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

Dataset card Data Studio Files
xet
Community
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last_modified
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2025-04-16T20:30:11
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
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Pt32
Pt
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2025-04-16T21:21:56
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
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Pt
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PO_1000605633026307362331266
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2025-04-16T15:09:27
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
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Pt16
Pt
A
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1
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_1000614004958563327305944
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2025-04-16T16:08:23
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-167.37175
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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[ "Pt_iter1_0_mp-126_elastic_B222_dist03_11_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_1001311254722820716455040
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2025-04-16T19:02:01
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-59.820316
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_5_525_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_1001552769699706911730272
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2025-04-16T15:43:17
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-182.027634
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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[ "Pt_iter3_0_mp-126_elastic_B222_dist03_10_2100_6" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2128/MD_3209829938723567883682128.json
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PO_1002772141740787858499466
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2025-04-16T18:14:17
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-59.125122
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Pt16
Pt
A
[ "Pt" ]
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16
1
0
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null
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data/MD/7518/MD_1210149765697517309887518.json
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PO_1002755626176738909912657
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2025-04-16T17:20:02
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-186.759033
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Pt31
Pt
A
[ "Pt" ]
[ 1 ]
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31
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_1002133692651624964896793
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2025-04-16T20:18:47
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-169.079529
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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data/MD/4564/MD_4781419027403650273184564.json
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PO_4902096083498274072117215
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2025-04-16T18:33:20
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-164.645386
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4919188076964307105529670
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2025-04-16T18:52:13
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-78.358238
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CO_1337261775201496001691998
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Pt15
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
15
1
0
[ 0, 0, 0 ]
[ "Pt_iter2_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_vacancies_Vac_0_2100_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_4920903972816420100357875
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2025-04-16T17:20:25
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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[ "Pt_iter3_0_mp-126_elastic_B222_dist03_10_525_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1934/MD_2096345489737508205541934.json
null
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2025-04-16T18:03:02
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-168.442001
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_0_mp-126_elastic_B222_dist03_9_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4922640178074564297423582
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2025-04-16T19:02:27
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-39.162281
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true
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null
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[ true, true, true ]
Pt7
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78 ]
7
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_4_diamond_vacancies_Vac_0_2100_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_4924232989246803737282409
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2025-04-16T16:03:49
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-92.439041
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true
null
null
null
null
null
4.730201
2.559837
null
CO_6498611213302939687898154
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_8_2100_4" ]
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_4924024744868346622276486
4924024744868346622276486135176395881371768722222753197166951511494126040451071906204412901800156423631596041569017589193513317783762257312128925638253048
2025-04-16T16:30:42
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-180.975571
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true
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_0_mp-126_elastic_B222_dist03_2_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
{"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_4929621029689877898320854
4929621029689877898320854382586282038117207393276032451962538086922569581325476165879883461615686565120667392350041627300017197080209660381554605982240287
2025-04-16T16:24:43
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-96.373657
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true
null
null
null
null
null
1.894293
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CO_4537824828933782635287053
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_7_525_13" ]
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_4928657725685844712431704
492865772568584471243170445526183348026449392433180745792832721555425315996869124944793954611658419905321335095294163849796391714562384649995114724484597
2025-04-16T18:38:16
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-89.109489
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true
null
null
null
null
null
6.521475
2.567532
null
CO_5782167780961088978457210
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter2_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_8_2100_5" ]
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_4931698213571264698408926
4931698213571264698408926562769956113815270877093901603988391835538311680939591636801747736009948707164503066929346050354248898391677410916774419033572890
2025-04-16T18:26:37
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-179.9151
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true
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null
1.556904
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_0_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_4936745957562149119267286
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2025-04-16T15:09:30
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-58.901402
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true
null
null
null
null
null
4.341246
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CO_8724563782682879065558404
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter2_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_1_525_4" ]
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_4939585241413193844409241
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2025-04-16T21:12:08
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-158.967941
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true
null
null
null
null
null
11.058346
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null
CO_5953525866256557260217658
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_3_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
{"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_4930366868546031169406926
4930366868546031169406926671814028555865429299936742684019340865828453082651388006055395200005638946915324586163323916584162258653297787309740527567090800
2025-04-16T16:25:16
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-127.55014
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true
null
null
null
null
null
32.625339
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_3_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_1005247913825512598399342
10052479138255125983993422172079009198306071993680878618805039823558416800107223383280481880971639308538751579421768711916051276616613228387368001192580734
2025-04-16T21:12:44
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-89.88768
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true
null
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null
null
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CO_7813933584011534382880270
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter2_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_7_2100_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_1005510700680899531129140
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2025-04-16T16:29:01
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-92.044235
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true
null
null
null
null
null
4.702586
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CO_5072293167611283480635983
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_11_2100_1" ]
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_1005612136636108174794993
10056121366361081747949935440584044423519216767900827635175909194456771737930507644498620642671781197193606284677773840150256451227087243086705619061665328
2025-04-17T18:06:06
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-89.990601
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true
null
null
null
null
null
7.516124
2.845495
null
CO_1407931334835101213884872
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Pt16
Pt
A
[ "Pt" ]
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16
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0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_1006108150309160717625395
10061081503091607176253958891600138965272151545546942337149929845877356512601108136181565129068876035619702667591261367927922716643381574853427387854274649
2025-04-16T18:57:59
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
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Pt16
Pt
A
[ "Pt" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
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PO_1003879511204322571492244
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2025-04-16T18:08:39
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
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Pt16
Pt
A
[ "Pt" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1003823298493405304147444
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2025-04-16T21:28:46
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
68.505188
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Pt16
Pt
A
[ "Pt" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
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PO_4969169867293598428213511
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2025-04-16T18:45:26
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-88.376747
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Pt15
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
15
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_vacancies_Vac_0_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4968790124884829356251098
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2025-04-16T16:54:22
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
10.426184
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_10_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4965086531703303234391032
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2025-04-16T16:30:10
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
94.551338
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79.911393
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_6_24" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4965869008953169816894761
4965869008953169816894761299751198960480974496697217794964933944057671895068623348146343072915044035985435346800924237650153152731389716483348160828491126
2025-04-16T18:10:37
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-172.42543
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true
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14.297432
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Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_0_mp-126_elastic_B222_dist03_11_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4970683320271536444271826
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2025-04-16T18:04:10
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
64.349113
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true
null
null
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null
48.611701
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CO_3323600748612681958078448
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_3_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4980894088002560597203406
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2025-04-16T18:11:35
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-176.375015
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true
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null
null
12.041692
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CO_2884930337515698740742178
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Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_0_mp-126_elastic_B222_dist03_11_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_4947109232318533052287514
4947109232318533052287514799591291808110323341986036216397897564978994693978909924575943670839212318656995605958769351903030249526443263126321101355776460
2025-04-17T18:06:06
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-93.16584
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
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16
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_4943440817503648468626456
4943440817503648468626456460376832135030972537741855383584307617683542614333045318723574669823173730528073745225681771117244691655687526447445902721750340
2025-04-16T16:06:22
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-91.174896
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null
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CO_1338274057805772903234700
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_8_2100_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_1008185229273478640674552
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2025-04-16T17:29:28
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
236.936798
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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[ "Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_10_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_1008179993559004984161547
1008179993559004984161547238383996838051297718286070070058094727103283386351266578511948452917248830598959424619573222376808476421476524389504696329479525
2025-04-16T16:45:11
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-83.54673
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[ true, true, true ]
Pt15
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
15
1
0
[ 0, 0, 0 ]
[ "Pt_iter2_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_vacancies_Vac_0_2100_4" ]
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_1008130955199201495383996
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2025-04-16T16:31:50
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-194.602524
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true
null
null
null
null
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2.219401
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[ true, true, true ]
Pt33
Pt
A
[ "Pt" ]
[ 1 ]
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33
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_0_mp-126_interstitials_FCC2_db110_525_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1934/MD_2096345489737508205541934.json
null
{"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"}
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PO_1006718330190124098652336
10067183301901240986523364284661522196820267065707683371793601167054912405377525763549955880986128533558336517177563070623036736822537140560813473643317275
2025-04-16T19:57:50
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-142.531189
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true
null
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null
null
null
21.342449
9.189532
null
CO_1076557658117801270991191
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_4_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_1006790287116024088599385
10067902871160240885993851066342803647489534561183035963318620409298841173849174837039631249666085316104827011673013011613866121838765407311247210721889728
2025-04-16T20:27:55
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-125.46167
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true
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null
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_11_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_4439986259539190409934212
4439986259539190409934212344310721416894728389465675495302130126323503825041227428316230276013146610098952498315593192677680418865001164745355666397739171
2025-04-16T16:45:12
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-89.785919
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true
null
null
null
null
null
1.357764
0.703856
null
CO_4383718325429250904048977
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_4_525_0" ]
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_4439463269521242584227485
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2025-04-16T20:17:40
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-169.148712
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true
null
null
null
null
null
15.774516
7.438168
null
CO_7085591537805837453905183
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_0_mp-126_elastic_B222_dist03_7_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_1008717451789588826322946
10087174517895888263229465794551322837057309942201679286474419292331899977320415608702571991546744736935261331659246143945616296839863064611952410018322988
2025-04-16T17:20:02
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-93.544174
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null
1.475646
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_7_525_3" ]
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_4982398404241990812444247
4982398404241990812444247122902175623461449245993252366743915036713022701287115810063085441944595737670725289544490136473490386917296298653389487790492414
2025-04-16T21:43:25
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-47.879673
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true
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null
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_7_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_4997571213751575987913982
4997571213751575987913982736753131308298476809599603774457945945120442003533797685093751018132688429439138551975192238529657304388563711138704064670360807
2025-04-16T20:11:48
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-89.804428
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true
null
null
null
null
null
1.322138
0.69786
null
CO_1102968141871837556536400
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_4_525_7" ]
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_4434235766184395721563921
4434235766184395721563921368235792547206417415453730898335323841627653476514516614127500434298500622481513552714525689368753779963072809754878686388490144
2025-04-17T18:16:17
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-95.615089
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null
null
1.830629
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_11_525_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_4973893743402365546693402
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2025-04-16T20:58:52
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-80.608101
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true
null
null
null
null
null
23.919315
14.356211
null
CO_1073725973945797856775801
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_10_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_4468830826603215412693679
4468830826603215412693679518116644745485744299483290300506028459105607309070933251729714626592072944563436903621999363544952994822795227981258770122608914
2025-04-16T17:11:15
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-40.30368
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true
null
null
null
null
null
6.354676
2.537913
null
CO_4396528858981177796208160
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_1_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_4457159130138258636975952
4457159130138258636975952280709990427206267873454868597472754819018936522895988127916452856083150302535413384056978191737916319160487210438890072246310646
2025-04-17T18:37:27
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-94.868858
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true
null
null
null
null
null
2.069496
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CO_6921953779077497248727063
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_6_525_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_1010504137236604928742841
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2025-04-16T17:56:28
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
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Pt16
Pt
A
[ "Pt" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
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PO_1010526754484177828340751
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2025-04-16T16:54:17
DS_0zgz34a90a6i_0
1
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DFT-PBE
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Pt32
Pt
A
[ "Pt" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2128/MD_3209829938723567883682128.json
null
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PO_1012515891865046516041619
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2025-04-16T16:42:47
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-128.661774
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Pt32
Pt
A
[ "Pt" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_1012769906720905829915450
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2025-04-16T16:05:10
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-186.968246
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Pt31
Pt
A
[ "Pt" ]
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31
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_vacancies_Vac_0_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_1012901021628142737178599
10129010216281427371785998623134554417357499861596229030552219329362811164814887872470921721820728424581617147318743790668564927762428200786413692412937585
2025-04-16T16:08:23
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-59.711681
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_5_525_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_1010779991313664048189585
10107799913136640481895851347197501258759621990675872534274935275821943441713589614745120361242761288882647491691151453486071350320799171188829278180626688
2025-04-16T15:43:51
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-92.266563
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null
null
null
4.515563
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CO_8560576679785080724547575
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_11_2100_8" ]
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_4469161988227170509981561
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2025-04-16T18:11:19
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-134.03334
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Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_4_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4454614907846450611718713
4454614907846450611718713325743796494087590385239197449717353015199213679777103426139764281991228138203326321131417059829043095962066059065576972003175861
2025-04-16T18:43:26
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-128.257782
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Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_5_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_1013997628508971973897919
1013997628508971973897919596298187902042995508569049076494356070245740521023153875690215569481599628829642708542599998615864945425795026249516304454692902
2025-04-16T18:41:25
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-94.546532
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true
null
null
null
null
null
2.05946
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null
CO_4609782364087526862017422
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_11_525_7" ]
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_1014036887491624934275707
10140368874916249342757073203224778022164338792181743392138969962255658507886720803380750503568568544311807038759693414825345179237278376653087243551747605
2025-04-16T18:41:33
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-180.527985
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Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_0_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_1014953217432347696687213
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2025-04-16T18:57:08
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-185.515472
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true
null
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null
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[ true, true, true ]
Pt31
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
31
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_vacancies_Vac_0_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_1050778640295538328509971
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2025-04-16T20:21:55
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-88.034676
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true
null
null
null
null
null
1.81907
1.113719
null
CO_1323778896703147589698921
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[ true, true, true ]
Pt15
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
15
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_vacancies_Vac_0_525_0" ]
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_1050577026313735157918555
10505770263137351579185550418911483019279619344056486504097478230328278742891728893037676997843554478343819731118384753660175598781991014634596659502506272
2025-04-16T22:03:29
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-95.297531
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
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16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_8_525_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_4479901990599087424177277
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2025-04-16T17:07:03
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-186.03598
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Pt31
Pt
A
[ "Pt" ]
[ 1 ]
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31
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_vacancies_Vac_0_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4479620247385244094655209
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2025-04-16T21:57:13
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-176.321304
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null
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[ true, true, true ]
Pt31
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
31
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_vacancies_Vac_0_24" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4485202499760264657826383
448520249976026465782638324310496647711899045549862609362274021063167783733588024965755708424751678768783504092251061036232727091066271628486223435912253
2025-04-16T22:04:30
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-89.932243
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true
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6.062818
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_7_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4490918253747235636521642
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2025-04-16T20:13:01
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-180.068222
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true
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null
1.44963
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_0_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_4494082502737818438896146
449408250273781843889614607091075712819031108629147587119790843130708104547865041770536384987838019294472062286670655122298133827660951343327097746501610
2025-04-16T17:20:23
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-180.805374
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true
null
null
null
null
null
4.385446
2.063255
null
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[ true, true, true ]
Pt31
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
31
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_0_mp-126_vacancies_Vac_0_2100_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2128/MD_3209829938723567883682128.json
null
{"materials-project-id": "mp-126", "temperature": 2100, "hash": "3209829938723567883682128104627992266261517231725559418493446534811280053849958700494199933065908049152503028080749114784326135460689675105070357751722211", "id": "MD_3209829938723567883682128"}
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PO_4495597935433114319779638
4495597935433114319779638295761597534296544654279411100524044960920140721718630892872381809642556727154836478539870129633137306090522494987623616710812924
2025-04-16T21:13:01
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-190.197128
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Pt33
Pt
A
[ "Pt" ]
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33
1
0
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[ "Pt_iter0_T525_0_mp-126_interstitials_FCC_interTd_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_1052890529326074687355183
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2025-04-16T21:27:46
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-87.533089
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_2_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1051272756352061697512633
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2025-04-16T21:23:51
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-57.237038
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_5_525_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_1015524152712054130098125
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2025-04-16T15:44:18
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-82.215294
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true
null
null
null
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null
7.944382
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CO_7590715433217043936757180
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Pt15
Pt
A
[ "Pt" ]
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15
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_4559458730718211553183792
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2025-04-16T16:09:32
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
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Pt33
Pt
A
[ "Pt" ]
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33
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4562313674306755077969889
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2025-04-16T17:43:28
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-170.066742
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Pt32
Pt
A
[ "Pt" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2128/MD_3209829938723567883682128.json
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PO_4525405765330046586055750
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2025-04-16T15:45:10
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-86.96891
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Pt16
Pt
A
[ "Pt" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4527665164186099813509006
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2025-04-16T15:41:31
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-166.735199
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
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PO_4545558812133336724744325
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2025-04-16T21:43:16
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-170.436066
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
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PO_4538030472292502385825129
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2025-04-17T18:06:06
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-89.640999
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_1016986780440311358426890
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2025-04-17T17:56:16
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-171.808319
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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[ "Pt_iter3_0_mp-126_elastic_B222_dist03_2_2100_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2128/MD_3209829938723567883682128.json
null
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PO_1054932496696005367705647
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2025-04-16T21:38:17
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-180.300476
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Pt33
Pt
A
[ "Pt" ]
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33
1
0
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[ "Pt_iter1_0_mp-126_interstitials_FCC2_interOh_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_1054590148120332047339767
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2025-04-17T17:45:49
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-87.334099
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Pt16
Pt
A
[ "Pt" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8639/MD_7739915350941659843248639.json
null
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PO_1054523863853748923827565
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2025-04-16T17:07:03
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-40.163555
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
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16
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_1016116607393793657823442
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2025-04-16T21:43:25
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-173.685852
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_2_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_4576656012446422867295464
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2025-04-16T15:45:01
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-110.980499
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Pt32
Pt
A
[ "Pt" ]
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32
1
0
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[ "Pt_iter3_0_mp-126_elastic_B222_dist03_1_525_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1934/MD_2096345489737508205541934.json
null
{"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"}
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PO_4582915946108301363601213
4582915946108301363601213853876119849481390304992089454940846484606843565004849220112223202979582927316177778444363408930070649283638766038880945710548387
2025-04-16T20:47:06
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-88.98983
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter2_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_8_2100_4" ]
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_4573541867393965112848039
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2025-04-16T18:11:19
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-180.696014
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Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_0_mp-126_elastic_B222_dist03_0_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4579916090785754604363526
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2025-04-16T16:07:38
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-57.234592
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_5_525_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_4581477353664221542747953
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2025-04-16T16:29:57
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-124.036263
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true
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_7_23" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4581135032996404539504130
4581135032996404539504130237430405847357585943260903998110574989313848312272634070787611745190537099958476027095857314152926867032082962289831837266836740
2025-04-16T18:07:55
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-171.747742
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true
null
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null
14.523774
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_0_mp-126_elastic_B222_dist03_8_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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PO_4557401637956345129565785
4557401637956345129565785941115867405233911128277180167102703165426874551566859949208005432080415190537248181468152652466831204192321316816060719143625497
2025-04-16T21:30:02
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-168.195068
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null
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_1_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
{"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_4574425833118053177014405
4574425833118053177014405356198485796186375496722426572622889682016273927829928892542816146458972041399369698149733694680496856496032649377277565122607290
2025-04-16T20:57:06
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-96.001129
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true
null
null
null
null
null
2.340969
1.406594
null
CO_5303445507508668950195638
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_8_525_9" ]
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_4574516080180597097398916
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2025-04-16T21:43:16
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-171.935547
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true
null
null
null
null
null
4.8197
2.950771
null
CO_1275690317828802807929049
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[ true, true, true ]
Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_3_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
{"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_4570529055936922798985649
4570529055936922798985649789997013014420063314492074258046590711324539237885925570511314174731118622920680252158891511575627698991380692320900607895127939
2025-04-17T18:16:17
DS_0zgz34a90a6i_0
2
VASP
DFT-PBE
-184.629211
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true
null
null
null
null
null
8.414979
2.409401
null
CO_6088865179352218023707390
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Pt33
Pt
A
[ "Pt" ]
[ 1 ]
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33
1
0
[ 0, 0, 0 ]
[ "Pt_iter2_0_mp-126_interstitials_FCC2_db100_525_0", "Pt_iter2_0_mp-126_interstitials_FCC2_db100_2100_3", "Pt_iter1_0_mp-126_interstitials_FCC2_db100_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
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PO_4568015932939061641168937
4568015932939061641168937988397475904522683250648349648777704414936396012201231563748442133502938695674255263285171996279584140154091555588625494126716317
2025-04-16T16:57:14
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-95.628288
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true
null
null
null
null
null
2.044175
1.048419
null
CO_8016652773148521660242014
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_8_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4567693141279679057906698
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2025-04-16T15:45:50
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
296.699249
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true
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64.376793
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Pt32
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
32
1
0
[ 0, 0, 0 ]
[ "Pt_iter2_0_mp-126_elastic_B222_dist03_3_525_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1934/MD_2096345489737508205541934.json
null
{"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"}
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PO_4595654937239837118997077
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2025-04-16T17:07:30
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-93.741791
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Pt16
Pt
A
[ "Pt" ]
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16
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_4587504158794453217415658
4587504158794453217415658787816858867710517269792414324093341100360938506904999835314019853918940762730208710383350744114858821085469634766356203400431549
2025-04-16T20:48:21
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-95.269646
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Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7518/MD_1210149765697517309887518.json
null
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PO_4589854311590079954597689
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2025-04-16T21:21:56
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-173.289612
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Pt33
Pt
A
[ "Pt" ]
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33
1
0
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[ "Pt_iter2_0_mp-126_interstitials_FCC2_db100_2100_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2128/MD_3209829938723567883682128.json
null
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PO_1018055174424358467144326
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2025-04-16T21:37:17
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-85.971298
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[ true, true, true ]
Pt16
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
1
0
[ 0, 0, 0 ]
[ "Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_11_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_1058063905078942836284367
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2025-04-16T16:57:14
DS_0zgz34a90a6i_0
1
VASP
DFT-PBE
-191.710754
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true
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null
null
null
null
3.540472
1.701104
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CO_1728897140962723421026087
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[ true, true, true ]
Pt33
Pt
A
[ "Pt" ]
[ 1 ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
33
1
0
[ 0, 0, 0 ]
[ "Pt_iter0_T2100_0_mp-126_interstitials_FCC_interOh_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4564/MD_4781419027403650273184564.json
null
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
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