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

Dataset card Data Studio Files
xet
Community
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last_modified
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2025-04-16T18:44:19
DS_bjkftn0ug9r3_0
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VASP
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Mo8
Mo
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2025-04-16T16:31:58
DS_bjkftn0ug9r3_0
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2025-04-16T17:08:25
DS_bjkftn0ug9r3_0
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2025-04-16T18:24:08
DS_bjkftn0ug9r3_0
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2025-04-16T16:23:37
DS_bjkftn0ug9r3_0
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2025-04-16T17:20:25
DS_bjkftn0ug9r3_0
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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_iter2_6_mp-1056004_elastic_B222_dist03_1_2000_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5398/MD_1046169666361240662445398.json
null
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PO_4886937274492802414162127
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2025-04-16T17:11:24
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-127.250999
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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_3_11" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_4899833848238809896854098
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2025-04-16T18:35:01
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-68.366142
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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_3" ]
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_4899406756843959762432085
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2025-04-16T21:13:01
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-74.901543
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true
null
null
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2.083976
0.959586
null
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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_T750_6_mp-1056004_elastic_B222_dist03_2_0" ]
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_4898602341799647385784750
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2025-04-17T17:56:16
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-82.275566
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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_iter0_T3000_7_sc_elastic_B222_dist03_9_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5202/MD_1086845055867124744315202.json
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4903301731981628321188015
4903301731981628321188015350386586783667664841161560030303462329699307077771211991569011358100317599485009964866010071094524180519071197049012083158887597
2025-04-16T20:07:31
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-151.302505
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Mo15
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
15
1
0
[ 0, 0, 0 ]
[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_vacancies_Vac_0_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_4907816599668336614826050
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2025-04-16T17:07:20
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-109.831917
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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_interOh_6" ]
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_4907512668932213884414661
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2025-04-16T16:24:43
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-83.472679
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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_6_mp-1056004_elastic_B222_dist03_9_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1426/MD_1546279540348808226191426.json
null
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PO_4911520533467298815652634
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2025-04-16T17:45:01
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-160.980911
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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_iter1_0_mp-129_elastic_B222_dist03_4_3" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6994/MD_1218455025909496628366994.json
null
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PO_4890164661450817908679371
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2025-04-16T21:27:46
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-71.687454
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Mo7
Mo
A
[ "Mo" ]
[ 1 ]
[ 42, 42, 42, 42, 42, 42, 42 ]
7
1
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[ "Mo_iter_all_Mo_iter2_7_sc_vacancies_Vac_0_2000_8" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/2169/MD_5038272108731326564792169.json
null
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PO_4892645490927906429956108
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2025-04-16T18:01:36
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-312.118225
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Mo32
Mo
A
[ "Mo" ]
[ 1 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/3732/MD_3822345200460885929033732.json
null
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PO_4894833137711468997166754
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2025-04-16T17:32:32
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-328.976105
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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_9_13" ]
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_4896982671789554518237913
4896982671789554518237913119215011383763538808017038448589687324846151944297673933898914314189886154211543226682625571885688445247775493580129782049364302
2025-04-16T22:03:29
DS_bjkftn0ug9r3_0
1
VASP
DFT-PBE
-317.526367
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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
{"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"}