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list | names
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string | configuration_metadata_path
string | hash
string | configuration_metadata
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string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-04-16T21:43:25
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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A
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{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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| 2025-04-16T21:38:17
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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Nb12
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A
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| 1
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3374/MD_1881063074761894651153374.json
| null |
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PO_1000285320348649690072812
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| 2025-04-16T18:21:33
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.190518
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[
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0
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CO_4470911333372096275740396
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Nb
|
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A
|
[
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[
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| 3
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_1000776571676367728548925
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| 2025-04-16T20:33:21
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.209763
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[
[
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0
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1108133668801640061840545
|
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|
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[
true,
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true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
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[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1000875741816297040272415
|
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| 2025-04-16T17:29:28
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -19.74398
|
[
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[
-0.005817614380947399,
0.0010446565242989844,
-0.031063271866560695
]
] | null | null | null | null | null | null | 0.14131
| 0.14131
| null |
CO_3107510256996960493161839
|
3107510256996960493161839684776922757430310524590993309922471642367395841558063533832783704713272186209043294134427942834872402974186456156498753126171148
|
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|
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[
[
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0
],
[
-0.01342427,
1.73808332,
2.42515141
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"hcp"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
{"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1000856153603528548358808
|
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| 2025-04-16T21:28:46
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.195196
|
[
[
0,
0,
0
]
] |
[
[
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[
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],
[
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-0.010914208023612756,
-0.01598320379757788
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9633943985873150271165327
|
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] |
[
[
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0,
0
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] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1002972163709486353944531
|
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| 2025-04-16T17:24:18
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.176583
|
[
[
0,
0,
0
]
] |
[
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],
[
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0.0014353024130686726,
0.04680236786414654
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1037815239705001779823098
|
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0
],
[
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1.70372214913,
1.68625509451
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1003187556647597555636120
|
10031875566475975556361207930165306156813145874139551652253377738431496745253645211976346284277246957065969091352242532354259042719257732051334985003674205
| 2025-04-16T17:56:50
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.201416
|
[
[
0,
0,
0
]
] |
[
[
-0.013918903228596489,
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[
0.009471008472473423,
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],
[
-0.003958857049625455,
0.005876600025098786,
-0.004596373610998761
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1163881061826557806260181
|
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|
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[
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]
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[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1001216803706078747543473
|
10012168037060787475434731857811037985315576032515880065312777907205810835691721261941437384925568939912793968487567782585749163561191221352256394526410942
| 2025-04-16T15:45:10
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.205965
|
[
[
0,
0,
0
]
] |
[
[
-0.03156973972992807,
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[
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0.004259432818709042
],
[
-0.0017700961948785973,
0.004259432818709042,
-0.012599170751791596
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7342975836912639004656174
|
7342975836912639004656174497301225206758961725451008452581931627822917766312986960943966179707613983650735542809674669828638513666953649742529463412882656
|
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|
[
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0
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[
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0
],
[
1.505536532,
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1.66224338095
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1001620956027276897444287
|
10016209560272768974442870524211831752059659243164822830462450983437783577652406759755219766623692499165849624123914682668030924888810891578269596179125764
| 2025-04-16T17:07:04
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -80.884914
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0.02677103,
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],
[
-0.02677103,
0.05748238,
0.04051713
]
] |
[
[
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[
0.002114939705156597,
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0.001954696104875156
],
[
0.000981737524799739,
0.001954696104875156,
0.010202208032342942
]
] | null | null | null | null | null | null | 0.089596
| 0.059589
| null |
CO_7007700532384356582080461
|
7007700532384356582080461198516338698631334625031283736746165970701703137686352846842232935757979871009002746915453579120040792253962975221444183721384921
|
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|
[
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0.000137578978501
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[
0.0577111142171,
5.28300803886,
0.0613949946378
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[
0.0460378973951,
0.0260362514752,
5.2886187569
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[
[
0,
0,
0
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[
2.73422202,
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2.67507567
],
[
1.37002931,
2.65330796,
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[
4.05237685,
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[
0.03744673,
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[
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[
2.693857,
0.03011693,
1.32222348
],
[
2.71687595,
0.04313505,
3.96653285
]
] |
[
true,
true,
true
] |
Nb8
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"A15"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3149/MD_3143961682395066258923149.json
| null |
{"configuration_type": "A15", "hash": "3143961682395066258923149323550548594163518503106015888200870846596819648768357223914243655235437277053453608394132973112281839538416509479660733861303885", "id": "MD_3143961682395066258923149"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4921261152880238857213592
|
4921261152880238857213592320605467800547790498689936494541067513364837551427119778998237824231816412243808532255759111693996757570395578772067416624649809
| 2025-04-16T21:38:17
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -118.508847
|
[
[
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0.11873528
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[
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0.16171863,
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[
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[
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[
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[
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[
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[
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0.27788174
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[
0.51623503,
0.54115526,
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[
0.06171802,
0.10061744,
-0.09505587
],
[
-0.43208988,
0.04629314,
0.1010841
]
] |
[] | null | null | null | null | null | null | 0.784347
| 0.407175
| null |
CO_9601588258580185730033505
|
9601588258580185730033505440318905147141872765127190066987124579510504611274078775940468218766032625102562618050324560227887039367868400121855867764590896
|
3713985391169054069218051574681365298419472415834726297609893907251618068589039448254944250669294160437904046856483671466788868123304520864334376553173358
|
[
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0,
0
],
[
0,
2.86349408106,
0
],
[
0,
0,
4.67606528231
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] |
[
[
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[
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2.68550302,
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[
4.03766602,
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2.28036444
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[
1.33141638,
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2.32751745
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[
6.73189744,
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[
8.08018901,
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[
13.4799766,
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[
10.79431279,
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[
12.1302036,
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2.36417647
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[
9.44916039,
0.97246268,
2.36276022
],
[
14.70464205,
1.94700681,
2.32758527
]
] |
[
true,
true,
true
] |
Nb12
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_112"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0749/MD_7993757361121601531280749.json
| null |
{"configuration_type": "surface_112", "hash": "7993757361121601531280749589477986331944235227642691071623083504298798636090840042477615102866524359536993131537252341830819933180157184343254148377328148", "id": "MD_7993757361121601531280749"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4910887910283202921646224
|
4910887910283202921646224996498849029635203234520448225675227935424570445712894595053971926090834323300117629953681270260697935875663854278910318802649179
| 2025-04-16T18:45:49
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.157257
|
[
[
0,
0,
0
]
] |
[
[
0.05368051826087543,
0.0028762632597259794,
0.003029551528203905
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[
0.0028762632597259794,
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],
[
0.003029551528203905,
-0.00014430556344340473,
-0.034727291808965235
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7141656561300217841252409
|
7141656561300217841252409976848363340152968600586332917319727070915155546490363929775582196458674450392548767343487048512449000965586588948899940702678425
|
5375023933772828140323953554479644103323517607936323875648968465051926068000707409056118127604000710652988967669283185459227961314892707245303070483663151
|
[
[
3.56900370517,
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0
],
[
0.058311764462,
3.28351048937,
0
],
[
1.90192461834,
1.65547580875,
1.55721375282
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4904086257247795438365229
|
4904086257247795438365229396210218279541946989761836708776855844247326203945167275649583359938980946726172936963926930379762327937148935343864911655052077
| 2025-04-16T18:08:07
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.08842
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1119393768150427,
0.00495338613545349,
0.004583452607336414
],
[
0.00495338613545349,
0.0749111770710768,
-0.0020401130671655887
],
[
0.004583452607336414,
-0.0020401130671655887,
0.11628463386069267
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8493833549463539321200512
|
8493833549463539321200512653238708985471205206854807306199367821495383237311663419588550264102255542443160998256271133405456251968158621143135960314365718
|
9704183176797467189958193853182633541474461947652537783107698136492609050779142447927011040666724542737806810203973680971320695328074357943089254002155240
|
[
[
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[
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3.22844871279,
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],
[
-0.102962831213,
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3.58138304108
]
] |
[
[
0,
0,
0
],
[
1.69175718,
1.69595464,
1.89769225
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4933947458142705664610509
|
4933947458142705664610509121193633608698060327132429093519145529986377995918237322505470720744380616034399893344926330616406488374920022223636803015138886
| 2025-04-16T15:23:14
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.200182
|
[
[
0,
0,
0
]
] |
[
[
-0.019827826113310992,
0.002394661343945736,
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[
0.002394661343945736,
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],
[
-0.004484278460143262,
-0.011229019688876017,
0.008060538134396888
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3186686917597632754178101
|
3186686917597632754178101943367060087530306345241432107348113657443715895849926396062157309031063875827957933411304874079459202530420120676314941485833529
|
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0
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[
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1.69120175801
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4935729448105575206301593
|
4935729448105575206301593832424855475808029987035790057144570453542766338190599815885335904265722794885172402777084669070850715361855043265312087120169031
| 2025-04-16T18:24:27
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.192522
|
[
[
0,
0,
0
]
] |
[
[
-0.03149482896887008,
-0.001527478492838471,
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[
-0.001527478492838471,
0.004037126323043428,
0.015001253992842373
],
[
-0.0022205136274059895,
0.015001253992842373,
0.007987930340423072
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2462940360399098583372512
|
2462940360399098583372512744442497980409807767192544915088550674773786655554008710204961509140367968979326261084032767879243923970512925432664113959562145
|
6078773142504482964733377561104815877630609843978989493331539701041929213221077633637814960019511125034051990825133281753142135154646655258845685957443996
|
[
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0
],
[
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1.84448218643,
1.68463438358
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4939752943695949264574383
|
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| 2025-04-16T20:23:59
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.187676
|
[
[
0,
0,
0
]
] |
[
[
0.05543585519669255,
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0.0005184153664564183
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[
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],
[
0.0005184153664564183,
-0.00012021103510050218,
0.030058359661943417
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1335434883011977095268538
|
1335434883011977095268538125710862715710636078595341256457162576390189198081701302383951481745675029991230747020866104071405562512579086536277577452163264
|
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|
[
[
3.43117930913,
0,
0
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[
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3.36089188857,
0
],
[
1.64753066995,
1.73109963233,
1.64258216634
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4920102852528401070069251
|
4920102852528401070069251951322753215446165122443490483338108082551192267121438180556016708096342425701526242541683109314841485965408252002909186648096195
| 2025-04-16T18:27:12
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.167089
|
[
[
0,
0,
0
]
] |
[
[
-0.08719731862018229,
0.012417888391159513,
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[
0.012417888391159513,
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0.003235758931130658
],
[
-0.00612998134695863,
0.003235758931130658,
-0.07257081528387077
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4408922371704527182400044
|
4408922371704527182400044822844666716235686655849225451492825544061626111408244407823333431836914500944112170638834298285684293409543015451247133625147715
|
210354624572226414381833245584227848277895234428159002161937277295551367085808805396036896681591652864205831099721844222918194163507244354550691935253502
|
[
[
3.17343217037,
0,
0
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[
0.237810188301,
3.2953998682,
0
],
[
1.64419053708,
1.66995372376,
1.629348405
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1003710321519919153286206
|
10037103215199191532862067014621412329396472520034338167358238013836074379676542852733627953689270957606206449731429681932087613674952115766726099052272530
| 2025-04-16T21:13:01
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -19.313557
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.17023020321181784,
0.0010410849330492642,
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[
0.0010410849330492642,
0.1398368498025059,
-0.001749466297042562
],
[
-0.0011758651296888828,
-0.001749466297042562,
0.17090565064114024
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1316653703237252659601967
|
13166537032372526596019670613479376736269184483140080105848652323116759466078626533808980325940392157879008312554605122599471697997799707763344552184782733
|
7238381311465446618691038370201881907382247576381547522555096096335917966925684418301644695422927234853837875997499730499213160895948656053161275060549167
|
[
[
3.71803745857,
0.20332125525,
0.498336161579
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[
0.000530061159643,
3.30918208552,
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],
[
-0.436072202089,
-0.182157081038,
3.73834158073
]
] |
[
[
0,
0,
0
],
[
1.64124765,
1.66517313,
2.07571322
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1003994745960059240511013
|
10039947459600592405110139773678614599882744226342278961043500756826731608632749998722530504239018398362945724997034041874730591641413660526677698730573741
| 2025-04-16T16:41:55
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.202369
|
[
[
0,
0,
0
]
] |
[
[
0.0429607418286011,
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0.0019073316389277466
],
[
-0.0013890656192987437,
0.033196490105728844,
-0.0013600668001940946
],
[
0.0019073316389277466,
-0.0013600668001940946,
0.02605469375101048
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6792499531994170093023085
|
6792499531994170093023085188249717275000352148563219569537107784929018225880532973055396586553422224796253119120968177774879146674868771101671318158424318
|
693101812977816474102854952265537964305243565752832241131097850194712207127557259399056859294959621648193862398521340039543676791442159436407616452804973
|
[
[
3.39206778566,
0,
0
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[
-0.0323147902133,
3.34560897209,
0
],
[
1.71147065604,
1.64138001292,
1.64987426352
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1004151437274715956416883
|
10041514372747159564168839412256963476531038422568148810880817054953544564370232425077274919675981347158508646910674470837976901743535501320730672622512351
| 2025-04-16T16:08:33
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -121.625259
|
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
-1.10159317,
1.09889164,
0.09921434
],
[
-0.4456289,
-0.80668648,
0.64878641
]
] |
[] | null | null | null | null | null | null | 1.559139
| 0.744748
| null |
CO_7758199373043169100637831
|
7758199373043169100637831148508353284095444043235381456100330600403894915101204820877458876875981882634623867604823923568416080980985134458812162180460268
|
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|
[
[
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0
],
[
0,
4.6775383328,
0
],
[
0,
0,
3.30751907079
]
] |
[
[
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[
2.35912748,
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0.02436347
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[
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[
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1.7125334
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[
4.64789385,
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[
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[
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[
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[
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[
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[
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[
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Nb12
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A
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data/MD/6278/MD_8187928883878227384086278.json
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PO_1004314431470849452134201
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DS_tbpx3pawtlgt_0
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VASP
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Nb2
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A
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data/MD/7394/MD_1272092976825036059217394.json
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| 2025-04-16T17:48:35
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DS_tbpx3pawtlgt_0
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VASP
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Nb8
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A
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data/MD/3149/MD_3143961682395066258923149.json
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PO_1006442633355849608406667
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| 2025-04-16T18:04:13
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_1214259556229620184568170
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Nb2
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Nb
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A
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1005302385514091178452083
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| 2025-04-16T21:30:02
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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DS_tbpx3pawtlgt_0
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DS_tbpx3pawtlgt_0
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CO_2408452918642932015127424
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true,
true,
true
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Nb54
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Nb
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A
|
[
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 54
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6382/MD_9956398272747366291036382.json
| null |
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PO_4966894032763138880730962
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| 2025-04-16T18:24:30
|
DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -10.187243
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[
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0,
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| 0
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CO_9462740014078779465320797
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[
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true
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Nb
|
Nb
|
A
|
[
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4966321179694786596540538
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| 2025-04-16T16:08:05
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.21304
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[
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0
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0,
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| 0
| null |
CO_1031169233252576269157991
|
1031169233252576269157991747830206856777336799168796365239425233017445079221772496658399968389927815899905476435603623872192351258895127607261010149675515
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[
true,
true,
true
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Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4970890423953683475134291
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| 2025-04-16T15:44:09
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.371165
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[
[
0,
0,
0
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[
0,
0,
0
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[
0.00908397824001098,
0.0019831102693381214,
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1046733752678693868898842
|
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|
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|
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[
[
0,
0,
0
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[
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1.70948578
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1008508023446279739099901
|
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| 2025-04-16T18:54:22
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.20155
|
[
[
0,
0,
0
]
] |
[
[
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[
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],
[
-0.010361827656515436,
0.005263284297451927,
0.0007549454125676586
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1190555689352064451729984
|
11905556893520644517299843809484315154153712138678133506000038803760893179532853874695042023806981276119162536683426844899610801908036690880821647171296196
|
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|
[
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0
],
[
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1.68230410741
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4990729056267721791437372
|
4990729056267721791437372617252293601246113269701548729241064388401286114542371543592666638525712183947913931364052044877417696377870982294399952909666426
| 2025-04-16T15:43:08
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.899581
|
[
[
0,
0,
0
]
] |
[
[
0.03197541680791446,
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[
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],
[
-0.0023583770172074534,
0.003921015029455913,
-0.0019962632761454475
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9635110575782140409237258
|
9635110575782140409237258455610034818557732146281016980108372496053782828367435152659377586322479082983693337108663455225526066296234769215165230210654916
|
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|
[
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[
[
0,
0,
0
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] |
[
true,
true,
true
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Nb
|
Nb
|
A
|
[
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4993082233228129087357795
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| 2025-04-16T16:08:59
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.171794
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[
[
0,
0,
0
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[
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| 0
| null |
CO_1012502323743474843831834
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[
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true
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Nb
|
Nb
|
A
|
[
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[
1
] |
[
41
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_1006977416442237835176189
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| 2025-04-16T16:55:24
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -118.394534
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[
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0.34876604
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[
0.01822008,
0.31395715,
-0.21736916
]
] |
[] | null | null | null | null | null | null | 0.610008
| 0.395822
| null |
CO_1338199993435055426985599
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[
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[
true,
true,
true
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Nb12
|
Nb
|
A
|
[
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[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1006777784950339759911821
|
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| 2025-04-16T15:18:28
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.1905
|
[
[
0,
0,
0
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] |
[
[
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],
[
-0.011762664624703548,
0.0106944237530021,
-0.011594913400226068
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2610618683406308547621555
|
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|
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[
[
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1007152455488515483633087
|
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| 2025-04-16T20:27:55
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -118.487341
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[
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[
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[
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[
-0.15001539,
-0.16699978,
-0.0677893
]
] |
[] | null | null | null | null | null | null | 0.638444
| 0.324804
| null |
CO_9808255744123383099573731
|
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0
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[
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[
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[
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[
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[
11.60239827,
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],
[
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]
] |
[
true,
true,
true
] |
Nb12
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_110"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0195/MD_4327331881673786914480195.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1009624472398089049198340
|
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| 2025-04-16T21:17:28
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.206673
|
[
[
0,
0,
0
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] |
[
[
0.00786539939877033,
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[
0.003653471068050142,
-0.004871700559519366,
0.019393592008923988
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5749754383206286239077358
|
5749754383206286239077358347896361821605644254759159021531527735934867094627636072929361400905227314460986657249744591616933877700343069460436748994525375
|
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|
[
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[
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]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4973474749178573161481185
|
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| 2025-04-16T15:09:28
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.340738
|
[
[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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[
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],
[
-0.0063579645076284165,
0.004623107149259522,
-0.06197203365786282
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4659657704042547321568449
|
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|
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|
[
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[
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] |
[
[
0,
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0
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[
1.52370514,
1.59289652,
1.64038162
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
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PO_4974116923130469332056931
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| 2025-04-16T20:47:06
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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true
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Nb8
|
Nb
|
A
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[
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[
1
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41,
41,
41,
41,
41,
41
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| 1
| 3
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[
1,
1,
1
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[
"A15"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3149/MD_3143961682395066258923149.json
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PO_4984754089652789411385642
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| 2025-04-16T17:06:25
|
DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_8159944181531266655225571
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[
true,
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true
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Nb12
|
Nb
|
A
|
[
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[
1
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[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"gamma_surface"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6278/MD_8187928883878227384086278.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4984872887517962094921091
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| 2025-04-16T18:29:58
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.894947
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[
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0
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| 0
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CO_8555567164726491314428132
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
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[
1
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[
41
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| 1
| 3
|
[
1,
1,
1
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[
"fcc"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4984504343190804900905510
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| 2025-04-16T16:46:49
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -118.501037
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[
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[] | null | null | null | null | null | null | 0.724857
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CO_6517411017887477762268861
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[
true,
true,
true
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Nb12
|
Nb
|
A
|
[
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[
1
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[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_112"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0749/MD_7993757361121601531280749.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4977234251556665472505450
|
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| 2025-04-16T22:03:29
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -537.625158
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[
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CO_9675848457691542146083461
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Nb53
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Nb
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A
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/3010/MD_5234734523757151295413010.json
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PO_4989365759856855037521097
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| 2025-04-16T19:57:19
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
| -20.291541
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[
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0,
0,
0
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0,
0,
0
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CO_9930028569445250180944660
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[
true,
true,
true
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Nb2
|
Nb
|
A
|
[
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[
1
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[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
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PO_4988815113813843640013228
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| 2025-04-16T18:45:21
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -6.53878
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[
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0
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0
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[] | null | null | null | null | null | null | 0.215815
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CO_4142535072374062358590273
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[
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[
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[
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true
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Nb2
|
Nb
|
A
|
[
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[
1
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[
41,
41
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/8042/MD_3665156541636526551758042.json
| null |
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|
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|
PO_4996466897262530633253847
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| 2025-04-16T21:51:00
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.17465
|
[
[
0,
0,
0
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[
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0.0021240742536247736,
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| 0
| null |
CO_1110024906875210263088750
|
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|
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|
[
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[
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[
[
0,
0,
0
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] |
[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4994880072826921650436968
|
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| 2025-04-16T16:48:31
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.187381
|
[
[
0,
0,
0
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] |
[
[
0.014701432410287471,
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[
0.004601313790433253,
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0.05573984088947196
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3258014413158625293467687
|
325801441315862529346768761320248004128133236900257971767830517379365623429136751108935969492060492516724188388265948244185658932616328757066152007916339
|
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|
[
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0
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[
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1.74698349556
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4997496337564911469343453
|
499749633756491146934345360950702228455893591128183635927150333538667525540148448711467610164068091834883539358523931387729119555368716368993023039120930
| 2025-04-16T21:37:17
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.427153
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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],
[
0.0006826031386321516,
0.0015388474703665258,
-0.006478204921526624
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4473626336694171170716332
|
4473626336694171170716332958730266584125176598644575136734304958377707834519648571088784284572797805584518031551786962777050805094676984617137053295764982
|
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|
[
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[
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[
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] |
[
[
0,
0,
0
],
[
1.58302221,
1.69188774,
1.73724499
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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PO_1010896129153069980982385
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| 2025-04-16T21:23:51
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DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
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Nb2
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Nb
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A
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[
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[
1
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[
41,
41
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_1011041565839517206264313
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| 2025-04-16T17:25:54
|
DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -537.646835
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[] | null | null | null | null | null | null | 1.050293
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CO_9369590237547890637276995
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[
true,
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true
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Nb53
|
Nb
|
A
|
[
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[
1
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4466727229948319149547637
|
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| 2025-04-16T21:22:40
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.178241
|
[
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0,
0,
0
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[
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] | null | null | null | null | null | null | 0
| 0
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CO_1630513627081432261043533
|
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[
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[
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true
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Nb
|
Nb
|
A
|
[
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_1009929129754540370972510
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| 2025-04-16T21:56:50
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.994239
|
[
[
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0,
0
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| 0
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CO_2923673001973899061503736
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[
[
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[
true,
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true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1009978862730228255615341
|
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| 2025-04-16T18:25:21
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -1,179.082735
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| 1
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data/MD/5067/MD_1007992034531344074275067.json
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PO_1010052914959240569048230
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| 2025-04-16T16:29:35
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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Nb2
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A
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| 1
| 3
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1010280931278981487249944
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| 2025-04-16T21:38:17
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_1130773681599391427461896
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Nb
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A
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1010353788121803170618488
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| 2025-04-16T19:02:16
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 1.462616
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| null |
CO_1474892151496946636886475
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[
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true
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Nb53
|
Nb
|
A
|
[
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1
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41,
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41,
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| 1
| 3
|
[
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1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
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PO_1010496562791813492612285
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| 2025-04-16T21:43:16
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.179615
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[
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0
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| 0
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CO_1037339841102633730355678
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Nb
|
Nb
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A
|
[
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[
1
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[
41
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| 1
| 3
|
[
1,
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1
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1012427110229499621580382
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| 2025-04-17T18:37:27
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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Nb
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Nb
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A
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| 3
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data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_1012590096023278338874047
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| 2025-04-16T21:13:40
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DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -10.12592
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CO_5434343246325393396173084
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Nb
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Nb
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A
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_1012806167209852945298159
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| 2025-04-16T21:56:50
|
DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -537.461766
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[] | null | null | null | null | null | null | 1.252541
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CO_1200289056836439713794125
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Nb53
|
Nb
|
A
|
[
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[
1
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41,
41,
41,
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] | 53
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
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|
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PO_4448992274668484452072226
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| 2025-04-16T16:33:27
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.164697
|
[
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0
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[
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| 0
| null |
CO_6088650621048225399607037
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Nb
|
Nb
|
A
|
[
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[
1
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[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4454974367195695455798585
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| 2025-04-16T15:44:40
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.169452
|
[
[
0,
0,
0
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| 0
| null |
CO_1477436843388349390095304
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true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4447140045458470371470810
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| 2025-04-16T20:09:39
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -80.896054
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[
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CO_2693239282917034394679300
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[
true,
true,
true
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Nb8
|
Nb
|
A
|
[
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[
1
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[
41,
41,
41,
41,
41,
41,
41,
41
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"A15"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3149/MD_3143961682395066258923149.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4471755937761459551905776
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| 2025-04-16T16:48:35
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -80.499262
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[
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| 0.269745
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CO_3361841293257046583409285
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[
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[
true,
true,
true
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Nb8
|
Nb
|
A
|
[
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] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"A15"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3149/MD_3143961682395066258923149.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4472930451116687210482201
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4472930451116687210482201053484233866032176065382473629850007568448246788377219650432694097497901551379830590158737612288771724728297721352232519153623422
| 2025-04-16T18:31:03
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -79.719524
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[
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0,
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0
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0,
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[
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| 0.180414
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CO_3373629630893879906017668
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[
2.84456973,
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3.95523643
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] |
[
true,
true,
true
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Nb8
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"A15"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3149/MD_3143961682395066258923149.json
| null |
{"configuration_type": "A15", "hash": "3143961682395066258923149323550548594163518503106015888200870846596819648768357223914243655235437277053453608394132973112281839538416509479660733861303885", "id": "MD_3143961682395066258923149"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4472541693162749827525922
|
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| 2025-04-16T20:44:11
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.354559
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1315186481315863991098414
|
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|
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|
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[
[
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0
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[
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]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1051920852643135009614253
|
10519208526431350096142530389243679589548141971439289199197923486237148830557072514707027694710162045021337815280017722601023006015997373905363459189678546
| 2025-04-16T20:11:48
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -521.485011
|
[
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CO_1152474026745459757067129
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true,
true,
true
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Nb54
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Nb
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A
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[
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1
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 54
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/6382/MD_9956398272747366291036382.json
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PO_1014299739687344807411372
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| 2025-04-16T16:49:48
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DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.697036
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[
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0,
0
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[
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0
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[] | null | null | null | null | null | null | 12.01897
| 12.01897
| null |
CO_7215969880653163573005121
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[
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true
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Nb2
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/8042/MD_3665156541636526551758042.json
| null |
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|
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PO_1014446988122953143940713
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| 2025-04-16T20:41:37
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.152902
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[
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0,
0,
0
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0.0015979032253746557,
0.08621690248561262
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_8121538670438232724788183
|
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|
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[
[
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[
true,
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true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1051495478159454983104446
|
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| 2025-04-16T16:29:11
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.198795
|
[
[
0,
0,
0
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[
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[
-0.0015992339650524098,
0.005487242539827301,
0.00954947006551159
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9037685780753851847669805
|
9037685780753851847669805481459739268807310308662902410719793728225883711369174012727109514312034560476973553829750850950586558278186575547710143881602323
|
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|
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0
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[
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1.66216820672
]
] |
[
[
0,
0,
0
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] |
[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1050383566789316386779277
|
1050383566789316386779277706153542974079564368395247272436802679985874099714430310629955832356281483034870823512155998715213235948046902643172870586716671
| 2025-04-16T21:30:02
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.180435
|
[
[
0,
0,
0
]
] |
[
[
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[
0.025241684515283268,
-0.005991078571081133,
-0.04532995649614362
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1128530391822789476961469
|
11285303918227894769614695336747337699578370898311256012805939828508357081920719682295576771113952744862754025044113194848879330519840115988494654260179646
|
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|
[
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0
],
[
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1.58151749292
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1013105634768493929290793
|
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| 2025-04-16T20:46:51
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.177534
|
[
[
0,
0,
0
]
] |
[
[
0.05582413231408395,
0.0028047131643690443,
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[
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],
[
-0.0028851222580503315,
-0.0033261267583202248,
0.061779901020486035
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4802141962994205009330268
|
48021419629942050093302683213718667041338301326184101068046634893357447325497819118501792808933503050628201359529468659328211506475552585994127772625902
|
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|
[
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[
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] |
[
[
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0
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] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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A
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1013702440350922975056302
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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data/MD/4823/MD_7046277910551426687104823.json
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PO_1013868816428926177437446
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| 2025-04-16T15:44:09
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DS_tbpx3pawtlgt_0
| 1
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VASP
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Nb2
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Nb
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A
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[
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[
1
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[
41,
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| 1
| 3
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[
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/7781/MD_9319549970378023349687781.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_1014997699835498667537990
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| 2025-04-16T18:22:24
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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Nb6
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Nb
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A
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1
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[
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41,
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| 1
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1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7700/MD_1175318663105323897157700.json
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PO_1050119664133232057205983
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| 2025-04-16T17:29:14
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
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[
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| 0
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CO_7343652127091750214052889
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Nb
|
Nb
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A
|
[
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[
1
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[
41
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| 1
| 3
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[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1051871525224227432417770
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| 2025-04-16T21:37:22
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.193837
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[
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[
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| 0
| null |
CO_2750592887332164537666539
|
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|
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[
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[
true,
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true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
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[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_1014934614443645328022856
|
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| 2025-04-16T16:33:14
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.227312
|
[
[
0,
0,
0
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[
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| 0
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CO_6022174825062869936526709
|
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[
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/9758/MD_6783397796329532213199758.json
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PO_1050818330928819165378392
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| 2025-04-16T15:23:03
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DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
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CO_5390994153075123849578993
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Nb
|
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|
A
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| 1
| 3
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
| null |
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PO_4485184081904244849001910
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| 2025-04-16T17:19:02
|
DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
| -20.390021
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| 0
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CO_6514549839283920377169299
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Nb2
|
Nb
|
A
|
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[
1
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[
41,
41
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| 1
| 3
|
[
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1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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PO_4484420479602913306557233
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| 2025-04-16T18:43:09
|
DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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| 0.236516
| null |
CO_5162273702502181161944449
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Nb2
|
Nb
|
A
|
[
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[
1
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[
41,
41
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| 1
| 3
|
[
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1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
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|
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PO_4493052064733083656500628
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| 2025-04-16T21:52:07
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.154473
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[
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| 0
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CO_6040044281506674880780683
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Nb
|
Nb
|
A
|
[
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4498409274829268317403099
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| 2025-04-16T21:30:02
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -1,188.223135
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PO_4498081675820670637086786
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| 2025-04-16T21:37:22
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_9858649467166706813526761
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A
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0092/MD_3899010675055765347650092.json
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PO_4476829906133388568307489
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| 2025-04-16T17:12:12
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_4670378885449731397592683
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Nb
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A
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0092/MD_3899010675055765347650092.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4475814548152003427575154
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| 2025-04-16T18:33:20
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_6208836324140004999577844
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data/MD/6773/MD_1290395150739458104346773.json
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PO_4474150316713380078687982
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| 2025-04-16T16:29:25
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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A
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4477873128106532947207564
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| 2025-04-17T18:06:06
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_1094950093275965412529895
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Nb2
|
Nb
|
A
|
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1
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[
41,
41
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| 1
| 3
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1,
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data/MD/2770/MD_9785073725370572482662770.json
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PO_4481355433551927409156878
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| 2025-04-16T18:09:14
|
DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.83615
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CO_9673852776377509021390308
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Nb12
|
Nb
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A
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1
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41,
41,
41
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| 1
| 3
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1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/9735/MD_4659839076329245619199735.json
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|
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PO_4529864898033854832058646
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| 2025-04-16T16:05:52
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.162022
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[
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0
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CO_6551377399278767244077121
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Nb
|
Nb
|
A
|
[
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[
1
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[
41
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| 1
| 3
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1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4529266352143528291383567
|
4529266352143528291383567499963123346346982485807309517821117712843091613883070367008327686185874379466870366572355858639112308323753805880474802379853136
| 2025-04-16T16:09:11
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.790184
|
[
[
0,
0,
0
]
] |
[
[
0.09737567155504649,
-0.00579811560061762,
-0.002127360083618613
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[
-0.00579811560061762,
0.09939037362841757,
0.014212164903906851
],
[
-0.002127360083618613,
0.014212164903906851,
0.11010280540838022
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1109782731514497962585172
|
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|
6260333601890498674210023858786693596451887861370241308456862419958569317595357400066180294722836561285021477494864669813966726174878029125703963868392280
|
[
[
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0.0434338384514,
2.33874936413
],
[
2.13952695423,
2.280731115,
-0.181756295244
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1015328433805753728147200
|
10153284338057537281472005936066796883394149883455284810019613638922632360669082615349800917221746292194164267423741127961378055137656343633130156155843435
| 2025-04-16T16:30:05
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.180204
|
[
[
0,
0,
0
]
] |
[
[
-0.05185938755522604,
0.0005569411876419109,
0.003651645501530481
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[
0.0005569411876419109,
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0.0026204639273171796
],
[
0.003651645501530481,
0.0026204639273171796,
0.00030169621983265594
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3810663003792909595201350
|
381066300379290959520135029304981508201861840692517044125390918134356243258152122771745179777087750494155121575600463280672466638002396674501835842643709
|
8446746959804460094412609997651173743516332041293967351007129036433036714445939057972944741867110174062927055975818880733084049062898158646022731767859069
|
[
[
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0,
0
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[
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3.16064713604,
0
],
[
1.63134853211,
1.61358060386,
1.71789213155
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1052402499777922967342453
|
10524024997779229673424535413151519805148447217454326951065813092042907813916066347000138819140997545643941382207963697105005855614596191334460999947516862
| 2025-04-16T15:44:44
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.177186
|
[
[
0,
0,
0
]
] |
[
[
0.04672282566612119,
-0.013985185115719499,
-0.0010983339396909819
],
[
-0.013985185115719499,
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],
[
-0.0010983339396909819,
-0.0017814971476597297,
-0.0006720862956188895
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1505072746590554412699987
|
1505072746590554412699987806716252101210022427092752999851381242918209168941129649133221734214182065557040250828848971777881790605730999898016597681177038
|
4011900005739303824310616352854302753591927848890294117248844370391493346685336386821574571288819581626474010110867622596541240194846221539574618169549720
|
[
[
3.44405436333,
0,
0
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[
3.11046481251,
3.40241649317,
0
],
[
1.52296242844,
1.65352689285,
1.59640202032
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1015144130865517553236730
|
10151441308655175532367300074772035661572555467891407394081745382348065952820174339488681051371409140479432799528865801944324734087482436045439303391286659
| 2025-04-16T21:13:01
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.158354
|
[
[
0,
0,
0
]
] |
[
[
-0.1056433954425279,
-2.496603650355456e-11,
0.008648781139446142
],
[
-2.496603650355456e-11,
-0.06455566725715009,
1.8724527377665922e-10
],
[
0.008648781139446142,
1.8724527377665922e-10,
-0.06033820941170461
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7059770363318536760524242
|
7059770363318536760524242100320534792636642847887354277869964919204279040538108689232690336908444726985608880242558429269337960565731652969044926136960672
|
885035931271169560895774036813580060264543132446186995658281441095802254624791682553449967974922971434382957347863953858952100525804494126476034459695913
|
[
[
3.10903628395,
0,
0
],
[
0,
3.30648092921,
0
],
[
1.6532404594,
1.6532404594,
1.6532404594
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4561035089314221562635020
|
4561035089314221562635020800441467611388827592938311098542865811338060089734434140650617953467057500676465613374027361021027598334637421169346479198266334
| 2025-04-16T21:27:46
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.171463
|
[
[
0,
0,
0
]
] |
[
[
0.06260338777738884,
-0.0006849036964805474,
0.002074298649008599
],
[
-0.0006849036964805474,
0.035700161871937544,
0.000318435223293579
],
[
0.002074298649008599,
0.000318435223293579,
0.06442168452603095
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9738418124960460671132993
|
9738418124960460671132993128026132187509717989120079907683136426302768382981791093643712337527414192389509129385410287468580035558787808910228813421426211
|
2737446643048455949626121060311687490153421522389689349976432797785682838591967268241474988417723032305992254004479593340072200034064014060205625723625735
|
[
[
3.44503359308,
0,
0
],
[
0.00813812168005,
3.22971111197,
0
],
[
1.75307057002,
1.57212192094,
1.72327872696
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4561765326061609983600185
|
4561765326061609983600185649444039861754037003198469049217278030838305884587990591367444613773096961596516790463789879548977857513913625919532603976486178
| 2025-04-16T16:52:27
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.175493
|
[
[
0,
0,
0
]
] |
[
[
0.05691474862750335,
0.003657233324920648,
0.00570170032531782
],
[
0.003657233324920648,
0.028651567414003962,
0.00044006735639892837
],
[
0.00570170032531782,
0.00044006735639892837,
0.05918166298224074
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1133789496985090315452317
|
11337894969850903154523179948842609136397415122421012335436753654725216284993492434938370154410935541312366132639141561133925496866410812675182586781926664
|
7076052047715609178364404324853587750996575564013654504850611454282158900769930806867277491561578306670598874481998721873381019121921983713386044249491928
|
[
[
3.42389736894,
0,
0
],
[
0.236609521533,
3.22971111197,
0
],
[
1.89006698921,
1.59726038499,
1.72431452192
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4558701394655532060188411
|
455870139465553206018841165396771063152178401356274530784911836634892109294895139793170840191020413666099727206617134934535518332215982056244515474833503
| 2025-04-16T18:36:30
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.191716
|
[
[
0,
0,
0
]
] |
[
[
-0.06318261487875103,
-0.0009569433669742448,
-0.00037493106078411803
],
[
-0.0009569433669742448,
-0.03344182697737278,
0.002575258755144596
],
[
-0.00037493106078411803,
0.002575258755144596,
-0.051555846332818005
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6744610913061671381180308
|
6744610913061671381180308277310173535526598059187580624500914706213378373878451602695702451997325524137607885837756475087052248175674388174529758843140121
|
9491042676660949049203981874042676919878669726957504138336053178367184862439082618021423816986122153941379226413382805354559122180584866110739504293092017
|
[
[
3.20113308675,
0,
0
],
[
-0.015162550393,
3.32832297601,
0
],
[
1.58918222803,
1.69621630807,
1.62716424606
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4550128902881481722964311
|
4550128902881481722964311472400696983533128549063405893617532849950023953898617628579479010787785645642871813067199377296362169291022362850988478674447359
| 2025-04-16T16:07:30
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.912122
|
[
[
0,
0,
0
]
] |
[
[
0.04223008100453914,
-0.005820797151140112,
-0.009192833897829602
],
[
-0.005820797151140112,
0.04568243706704686,
-0.00702748238481453
],
[
-0.009192833897829602,
-0.00702748238481453,
0.08866612023026639
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2534223487348235202842706
|
2534223487348235202842706076328307993354025245537300895496107709537355227333792905368916573919890551533884501826570510712426776104927870314277267623357226
|
375871650287821377257802833069551532942720267333213876795113768067007959885290829909723851328036480092575855100215986682061066207492183905337031431616292
|
[
[
0.215813535598,
2.20229159427,
2.04608539269
],
[
2.34928373013,
-0.219227238318,
2.24234208627
],
[
2.28423452812,
1.91679023862,
0.143225206439
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
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