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

Dataset card Data Studio Files
xet
Community
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2025-04-16T17:18:18
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd33
Pd
A
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null
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2025-04-16T19:03:57
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd32
Pd
A
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PO_4726774286435371196190988
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2025-04-17T18:06:06
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-274.809662
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_8_2100_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
{"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"}
{"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_4716310613060138910549914
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2025-04-16T17:11:08
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-33.080853
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null
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[ true, true, true ]
Pd8
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46 ]
8
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_dist03_0_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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_4708100577795001052306367
4708100577795001052306367403549050781373639041460681905585126476482912191209086272311712592305581506951894097965412083591332316053171728308868718698082505
2025-04-16T16:47:21
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-178.713821
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Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
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[ "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_3_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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_4695166518373459393048547
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2025-04-16T21:44:51
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
161.619492
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Pd64
Pd
A
[ "Pd" ]
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64
1
0
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[ "Pd_iter0_Pd_iter0_T525_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_3_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4695509475001904734997451
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2025-04-16T17:58:31
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-160.254349
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Pd32
Pd
A
[ "Pd" ]
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32
1
0
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[ "Pd_iter1_Pd_0_mp-2_elastic_B222_dist03_11_525_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4932/MD_8623581532269720749474932.json
null
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PO_4708624541178056791407051
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2025-04-16T15:18:29
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-157.301422
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Pd32
Pd
A
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0005/MD_3224333442521978667250005.json
null
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2025-04-16T20:58:52
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd32
Pd
A
[ "Pd" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2881/MD_1171791136443664841782881.json
null
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PO_1022367927898576750547467
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2025-04-16T15:43:44
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-104.822609
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Pd32
Pd
A
[ "Pd" ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
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PO_1022781335971545351043084
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2025-04-16T16:02:27
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-286.938293
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
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[ "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_7_7", "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_7_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1023277338513082386741146
1023277338513082386741146256246372983893167158080286338686407202468650615467617382284530109938933666070874584527059597554195294559597208231978757932916168
2025-04-16T17:44:01
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-158.851059
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[ true, true, true ]
Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter2_Pd_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_11_525_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_1065748779151649990126738
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2025-04-16T21:27:46
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-231.593552
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Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
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[ "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_3_525_7", "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_3_2100_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_1065194768389520012091415
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2025-04-16T21:12:08
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-257.858704
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Pd64
Pd
A
[ "Pd" ]
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64
1
0
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[ "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_9_525_3", "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_9_2100_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_1065207035131720282410390
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2025-04-16T21:57:13
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-159.866776
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Pd32
Pd
A
[ "Pd" ]
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32
1
0
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[ "Pd_iter1_Pd_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_8_525_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_1065477410057429891301326
10654774100574298913013261751041962999287797856823413881535244390255048962751960500049839098023095839677295979083697481458193618042274771556647509019664830
2025-04-16T18:25:21
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-155.16391
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[ true, true, true ]
Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_0_mp-2_elastic_B222_dist03_11_2100_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6657/MD_1230274224906835886776657.json
null
{"materials-project-id": "mp-2", "temperature": 2100, "hash": "12302742249068358867766577539024291395767582302523952475815447343846140000053222063854725359262256273907218665191021942570888320256245613213039806046557174", "id": "MD_1230274224906835886776657"}
{"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_1065914408455323736216799
10659144084553237362167992966066362539645136877167369819896522318643760216629337915061528957958624622926062856053077820065690198167958572253209495689483957
2025-04-17T17:35:57
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-261.279205
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true
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null
null
null
null
6.840956
3.650426
null
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_5_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"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_1023068964348158650109130
10230689643481586501091307484084244025674244906429623132348020927740341136467658328751805171166297147026035343301347289421003847827840293115734495570659705
2025-04-16T17:44:41
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-280.044983
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Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_6_2100_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
{"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"}
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PO_1023000687741317428089533
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2025-04-16T20:03:53
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-70.423813
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Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_1_mp-1186427_elastic_B222_dist03_8_525_3", "Pd_iter1_Pd_1_mp-1186427_elastic_B222_dist03_8_2100_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0005/MD_3224333442521978667250005.json
null
{"materials-project-id": "mp-1186427", "temperature": 2100, "hash": "322433344252197866725000551359841806373382370734125556231304856062025805691670927102606995421399786842763202949838478978090936840056530033588901916609587", "id": "MD_3224333442521978667250005"}
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PO_1023318331064997321844549
10233183310649973218445490638935185352811112107377653909464767966374228985679728644691508729883353782268027232837472955484233595400942071459479840726361838
2025-04-16T17:08:55
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-258.338531
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Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
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[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_10_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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_4739302716573633560026569
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2025-04-16T17:30:41
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-257.68515
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Pd64
Pd
A
[ "Pd" ]
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64
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[ "Pd_iter0_Pd_iter0_T525_4_diamond_elastic_B222_dist03_8_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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2025-04-16T19:57:46
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
115.29847
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Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
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[ "Pd_iter1_Pd_0_mp-2_elastic_B222_dist03_3_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2881/MD_1171791136443664841782881.json
null
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PO_4735494069136311798404756
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2025-04-16T15:23:12
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-150.699509
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Pd32
Pd
A
[ "Pd" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4748984976746081029550481
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2025-04-16T17:39:34
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-106.732986
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Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_4737291284666954045417575
4737291284666954045417575859272016778286877781174453924064287312820731848807692237919872796963986815142668277170314066644047259135373628852990658271368967
2025-04-16T18:01:36
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
21.78577
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Pd32
Pd
A
[ "Pd" ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4737636011565147374410945
4737636011565147374410945709079221248522094727182455073138766581951160165626235804176185831816387022337967418065131043076086671216676363067308116511496546
2025-04-16T18:10:42
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-295.852692
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T525_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_4_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4730071886090674262064742
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2025-04-16T18:47:56
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-157.736847
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[ true, true, true ]
Pd31
Pd
A
[ "Pd" ]
[ 1 ]
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31
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_1_mp-1186427_vacancies_Vac_0_525_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4937/MD_8649137601690553188904937.json
null
{"materials-project-id": "mp-1186427", "temperature": 525, "hash": "86491376016905531889049377856711446151377488603576235683734949374335882608862397586714856731867252777532931525409603449043492252096095058203229534353076", "id": "MD_8649137601690553188904937"}
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PO_4732351135224601950446583
473235113522460195044658323424566016979854788114192260845145681594330447945230955940484744902342393498659002462653677806450431953857412180319065042294358
2025-04-16T19:06:05
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
65.081177
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[ true, true, true ]
Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T525_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_1_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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_4736833553269248909502227
473683355326924890950222750924813904273557072138561884887158858471115578421239216910006991321798635020639455003240046759715257751343247022124615435328216
2025-04-16T21:13:01
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-259.426819
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null
null
2.12142
0.76052
null
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T525_4_diamond_elastic_B222_dist03_11_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"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_4775480052488688198062274
4775480052488688198062274508806436313052014698587436879299768357528261113434800127963001284278631706864451421853210459200223491444266686557925377001006879
2025-04-16T18:49:27
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-153.799301
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Pd32
Pd
A
[ "Pd" ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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2025-04-16T18:47:30
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-151.091476
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Pd32
Pd
A
[ "Pd" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4937/MD_8649137601690553188904937.json
null
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PO_4780014117649683252835367
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2025-04-16T17:31:41
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-155.352234
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Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_6_2100_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_1023811694452540383871223
1023811694452540383871223991782107992132458107948296724609422713001392568570883954844737807598918640315766194560971214556834004352049903813475201399398214
2025-04-16T18:09:37
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-299.953827
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_0_525_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
{"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"}
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PO_1023787482443854256416378
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2025-04-16T21:37:17
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-110.904884
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Pd32
Pd
A
[ "Pd" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6657/MD_1230274224906835886776657.json
null
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PO_1066635984587316918701872
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2025-04-16T21:12:08
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-157.862411
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Pd32
Pd
A
[ "Pd" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_1067527148700458405034204
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2025-04-17T18:48:22
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-155.256073
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Pd32
Pd
A
[ "Pd" ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_1067861868641556622870383
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2025-04-16T17:32:26
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-158.398178
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Pd31
Pd
A
[ "Pd" ]
[ 1 ]
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31
1
0
[ 0, 0, 0 ]
[ "Pd_iter2_Pd_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_vacancies_Vac_0_525_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_4759891379833991666903952
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2025-04-16T18:53:17
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-142.300247
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Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_2100_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_4763015832312624356611477
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2025-04-16T21:14:40
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
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PO_4766938491028156576462895
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2025-04-16T16:43:24
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_6_525_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
{"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"}
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PO_4791165722261909943845075
479116572226190994384507535709587902844710902831668783563939921797883189311277649637981631513987538017037772694968777231791416472206021441649844410566548
2025-04-16T16:20:59
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-291.849274
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true
null
null
null
null
null
2.678913
1.387754
null
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_10_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"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_4791065169786189474275877
4791065169786189474275877209686245950584485707028391745294101028626921920594544921435827194033199012979283238097075716034113332558430718719807707980434749
2025-04-16T22:03:29
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-289.672058
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Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
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[ "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_9_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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"}
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2025-04-16T20:31:48
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-242.362167
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_0_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4774315116849318013628492
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2025-04-16T20:29:44
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-241.534668
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true
null
null
null
null
null
3.179791
1.308587
null
CO_6107389952420038235944055
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_4_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"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_4770431241557247813915287
4770431241557247813915287850085569598961236442821549218991849563568934255486484520529658000254832602621213803850879441783380602361818354622281029648462261
2025-04-16T17:15:37
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-153.313812
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true
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8.057277
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[ true, true, true ]
Pd32
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_8_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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_4798731557585675148370677
4798731557585675148370677866654625786786834000723328171913663465371797655345604753386987121825932690873136347806060914220793184979470326373045415600384751
2025-04-16T16:08:33
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
162.129913
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true
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null
25.733733
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T525_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_1_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"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_4521120239569924211132978
4521120239569924211132978404163329281559048663113782353131665392795885768261804731140107431453391395339936214204825452493760014807310503000336920118233304
2025-04-16T15:43:52
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-269.198334
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_0_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1025215611948726801129213
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2025-04-16T21:27:46
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-92.720734
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[ true, true, true ]
Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter2_Pd_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_3_525_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
{"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"}
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PO_1070031969144930386325127
10700319691449303863251274874143878311082556228199375446015316445344413887149739344709068223540320891102569990643839356589621841369932667758419123316635923
2025-04-17T18:16:17
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-153.27121
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[ true, true, true ]
Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_0_mp-2_elastic_B222_dist03_2_525_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4932/MD_8623581532269720749474932.json
null
{"materials-project-id": "mp-2", "temperature": 525, "hash": "8623581532269720749474932248814219480817983631465390212231788928783748132331297012952715672524690733275178775082492596448349753010273244409074808561439220", "id": "MD_8623581532269720749474932"}
{"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_1070049825060751866445322
10700498250607518664453222258153886110222320586667802219231016837061506704143707747214348121278901936887092097952646637484222769950281343024435542484027071
2025-04-16T17:24:20
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-267.697266
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T525_4_diamond_elastic_B222_dist03_1_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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_1025794540816547949947306
10257945408165479499473065204644454258172706189936304976800083335495952494798877431201961490993927480940483477396501682824208798918293811419663561176945960
2025-04-16T16:08:40
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-146.926636
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Pd32
Pd
A
[ "Pd" ]
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32
1
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1071688997849108883533140
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2025-04-16T21:14:40
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd32
Pd
A
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32
1
0
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6657/MD_1230274224906835886776657.json
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PO_1069305756035618247907354
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2025-04-16T20:03:41
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-158.533966
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[ true, true, true ]
Pd31
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
31
1
0
[ 0, 0, 0 ]
[ "Pd_iter2_Pd_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_vacancies_Vac_0_525_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
{"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"}
{"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_1068233382263737562089413
10682333822637375620894133912398269731079712503792568499663382627623648031704679731578952773690759433324211261834680970498693285403615084897090344792183879
2025-04-16T16:05:31
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-299.952179
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true
null
null
null
null
null
2.014353
0.777194
null
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
64
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_6_525_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
{"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"}
{"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_1069643939663168335363890
10696439396631683353638902932458669180527596024427169352532942551086935862535384251074909892482672335507506851978060165705519591888954094929186962443614884
2025-04-16T17:12:08
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-324.215027
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_1_525_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.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_4796632436053331890399897
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2025-04-16T16:07:38
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-37.223953
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true
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null
1.328065
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[ true, true, true ]
Pd8
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46 ]
8
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_dist03_9_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4799225581233267783254434
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2025-04-16T18:57:59
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-244.358551
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Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_0_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4515677002583883920761604
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2025-04-16T15:44:43
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-155.098236
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Pd32
Pd
A
[ "Pd" ]
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32
1
0
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[ "Pd_iter0_Pd_iter0_T525_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_4_4", "Pd_iter0_Pd_iter0_T525_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_4_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4503434461953447015128545
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2025-04-16T18:03:13
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-150.301376
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Pd32
Pd
A
[ "Pd" ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4503776552048530396050929
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2025-04-16T21:43:25
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
59.311066
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Pd64
Pd
A
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64
1
0
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[ "Pd_iter0_Pd_iter0_T525_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_1_0" ]
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2025-04-16T18:16:44
DS_g0sb0h7usqw7_0
1
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Pd32
Pd
A
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data/MD/6657/MD_1230274224906835886776657.json
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PO_4955542377693275963799494
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2025-04-16T16:05:52
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd64
Pd
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64
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[ "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_1_2100_6" ]
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2025-04-16T21:22:14
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd32
Pd
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_4510847800342515817884443
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2025-04-17T17:45:49
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-244.592209
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Pd64
Pd
A
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64
1
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[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_2_4" ]
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2025-04-16T21:43:16
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd32
Pd
A
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data/MD/8639/MD_7739915350941659843248639.json
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PO_1071164051653692607298498
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2025-04-16T16:46:17
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd64
Pd
A
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64
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[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_3_5" ]
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1070513485869912668327583
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2025-04-17T17:45:49
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
83.600403
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Pd32
Pd
A
[ "Pd" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1026179454652103729559765
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2025-04-16T17:12:24
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-298.310425
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
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64
1
0
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[ "Pd_iter1_Pd_4_diamond_elastic_B222_dist03_2_525_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_1026518629831354172196573
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2025-04-16T18:31:36
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-259.560089
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Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
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[ "Pd_iter0_Pd_iter0_T525_4_diamond_elastic_B222_dist03_10_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_5014120713228680620650045
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2025-04-16T16:33:06
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-269.123901
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Pd64
Pd
A
[ "Pd" ]
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64
1
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[ "Pd_iter0_Pd_iter0_T525_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_0_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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2025-04-16T18:57:08
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-110.591621
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Pd32
Pd
A
[ "Pd" ]
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32
1
0
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[ "Pd_iter2_Pd_0_mp-2_elastic_B222_dist03_1_2100_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6657/MD_1230274224906835886776657.json
null
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PO_5008740643271108970276267
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2025-04-16T18:46:47
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-116.171478
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Pd32
Pd
A
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32
1
0
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[ "Pd_iter2_Pd_0_mp-2_elastic_B222_dist03_3_525_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4932/MD_8623581532269720749474932.json
null
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PO_5008725089333202831997875
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2025-04-16T21:56:50
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-257.898987
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Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
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[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_9_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_5015382417759067016890813
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2025-04-16T20:41:36
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-259.546265
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T525_4_diamond_elastic_B222_dist03_6_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_5015208145038897090058717
501520814503889709005871744430903979282699180290847963552017602239442167838568112870072557668840583743701917385392215888475908496031910543839772991622523
2025-04-16T18:01:36
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-231.593765
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true
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8.129901
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T525_4_diamond_elastic_B222_dist03_5_11", "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_5_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"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_5015041580871499882885748
5015041580871499882885748687221617285697380199205775483388682186115223433255659504078774963555450283883897060702686311311365232242324028914247826274062078
2025-04-16T21:52:07
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-149.21669
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[ true, true, true ]
Pd32
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_10_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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_5012633811720208581733544
5012633811720208581733544767813698968386070821069817869892970958237985068381120366921124650391233132642344189677019539872266708889877071160029290590561707
2025-04-16T16:54:34
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-308.312744
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_1_2100_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
{"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"}
{"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_5024202992455700608882972
5024202992455700608882972698038942348399751350323125097514939138077704134637285495154518047260249714851489148078571625659744682362543848948475126651874961
2025-04-16T17:32:02
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-160.051666
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Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T525_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_8_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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_5025445375553879008997233
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2025-04-16T16:06:55
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-34.002632
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true
null
null
null
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null
0.286576
0.231206
null
CO_1192466809928694686796503
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[ true, true, true ]
Pd8
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46 ]
8
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_dist03_2_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.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_5025297657519880425823895
502529765751988042582389532540960410207691750894204169845381237598612956495244915628663558519694258441257178922803422824512676624243739100567341156140857
2025-04-17T18:06:06
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-138.603149
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true
null
null
null
null
null
30.164397
3.70743
null
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[ true, true, true ]
Pd33
Pd
A
[ "Pd" ]
[ 1 ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
33
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_0_mp-2_interstitials_FCC2_interTd_4", "Pd_iter1_Pd_0_mp-2_interstitials_FCC2_interTd_525_4", "Pd_iter1_Pd_0_mp-2_interstitials_FCC2_interTd_2100_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6657/MD_1230274224906835886776657.json
null
{"materials-project-id": "mp-2", "temperature": 2100, "hash": "12302742249068358867766577539024291395767582302523952475815447343846140000053222063854725359262256273907218665191021942570888320256245613213039806046557174", "id": "MD_1230274224906835886776657"}
{"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_1027155196016939090184190
10271551960169390901841908455484013097922619655208583232690091708808570695887861222628733309895894623053671679532513859728082729948746768194675997629794368
2025-04-16T21:28:46
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-104.590797
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Pd32
Pd
A
[ "Pd" ]
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32
1
0
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[ "Pd_iter1_Pd_1_mp-1186427_elastic_B222_dist03_1_525_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4937/MD_8649137601690553188904937.json
null
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PO_1073744625636018772439630
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2025-04-16T21:13:40
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-154.114319
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Pd33
Pd
A
[ "Pd" ]
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33
1
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[ "Pd_iter1_Pd_0_mp-2_interstitials_FCC2_interTd_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2881/MD_1171791136443664841782881.json
null
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PO_1073973468221611161914161
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2025-04-17T18:26:41
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-154.071228
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Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_0_mp-2_elastic_B222_dist03_9_2100_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6657/MD_1230274224906835886776657.json
null
{"materials-project-id": "mp-2", "temperature": 2100, "hash": "12302742249068358867766577539024291395767582302523952475815447343846140000053222063854725359262256273907218665191021942570888320256245613213039806046557174", "id": "MD_1230274224906835886776657"}
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PO_1074830058411910034531823
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2025-04-16T18:45:49
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-291.671661
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_6_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1074239960621401729040138
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2025-04-16T17:09:36
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
109.204323
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Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_3_txDUqr43LI0W6aW6UqXUmOzM23Gi_elastic_B222_dist03_5_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1026890762116223411185274
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2025-04-16T17:29:14
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-161.990021
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[ true, true, true ]
Pd33
Pd
A
[ "Pd" ]
[ 1 ]
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33
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_0_mp-2_interstitials_FCC2_interOh_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2881/MD_1171791136443664841782881.json
null
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PO_1073154579904392217838946
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2025-04-16T22:03:29
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-155.284286
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true
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null
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1.692111
0.749611
null
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Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1026941614585797265815668
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2025-04-16T21:21:56
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-142.814575
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[ true, true, true ]
Pd33
Pd
A
[ "Pd" ]
[ 1 ]
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33
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_0_mp-2_interstitials_FCC2_interTd_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2881/MD_1171791136443664841782881.json
null
{"materials-project-id": "mp-2", "hash": "1171791136443664841782881458016453520350619146624608129697020466674383977151702579015932729574117525258922067059585001065993103450738135408594055311569635", "id": "MD_1171791136443664841782881"}
{"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_1026956763649783907042183
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2025-04-16T18:49:27
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-257.717346
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_9_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
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2025-04-16T21:43:25
DS_g0sb0h7usqw7_0
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Pd8
Pd
A
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2025-04-16T18:29:46
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd32
Pd
A
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2025-04-16T20:25:58
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd32
Pd
A
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PO_5044366976340435689850755
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2025-04-16T21:29:37
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-291.237152
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_10_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"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_5049275199757480271106353
5049275199757480271106353820256324624776621606595094744469410839099292820191965271684867100456870640464909667215695389028467380473105725892333042270083308
2025-04-16T20:35:19
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-215.274368
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_1_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_5033998347855439583942900
5033998347855439583942900243588855354215879406430098644890121196641496283454596531320965151348060943020157800695971603586411498353963419405529059184663718
2025-04-16T18:49:16
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-296.759735
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true
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null
null
0.882138
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T525_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_8_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"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_5046693924410958488663415
5046693924410958488663415360545614462968816070515367334431785826663302580418723725632065013112185734127310411379746622719711012768886374001172988695249400
2025-04-16T20:22:06
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-116.277092
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Pd32
Pd
A
[ "Pd" ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4932/MD_8623581532269720749474932.json
null
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2025-04-16T17:31:20
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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Pd32
Pd
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/4937/MD_8649137601690553188904937.json
null
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PO_5031055806145568854990996
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2025-04-16T21:14:40
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
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[ true, true, true ]
Pd32
Pd
A
[ "Pd" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pd_iter1_Pd_0_mp-2_elastic_B222_dist03_8_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2881/MD_1171791136443664841782881.json
null
{"materials-project-id": "mp-2", "hash": "1171791136443664841782881458016453520350619146624608129697020466674383977151702579015932729574117525258922067059585001065993103450738135408594055311569635", "id": "MD_1171791136443664841782881"}
{"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_5032558425122677952169836
5032558425122677952169836456516365225109310297343088198830123941288024929964147711129104447901606754970459539223901358792874021083138167737483029473396606
2025-04-16T18:33:38
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-257.203644
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true
null
null
null
null
null
3.087364
1.312668
null
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[ true, true, true ]
Pd64
Pd
A
[ "Pd" ]
[ 1 ]
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64
1
0
[ 0, 0, 0 ]
[ "Pd_iter0_Pd_iter0_T2100_4_diamond_elastic_B222_dist03_9_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"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_5063277486335212502112814
5063277486335212502112814109061303074808606651043760916981960026207165825410532123862972712080751024428790237261403557081883588541220787990999023809220166
2025-04-16T21:14:40
DS_g0sb0h7usqw7_0
1
VASP
DFT-PBE
-291.357025
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Pd64
Pd
A
[ "Pd" ]
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64
1
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[ "Pd_iter0_Pd_iter0_T2100_2_n-AzTtpB8GX6Rv7gu9K1KTBIkACv_elastic_B222_dist03_6_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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