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

Dataset card Data Studio Files
xet
Community
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2025-04-16T15:43:19
DS_bjkftn0ug9r3_0
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Mo
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2025-04-16T19:00:55
DS_bjkftn0ug9r3_0
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2025-04-16T16:31:52
DS_bjkftn0ug9r3_0
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2025-04-16T20:27:55
DS_bjkftn0ug9r3_0
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Mo32
Mo
A
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32
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null
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data/MD/2513/MD_6966233607090115772682513.json
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PO_5096048828892728588237915
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2025-04-16T17:28:31
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
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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_5097013968629880447689821
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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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32
1
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[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_2_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
null
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PO_5097461845723835394085148
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2025-04-16T18:04:13
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-82.320404
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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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[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_10_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.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_5074707217026306890958803
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2025-04-16T21:14:40
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-107.449867
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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
null
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PO_5078844885480361131184334
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2025-04-16T21:21:56
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-312.336761
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Mo32
Mo
A
[ "Mo" ]
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32
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[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_2_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
null
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PO_5083883927050158593840203
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2025-04-16T15:14:03
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-82.018814
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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_10_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_5081748026836989573976245
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2025-04-16T17:13:47
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-69.840973
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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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[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_1_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
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PO_5085069058090614363719102
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2025-04-16T16:52:26
DS_bjkftn0ug9r3_0
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Mo32
Mo
A
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data/MD/3732/MD_3822345200460885929033732.json
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PO_5088231326539860834781803
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2025-04-16T21:29:37
DS_bjkftn0ug9r3_0
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Mo
A
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PO_1029159734883448109572775
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2025-04-16T16:46:57
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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data/MD/2513/MD_6966233607090115772682513.json
null
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PO_1029364703008485711152632
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2025-04-16T16:51:35
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_iter1_7_sc_elastic_B222_dist03_6_2", "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_6_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
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PO_1077976322426326525358186
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2025-04-17T18:06:06
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_iter2_6_mp-1056004_elastic_B222_dist03_10_2000_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5398/MD_1046169666361240662445398.json
null
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PO_1029480934546699769160573
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2025-04-16T20:56:28
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_1076557249943046393104327
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2025-04-16T16:23:01
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
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2025-04-16T15:45:01
DS_bjkftn0ug9r3_0
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Mo8
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2025-04-16T21:38:17
DS_bjkftn0ug9r3_0
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Mo8
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2025-04-16T18:22:38
DS_bjkftn0ug9r3_0
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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_1029162445878664237289092
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2025-04-16T21:43:16
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-124.224777
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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_5115108671825713331569975
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2025-04-16T15:43:44
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-171.617355
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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_11_13" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_5117240228370003303569839
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2025-04-16T19:05:33
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-106.212639
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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 ]
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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_1078799118606630586342483
10787991186066305863424833601384164368635062018467010873379275390900264940003773689843459611479458163096014609799135665515629759172434704894178963115217786
2025-04-16T21:52:07
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-166.675613
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Mo16
Mo
A
[ "Mo" ]
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16
1
0
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[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_11_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_5091098620895844206554154
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2025-04-16T21:38:17
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-331.086548
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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_5102291263284451310966893
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2025-04-16T17:17:08
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-75.174377
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Mo8
Mo
A
[ "Mo" ]
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8
1
0
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[ "Mo_iter_all_Mo_iter2_7_sc_elastic_B222_dist03_5_2000_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2169/MD_5038272108731326564792169.json
null
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PO_5106229192813033009699680
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2025-04-16T19:49:36
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-107.577461
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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_T3000_0_mp-129_interstitials_BCC2_db110_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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PO_5105616011347659038447648
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2025-04-16T21:37:22
DS_bjkftn0ug9r3_0
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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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data/MD/2169/MD_5038272108731326564792169.json
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PO_5103262313456457697183927
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2025-04-16T16:54:28
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
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data/MD/7779/MD_2752402640170085491037779.json
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PO_5103782459678291721444609
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2025-04-16T20:52:01
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo7
Mo
A
[ "Mo" ]
[ 1 ]
[ 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_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_5110493619766106529339616
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2025-04-16T21:27:46
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
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_5131119114373041317285208
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2025-04-16T17:23:23
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
null
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PO_1030039309967413363677607
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2025-04-16T18:16:02
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_7_sc_elastic_B222_dist03_4_12" ]
null
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data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1030291432143231533871059
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2025-04-16T20:38:42
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-105.159538
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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 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_1030991337638915118843138
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2025-04-17T18:06:06
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
[ 1 ]
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32
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_2_9" ]
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_1081255112026403172857152
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2025-04-16T16:29:35
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo17
Mo
A
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17
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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2025-04-17T18:26:41
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
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PO_1080644559817130801007912
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2025-04-16T16:05:10
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-283.80188
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Mo32
Mo
A
[ "Mo" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
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PO_1030683336375138401308239
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2025-04-16T15:45:01
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-336.567413
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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
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_10_0" ]
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_1079705617244114332474674
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2025-04-16T21:14:40
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-68.684921
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true
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null
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0.463882
null
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[ true, true, true ]
Mo7
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42 ]
7
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter1_6_mp-1056004_vacancies_Vac_0_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_1079782241448225167093323
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2025-04-16T16:29:11
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-316.232849
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[ true, true, true ]
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
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_2_18" ]
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_1079829255218608681764704
10798292552186086817647049254846571708356373602238124446518308584375640444906601204922321174344704053784944108701403572035782847326124634081490188157752075
2025-04-16T21:44:51
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-316.571716
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Mo32
Mo
A
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data/MD/2513/MD_6966233607090115772682513.json
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PO_1030498571101620269495526
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2025-04-16T15:44:40
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
[ "Mo" ]
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16
1
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
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2025-04-16T16:33:27
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_5139852926074857105296961
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2025-04-16T16:28:19
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-44.70718
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Mo8
Mo
A
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8
1
0
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[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_1_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_5155084318146659360131210
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2025-04-16T17:45:43
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-101.417435
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Mo17
Mo
A
[ "Mo" ]
[ 1 ]
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17
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_5160948905864296403645757
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2025-04-16T16:23:19
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-126.998589
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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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[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_1_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_5165387876593186432762414
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2025-04-16T21:51:00
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-317.435791
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Mo31
Mo
A
[ "Mo" ]
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data/MD/3732/MD_3822345200460885929033732.json
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2025-04-16T20:32:45
DS_bjkftn0ug9r3_0
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Mo32
Mo
A
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2025-04-16T17:44:01
DS_bjkftn0ug9r3_0
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VASP
DFT-PBE
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Mo31
Mo
A
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2025-04-16T19:03:57
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/2513/MD_6966233607090115772682513.json
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PO_5138979051263961811160715
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2025-04-16T17:32:22
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
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8
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_5138243097224917793803226
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2025-04-16T21:22:14
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
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8
1
0
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null
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null
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PO_5143640657010294308844935
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2025-04-16T18:59:53
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-154.371918
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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_5143171808798636198568073
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2025-04-16T16:45:11
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42 ]
8
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter1_7_sc_elastic_B222_dist03_11_8", "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_11_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
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PO_1031369007633878472235751
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2025-04-16T21:29:37
DS_bjkftn0ug9r3_0
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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_1083070595955106704807598
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2025-04-16T18:32:22
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
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8
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0
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data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1031898180850667113985797
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2025-04-16T15:44:12
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_1082883772561737746751753
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2025-04-16T22:03:29
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
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8
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2025-04-16T21:37:17
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_1032171061076214434852061
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2025-04-16T22:04:30
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
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8
1
0
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null
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PO_1083509264913381295776038
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2025-04-16T20:16:40
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
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_1082053447293154099661857
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2025-04-16T21:12:44
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo17
Mo
A
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17
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data/MD/6994/MD_1218455025909496628366994.json
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PO_1031586400240331624907664
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2025-04-16T18:56:50
DS_bjkftn0ug9r3_0
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DFT-PBE
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Mo16
Mo
A
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16
1
0
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data/MD/8121/MD_1213582242930949697188121.json
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PO_1082127860239218443161364
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2025-04-16T21:12:08
DS_bjkftn0ug9r3_0
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DFT-PBE
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Mo32
Mo
A
[ "Mo" ]
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32
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data/MD/8121/MD_1213582242930949697188121.json
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PO_1082364132575974169506779
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2025-04-16T19:02:23
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo16
Mo
A
[ "Mo" ]
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16
1
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data/MD/8121/MD_1213582242930949697188121.json
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PO_1082944162544134229422667
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2025-04-16T21:28:46
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo32
Mo
A
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
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PO_5163984760486748751311152
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2025-04-16T15:43:39
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-79.35746
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Mo8
Mo
A
[ "Mo" ]
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8
1
0
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null
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data/MD/5202/MD_1086845055867124744315202.json
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PO_5171553320260555183160327
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2025-04-16T20:04:32
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-75.988106
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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_5162028643849757640963515
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2025-04-16T16:29:32
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-66.79158
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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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null
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PO_5191449301934161599828007
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2025-04-16T15:44:21
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo8
Mo
A
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8
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/5398/MD_1046169666361240662445398.json
null
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2025-04-16T18:26:37
DS_bjkftn0ug9r3_0
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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
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PO_5180925016100281710778893
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2025-04-16T17:59:02
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-255.469955
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Mo32
Mo
A
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PO_5187936465464895883012761
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2025-04-16T16:28:54
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-83.101448
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data/MD/5398/MD_1046169666361240662445398.json
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2025-04-16T18:54:39
DS_bjkftn0ug9r3_0
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Mo
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2025-04-16T16:57:14
DS_bjkftn0ug9r3_0
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data/MD/3732/MD_3822345200460885929033732.json
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2025-04-16T18:35:23
DS_bjkftn0ug9r3_0
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DFT-PBE
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2025-04-16T17:10:24
DS_bjkftn0ug9r3_0
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Mo32
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2025-04-16T19:00:21
DS_bjkftn0ug9r3_0
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2025-04-16T17:19:38
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_1083926342262528773181713
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2025-04-17T18:37:27
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-123.435074
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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_1085508471645321344801856
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2025-04-16T16:08:30
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-68.376526
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[ true, true, true ]
Mo7
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42 ]
7
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_vacancies_Vac_0_18" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.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_1032994176621538372804027
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2025-04-16T21:56:50
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-81.60881
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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_10_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_1085426099252077621984285
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2025-04-16T16:29:45
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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Mo7
Mo
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data/MD/1426/MD_1546279540348808226191426.json
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2025-04-16T16:46:57
DS_bjkftn0ug9r3_0
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DFT-PBE
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Mo8
Mo
A
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8
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PO_1084670185836812144867364
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2025-04-16T16:41:55
DS_bjkftn0ug9r3_0
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Mo32
Mo
A
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2025-04-17T18:06:06
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_5208301806015078066169424
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2025-04-16T18:26:34
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-71.149414
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Mo7
Mo
A
[ "Mo" ]
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7
1
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[ "Mo_iter_all_Mo_iter2_6_mp-1056004_vacancies_Vac_0_2000_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5398/MD_1046169666361240662445398.json
null
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PO_5225567795723872402690269
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2025-04-16T17:23:23
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/8121/MD_1213582242930949697188121.json
data/MD/2513/MD_6966233607090115772682513.json
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PO_5222340709694118196559085
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2025-04-16T17:31:41
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_5226526058008714636630983
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2025-04-16T15:43:39
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-166.518784
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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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[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_9_11" ]
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_5217501626522404200271292
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2025-04-16T16:33:20
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
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[ true, true, true ]
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_iter2_0_mp-129_elastic_B222_dist03_3_2000_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7779/MD_2752402640170085491037779.json
null
{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}
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PO_5200916715465566487420628
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2025-04-16T18:20:07
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-80.554466
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CO_4282391324481026865372513
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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_6_2000_0" ]
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_5203600396185310137578028
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2025-04-16T17:59:53
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_1086665530805344573575596
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2025-04-17T17:35:57
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-316.641266
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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_1086672369905734494428976
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2025-04-16T15:43:51
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-166.851715
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Mo16
Mo
A
[ "Mo" ]
[ 1 ]
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16
1
0
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[ "Mo_iter_all_Mo_iter1_0_mp-129_elastic_B222_dist03_8_5" ]
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_1033900711253185226420322
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2025-04-16T18:01:36
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-74.290329
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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_T750_7_sc_elastic_B222_dist03_4_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
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PO_1034123231526564085085873
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2025-04-16T20:29:44
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-156.360367
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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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[ "Mo_iter_all_Mo_iter2_0_mp-129_elastic_B222_dist03_2_2000_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7779/MD_2752402640170085491037779.json
null
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PO_1087307090253832698262422
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2025-04-16T16:56:16
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-75.594017
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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_iter1_6_mp-1056004_elastic_B222_dist03_0_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
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