149590984.json
null
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
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PO_4961230882047268462081486
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2025-04-16T21:13:01
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-40.320717
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true
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20.719404
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[ true, true, true ]
Sb16
Sb
A
[ "Sb" ]
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16
1
0
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[ "Sb_iter0_T930_6_mp-7761_elastic_B222_dist03_11_2", "Sb_iter0_T930_6_mp-7761_elastic_B222_dist03_7_19", "Sb_iter0_T930_6_mp-7761_elastic_B222_dist03_9_2", "Sb_iter0_T930_6_mp-7761_elastic_B222_dist03_5_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0201/MD_2164565307674838913500201.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4972139921950498876813946
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2025-04-16T20:53:37
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-32.183369
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[ true, true, true ]
Sb8
Sb
A
[ "Sb" ]
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8
1
0
[ 0, 0, 0 ]
[ "Sb_iter1_2_mp-133_elastic_B222_dist03_11_232_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6872/MD_9890234894463978372076872.json
null
{"materials-project-id": "mp-133", "temperature": 232, "hash": "9890234894463978372076872985965940430664548332898370771677914748458157419005037571221696658115707970098169119329892436141011636208320548251984290042426968", "id": "MD_9890234894463978372076872"}
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PO_4971232540044869503795111
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2025-04-16T20:03:00
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2054/MD_8723377259784243212242054.json
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PO_1008253166583731912578446
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2025-04-16T20:14:53
DS_z90lfjg88fzo_0
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DFT-PBE
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data/MD/7380/MD_1531921544206064124007380.json
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PO_1008443227884930308508589
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2025-04-16T18:09:37
DS_z90lfjg88fzo_0
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VASP
DFT-PBE
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2025-04-16T18:36:02
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/8258/MD_1271418612909851697008258.json
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PO_1008720788614411543961139
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2025-04-16T18:42:12
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-60.296619
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data/MD/9184/MD_5600237606314913062759184.json
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PO_1008813713529393817670060
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2025-04-16T17:18:18
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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data/MD/0773/MD_6774213934135675701540773.json
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PO_1006619502452862888378294
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2025-04-16T20:56:38
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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PO_1006629122501608322246506
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2025-04-16T18:26:59
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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2025-04-16T18:52:09
DS_z90lfjg88fzo_0
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2025-04-16T16:03:51
DS_z90lfjg88fzo_0
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2025-04-16T16:43:28
DS_z90lfjg88fzo_0
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data/MD/0984/MD_1175204308310345149590984.json
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PO_1007257588420930396892072
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2025-04-16T21:51:46
DS_z90lfjg88fzo_0
1
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DFT-PBE
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data/MD/2054/MD_8723377259784243212242054.json
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PO_1009182486790307610717742
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2025-04-16T16:23:19
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-181.143417
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A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7363/MD_5459493309020573908757363.json
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PO_1009863788878150096896064
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2025-04-16T16:09:54
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-179.828339
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Sb48
Sb
A
[ "Sb" ]
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48
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[ "Sb_iter1_0_mp-104_elastic_B222_dist03_6_930_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7363/MD_5459493309020573908757363.json
null
{"materials-project-id": "mp-104", "temperature": 930, "hash": "5459493309020573908757363024151232915846792518463974584736785530600164556641784870382307999950363207989293029497174920798863226703325346411130155026644986", "id": "MD_5459493309020573908757363"}
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PO_1007603488792976411034995
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2025-04-16T18:16:02
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-150.876801
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Sb48
Sb
A
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48
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0984/MD_1175204308310345149590984.json
null
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
{"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_1007819034452703563625462
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2025-04-16T19:57:50
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-191.682999
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Sb47
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A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0984/MD_1175204308310345149590984.json
null
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PO_1007974018166175331603696
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2025-04-16T17:21:11
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-64.988495
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Sb17
Sb
A
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17
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2054/MD_8723377259784243212242054.json
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PO_4995660134328867435097496
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2025-04-16T16:23:01
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-3.899527
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0201/MD_2164565307674838913500201.json
null
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PO_4996958889512008756294939
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2025-04-16T20:30:11
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-60.964279
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2025-04-16T21:37:17
DS_z90lfjg88fzo_0
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2025-04-16T15:42:59
DS_z90lfjg88fzo_0
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2025-04-16T17:32:02
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1784/MD_6196355602623336221701784.json
null
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PO_4999706034055444522269523
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2025-04-16T17:09:42
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-47.757851
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Sb16
Sb
A
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7690/MD_1226566192249423389047690.json
null
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PO_4976604804042168153308867
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2025-04-16T18:43:29
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-192.15976
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A
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0984/MD_1175204308310345149590984.json
null
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
{"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_4983896049483704777841081
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2025-04-16T16:01:25
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-118.973557
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/8258/MD_1271418612909851697008258.json
null
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2025-04-16T19:05:56
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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Sb8
Sb
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8
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6872/MD_9890234894463978372076872.json
null
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PO_4989128541001443274514233
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2025-04-16T20:26:39
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-189.803055
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Sb48
Sb
A
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data/MD/8121/MD_1213582242930949697188121.json
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2025-04-16T20:58:52
DS_z90lfjg88fzo_0
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2025-04-16T21:12:08
DS_z90lfjg88fzo_0
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2025-04-16T16:25:12
DS_z90lfjg88fzo_0
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2025-04-16T18:33:20
DS_z90lfjg88fzo_0
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data/MD/0201/MD_2164565307674838913500201.json
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PO_4993363847650651340087042
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2025-04-16T21:09:01
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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data/MD/7380/MD_1531921544206064124007380.json
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PO_4999368808701543514577603
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2025-04-16T21:31:28
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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data/MD/8190/MD_1069713809891562784388190.json
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PO_4435003265325060413961539
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2025-04-16T17:10:51
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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Sb32
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A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0647/MD_3072275598411872336810647.json
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PO_4436253229742957362070298
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2025-04-16T21:12:08
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-117.149185
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Sb31
Sb
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/0647/MD_3072275598411872336810647.json
null
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PO_4441649785389824887227645
444164978538982488722764568624050676481573492625131477096799998033087416232423939327982526934154323357724221362782271680038099964243034197892414999481358
2025-04-16T18:25:21
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-178.02829
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Sb48
Sb
A
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48
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0984/MD_1175204308310345149590984.json
null
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PO_1010985775898808923307870
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2025-04-16T20:38:41
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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Sb32
Sb
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32
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[ "Sb_iter0_T930_11_mp-10630_elastic_B222_dist03_7_6", "Sb_iter0_T930_11_mp-10630_elastic_B222_dist03_11_0", "Sb_iter0_T930_11_mp-10630_elastic_B222_dist03_5_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8258/MD_1271418612909851697008258.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1011020444128839138031071
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2025-04-16T18:36:58
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-26.750278
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Sb8
Sb
A
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8
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[ "Sb_iter0_T930_2_mp-133_elastic_B222_dist03_7_9", "Sb_iter0_T930_2_mp-133_elastic_B222_dist03_9_4", "Sb_iter0_T930_2_mp-133_elastic_B222_dist03_11_19", "Sb_iter0_T930_2_mp-133_elastic_B222_dist03_5_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7380/MD_1531921544206064124007380.json
null
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
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PO_1011153045121510878391774
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2025-04-16T15:45:48
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-7.641778
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Sb2
Sb
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2
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/9184/MD_5600237606314913062759184.json
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PO_1012429402025476739019303
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2025-04-16T20:52:01
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
-58.44495
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Sb16
Sb
A
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7690/MD_1226566192249423389047690.json
null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_1012500413852825857867923
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2025-04-16T16:08:33
DS_z90lfjg88fzo_0
1
VASP
DFT-PBE
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2025-04-16T17:18:18
DS_z90lfjg88fzo_0
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VASP
DFT-PBE
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