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

Dataset card Data Studio Files
xet
Community
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2025-04-16T17:11:09
DS_bjkftn0ug9r3_0
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Mo8
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2025-04-16T17:13:46
DS_bjkftn0ug9r3_0
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2025-04-16T17:30:41
DS_bjkftn0ug9r3_0
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2025-04-16T15:43:53
DS_bjkftn0ug9r3_0
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2025-04-16T17:52:40
DS_bjkftn0ug9r3_0
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DFT-PBE
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Mo31
Mo
A
[ "Mo" ]
[ 1 ]
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31
1
0
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[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_vacancies_Vac_0_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.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_4528766804733850517034659
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2025-04-16T18:08:14
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-76.145302
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Mo8
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
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[ "Mo_iter_all_Mo_iter1_6_mp-1056004_elastic_B222_dist03_6_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_4528823105592734455156350
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2025-04-16T21:13:40
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-67.048813
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Mo7
Mo
A
[ "Mo" ]
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[ 42, 42, 42, 42, 42, 42, 42 ]
7
1
0
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[ "Mo_iter_all_Mo_iter0_T750_7_sc_vacancies_Vac_0_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4525697831647181638668340
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2025-04-16T15:14:06
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-292.653015
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Mo32
Mo
A
[ "Mo" ]
[ 1 ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
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PO_4482575707320981498681570
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2025-04-16T15:44:22
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
[ "Mo" ]
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8
1
0
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[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_9_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_4490267269032832602186322
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2025-04-16T15:42:56
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
16
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_1052559718378390321473592
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2025-04-16T18:21:55
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-323.333557
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Mo31
Mo
A
[ "Mo" ]
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31
1
0
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[ "Mo_iter_all_Mo_iter1_4_mp-1066523_vacancies_Vac_0_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
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DS_bjkftn0ug9r3_0
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Mo31
Mo
A
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2025-04-16T21:21:56
DS_bjkftn0ug9r3_0
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DFT-PBE
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Mo32
Mo
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PO_1050918878279593374789028
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2025-04-16T16:05:18
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
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PO_1051629165536210017062684
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2025-04-16T21:13:40
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-155.890228
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Mo16
Mo
A
[ "Mo" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7779/MD_2752402640170085491037779.json
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PO_1052847381325987917179847
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2025-04-16T20:51:28
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-155.384979
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Mo16
Mo
A
[ "Mo" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7779/MD_2752402640170085491037779.json
null
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PO_1053290248277845869440248
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2025-04-16T18:38:16
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-109.178886
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Mo17
Mo
A
[ "Mo" ]
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[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
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PO_1053296995736757001245395
10532969957367570012453950279436398679005900456253382995336003975232964613147187217750867816707689589671432194747219000206823419475025666993077244237635869
2025-04-16T21:37:22
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-76.353119
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Mo8
Mo
A
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8
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PO_1053224857609206581199583
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2025-04-16T19:02:16
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-82.871239
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Mo8
Mo
A
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8
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PO_4553124621368640946200165
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2025-04-16T20:47:27
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-69.941528
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Mo7
Mo
A
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7
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data/MD/1426/MD_1546279540348808226191426.json
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PO_4553332554386031602752573
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2025-04-16T15:43:08
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-76.192192
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Mo8
Mo
A
[ "Mo" ]
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8
1
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PO_4535391046206772951450857
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2025-04-16T17:05:19
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
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PO_4535409554756588982967349
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2025-04-16T15:44:08
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo17
Mo
A
[ "Mo" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_4545659966700379019863645
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2025-04-16T21:57:13
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
[ "Mo" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_4533500727497468596233451
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2025-04-16T16:28:54
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
[ "Mo" ]
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[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_4546845281486410519713125
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2025-04-16T15:18:43
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
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data/MD/5202/MD_1086845055867124744315202.json
null
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2025-04-16T16:51:12
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
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PO_4547346201446879889607037
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2025-04-16T16:30:10
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-328.641296
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Mo32
Mo
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
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PO_1016907982187821695225525
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2025-04-16T17:44:41
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-254.627197
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Mo32
Mo
A
[ "Mo" ]
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32
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[ "Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_3_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
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PO_1055992346642352132878955
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2025-04-16T16:06:34
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-166.745438
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Mo16
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
16
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter1_0_mp-129_elastic_B222_dist03_11_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
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PO_1017007363995565682728609
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2025-04-16T17:35:49
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-287.773682
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[ true, true, true ]
Mo32
Mo
A
[ "Mo" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_3_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
null
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
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PO_1054640367959455774257441
1054640367959455774257441453891497649804252243153249457509100158645476818869629350562269626308726581671453158756442439843345583535121126115206109361634703
2025-04-16T20:03:41
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-171.517792
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Mo16
Mo
A
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16
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null
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data/MD/6994/MD_1218455025909496628366994.json
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PO_1016282393922995881111616
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2025-04-16T18:44:52
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo17
Mo
A
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17
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_4592958921671491785066188
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2025-04-16T20:22:06
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
[ "Mo" ]
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8
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_4592618733958535470357626
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2025-04-16T16:59:46
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
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2025-04-16T16:20:57
DS_bjkftn0ug9r3_0
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Mo32
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PO_4563549358133241327439887
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2025-04-16T22:03:29
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
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2025-04-16T16:49:28
DS_bjkftn0ug9r3_0
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Mo8
Mo
A
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8
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2025-04-16T16:03:53
DS_bjkftn0ug9r3_0
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Mo8
Mo
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8
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2025-04-16T20:10:41
DS_bjkftn0ug9r3_0
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VASP
DFT-PBE
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Mo8
Mo
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2025-04-16T20:33:21
DS_bjkftn0ug9r3_0
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DFT-PBE
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Mo32
Mo
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2025-04-16T15:43:44
DS_bjkftn0ug9r3_0
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Mo
A
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16
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PO_1056362675727655838238497
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2025-04-16T17:07:20
DS_bjkftn0ug9r3_0
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VASP
DFT-PBE
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Mo32
Mo
A
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PO_1017824769465178851349052
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2025-04-16T21:29:37
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
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PO_4617723618105819908777468
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2025-04-16T20:11:54
DS_bjkftn0ug9r3_0
1
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Mo8
Mo
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2025-04-16T21:22:14
DS_bjkftn0ug9r3_0
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Mo32
Mo
A
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PO_1057062062686626315029907
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2025-04-17T17:45:49
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
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PO_1017969479401741237111550
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2025-04-16T17:13:47
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
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data/MD/2513/MD_6966233607090115772682513.json
null
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PO_1017947219906422428221710
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2025-04-16T20:28:56
DS_bjkftn0ug9r3_0
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DFT-PBE
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Mo32
Mo
A
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PO_4598652128969710599371745
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2025-04-16T21:44:51
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo17
Mo
A
[ "Mo" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7779/MD_2752402640170085491037779.json
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PO_4612771912839567805980107
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2025-04-16T17:18:18
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo31
Mo
A
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31
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null
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data/MD/2513/MD_6966233607090115772682513.json
null
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PO_1018961759091950186646959
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2025-04-16T18:09:08
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-127.049599
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Mo16
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
16
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_5_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_1059223508676918106925478
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2025-04-16T20:15:40
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
[ "Mo" ]
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[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
[ 0, 0, 0 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
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PO_1059791288775866010585148
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2025-04-16T20:34:49
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
[ "Mo" ]
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[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_1018867085185015464944768
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2025-04-17T18:48:22
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
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PO_1058803689137595541365719
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2025-04-16T17:31:44
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-172.359207
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Mo17
Mo
A
[ "Mo" ]
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7779/MD_2752402640170085491037779.json
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PO_1058127060355676520546132
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2025-04-16T16:34:13
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
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PO_1019164139386036193628810
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2025-04-17T18:16:17
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo15
Mo
A
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15
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0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_4632144722321676428846542
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2025-04-16T15:14:05
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo17
Mo
A
[ "Mo" ]
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17
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0
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null
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data/MD/6994/MD_1218455025909496628366994.json
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PO_4640877863352678842546265
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2025-04-16T16:06:55
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
[ "Mo" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_4647672230458096375833514
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2025-04-16T21:57:13
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
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PO_4630194278079183876581882
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2025-04-17T18:16:17
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
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16
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null
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data/MD/6994/MD_1218455025909496628366994.json
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PO_4639668414551630066839322
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2025-04-16T18:39:28
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
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16
1
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null
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PO_4632561311722507610842315
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2025-04-16T17:10:24
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
[ "Mo" ]
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8
1
0
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null
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PO_4657880006461669550982979
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2025-04-16T17:13:47
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
[ "Mo" ]
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[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_4657368518505200252757337
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2025-04-16T16:01:29
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
[ 1 ]
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32
1
0
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[ "Mo_iter_all_Mo_iter2_4_mp-1066523_elastic_B222_dist03_9_2000_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1752/MD_7320347659556607474791752.json
null
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PO_1062002144697096363646348
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2025-04-17T18:37:27
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-109.311684
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Mo17
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
17
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_interstitials_BCC2_db111_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_1062040159252078266991130
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2025-04-16T19:57:28
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-70.694809
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[ true, true, true ]
Mo8
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_3_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_1020812310533742037190041
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2025-04-16T16:56:02
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-83.959854
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[ true, true, true ]
Mo8
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter2_6_mp-1056004_elastic_B222_dist03_11_2000_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5398/MD_1046169666361240662445398.json
null
{"materials-project-id": "mp-1056004", "temperature": 2000, "hash": "10461696663612406624453983347386637607736507568896207313294354666817255449357104525684871717083965240123217027519409833598539587234038925429349282484765438", "id": "MD_1046169666361240662445398"}
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PO_1020873491025972682042862
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2025-04-16T16:56:16
DS_bjkftn0ug9r3_0
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DFT-PBE
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Mo8
Mo
A
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/5398/MD_1046169666361240662445398.json
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PO_1019701877438396306452122
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2025-04-16T15:42:56
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_1061211637191270321746217
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2025-04-16T17:44:41
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
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PO_4687133071730648622888854
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2025-04-16T17:13:46
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
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16
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data/MD/8121/MD_1213582242930949697188121.json
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PO_4686067148958953523279401
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2025-04-16T21:44:51
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
[ 1 ]
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32
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[ "Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_2_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.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_4696851234866282304605780
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2025-04-16T18:34:37
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-77.08094
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Mo8
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
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[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_4_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_4677221611685032332512104
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2025-04-16T18:38:16
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-324.546265
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Mo32
Mo
A
[ "Mo" ]
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32
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
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PO_4678866933582886448897341
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2025-04-16T20:41:36
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-171.759018
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Mo16
Mo
A
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16
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_4680187986754172467317049
4680187986754172467317049119854014123002119681976492018902001153566124813503588153164982164575779951350922884269939314936375807240261637395633632145461812
2025-04-16T15:44:05
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-110.169319
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Mo17
Mo
A
[ "Mo" ]
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17
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_4680084209955189179088067
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2025-04-16T21:21:36
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-322.581268
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Mo32
Mo
A
[ "Mo" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
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PO_4681234740122873925546016
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2025-04-16T16:34:13
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-83.442795
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Mo8
Mo
A
[ "Mo" ]
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8
1
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4679939013010955088804629
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2025-04-16T20:29:44
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
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data/MD/2513/MD_6966233607090115772682513.json
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PO_1062896256456859205408071
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2025-04-16T16:10:07
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-126.34021
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Mo16
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_1062714873788053418908583
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2025-04-16T20:58:52
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
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PO_1021714601201839221517559
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2025-04-16T18:08:56
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-127.268532
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Mo16
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
16
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_1_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_1063698645278943725925948
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2025-04-16T21:12:08
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-331.811737
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Mo32
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
32
1
0
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[ "Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_6_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
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PO_1063576297278469943182110
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2025-04-16T21:29:37
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-75.96315
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[ true, true, true ]
Mo8
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter2_7_sc_elastic_B222_dist03_0_2000_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2169/MD_5038272108731326564792169.json
null
{"temperature": 2000, "hash": "5038272108731326564792169255289409101806296861397970431569880381208879553004280715011540754918172690659147781535715733200062875503570190465144527282590642", "id": "MD_5038272108731326564792169"}
{"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_1062634211988875444398927
10626342119888754443989274507451648387526893073374588294983062540057696148159353384382512235421230863322920525357934373806898234149264066944762783250268874
2025-04-16T16:55:31
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-328.064758
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Mo32
Mo
A
[ "Mo" ]
[ 1 ]
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32
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[ "Mo_iter_all_Mo_iter0_T750_4_mp-1066523_elastic_B222_dist03_4_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
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PO_1021940709748986536058318
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2025-04-16T18:14:35
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-325.853943
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Mo32
Mo
A
[ "Mo" ]
[ 1 ]
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32
1
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[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_7_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
null
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
{"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_4693564409057176683247296
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2025-04-16T17:31:19
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-69.721466
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[ true, true, true ]
Mo8
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_5_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
{"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_4690918568191525763246191
4690918568191525763246191277276110585407568246816801674754607608040195689927795831965619621412640679005325323080633727410917559713129241341063403803202664
2025-04-16T18:45:21
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-313.24408
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Mo32
Mo
A
[ "Mo" ]
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32
1
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[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_2_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.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_4697448800884325119984887
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2025-04-16T16:05:15
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-80.656174
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Mo8
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
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[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_6_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4694787220339876001510688
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2025-04-16T17:38:30
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-190.554337
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[ true, true, true ]
Mo32
Mo
A
[ "Mo" ]
[ 1 ]
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32
1
0
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[ "Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_3_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
{"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_4721470242161052981889990
472147024216105298188999001634792457293371861676606177387316001519108032194700002822650678608450969115814270149812361527317881260305390476523070756651176
2025-04-16T15:45:01
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
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32
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data/MD/2513/MD_6966233607090115772682513.json
null
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PO_4720905362192574468785454
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2025-04-16T20:44:25
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo17
Mo
A
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17
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_4702844083663313946517782
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2025-04-16T16:48:35
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
[ "Mo" ]
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8
1
0
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[ "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_2_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_4701311941388773684565965
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2025-04-16T17:19:38
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
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PO_4704810177240490569871550
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2025-04-16T15:41:31
DS_bjkftn0ug9r3_0
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VASP
DFT-PBE
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Mo8
Mo
A
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8
1
0
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2169/MD_5038272108731326564792169.json
null
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PO_4708624252330686544450024
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2025-04-16T21:13:40
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
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32
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null
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null
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PO_4708956346220606823928396
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2025-04-16T17:45:49
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-157.044846
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Mo16
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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