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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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| 2025-04-16T17:20:25
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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 | 1.073038
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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,
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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/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"}
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PO_4530941586802810326317090
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| 2025-04-16T16:57:14
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
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Nb2
|
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
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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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PO_4530876527309271536146415
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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| 2025-04-16T17:21:42
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DS_tbpx3pawtlgt_0
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VASP
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data/MD/0237/MD_7940789923608474251760237.json
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DS_tbpx3pawtlgt_0
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VASP
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A
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PO_1016605819151194492816762
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| 2025-04-16T21:43:25
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DS_tbpx3pawtlgt_0
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VASP
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CO_1242103558892151106834499
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/3010/MD_5234734523757151295413010.json
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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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/0237/MD_7940789923608474251760237.json
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PO_1054841672053316036264960
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| 2025-04-16T20:49:43
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DS_tbpx3pawtlgt_0
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VASP
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Nb128
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A
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/4823/MD_7046277910551426687104823.json
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PO_1054834995331924773629130
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| 2025-04-16T21:21:56
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DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
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CO_1350490197816600594311015
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Nb
|
Nb
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A
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1
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| 1
| 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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PO_1016807670192824039431681
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| 2025-04-16T21:23:51
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.198934
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[
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0,
0
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| 0
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CO_3698914508216945578892509
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Nb
|
Nb
|
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
|
data/MD/0237/MD_7940789923608474251760237.json
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|
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PO_1055673152595023064892362
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| 2025-04-17T18:26:41
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.292836
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[
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| 0
| null |
CO_7686633683287666556125942
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[
true,
true,
true
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Nb2
|
Nb
|
A
|
[
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[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
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PO_1016047210626017565245029
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| 2025-04-17T18:48:22
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -80.853388
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| 0.040715
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CO_6314241256120043497675562
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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
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[
"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"}
|
PO_1016218894371775297685140
|
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| 2025-04-16T18:46:47
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -19.733419
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[
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] | null | null | null | null | null | null | 0.117744
| 0.117744
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CO_3993853476296867476714673
|
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0.0300703999092,
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[
[
0,
0,
0
],
[
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1.69499581,
2.40276678
]
] |
[
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_4584718412601816322120625
|
4584718412601816322120625514537343946895150309546251946799333206682182103502202188382481877384721601175636333159089215281926635005265684279682104765897486
| 2025-04-16T17:15:37
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.179369
|
[
[
0,
0,
0
]
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[
[
0.0469433034870259,
0.0007976697596289309,
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-0.008892976957133682,
0.06291660264619266
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1030264929668110563566859
|
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0
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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_4597638139325448888768162
|
4597638139325448888768162408080786653383958731894270027115862554455563798329067659310547542300420045432098482656940363481343178236987616342919465838271546
| 2025-04-16T18:54:19
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.22191
|
[
[
0,
0,
0
]
] |
[
[
-0.008827572632392517,
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0.003483422774710067
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[
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],
[
0.003483422774710067,
0.002092075634160233,
-0.01714707653536499
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3796566588355840754800921
|
3796566588355840754800921800544967931207109178861695959102471207401785253145637635847125239165872275602676273120478220014633198089971773326035660178421351
|
4771949143269329765455275875277624845481978025379737478462461530651659313820460599838366054015416007322996056612719592755064922220255155681608778714476090
|
[
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[
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2.68741864629
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] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"sc"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/9758/MD_6783397796329532213199758.json
| null |
{"configuration_type": "sc", "hash": "6783397796329532213199758194928353469298580890112742878454129564930947472718137965839988918508871048156634371095323278482602635024000990737089381091072240", "id": "MD_6783397796329532213199758"}
|
{"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_4597223648072582043923269
|
4597223648072582043923269081964123798731546149175981317162356152064029190847921121134791544940276239353690429075446147579910754371740936372545019071562532
| 2025-04-16T18:56:45
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.384065
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
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],
[
-0.008611890387658595,
-0.002668754283698506,
0.005145037340432263
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1053515322286391398516590
|
10535153222863913985165902032482331575557916690870908805198169771793645591697034598904547529244403345864079841527429309494016014035964208159559160357997210
|
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|
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[
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[
[
0,
0,
0
],
[
1.712184,
1.51583543,
1.56941614
]
] |
[
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_4597860909030544504947417
|
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| 2025-04-16T15:09:30
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -80.454864
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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[
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0.28084763
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[
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[
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[
0.33265777,
0.22916059,
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],
[
-0.33265777,
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0.00528908
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] |
[
[
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0.021362102614469
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[
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[
0.021362102614469,
-0.01870247619458529,
0.01173874237449489
]
] | null | null | null | null | null | null | 0.403985
| 0.293475
| null |
CO_2760508160735772683636774
|
2760508160735772683636774387926820439645210179905549107773650796114484672573807317015392129110886327995984919583790845180566979106799982125576218964370395
|
5582743965964215649405426325591613023972551706598402358238939498984102449835802494958105199722664659479211047634529706112835573046210184553421326216655199
|
[
[
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0.202922520366
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[
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5.37045939508,
-0.394622764704
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[
0.479284954943,
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5.36066024815
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[
[
0,
0,
0
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[
2.66605683,
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2.58448001
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[
1.11889308,
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[
3.73393561,
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[
0.14532838,
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[
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[
2.73486377,
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1.44162633
],
[
2.97450625,
-0.25838504,
4.12195645
]
] |
[
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_4592872936264010232481891
|
459287293626401023248189149702478035746483291361424492947171372851594645456410068568616120838953796437764954080156889491130942991228770349823963185693648
| 2025-04-16T16:07:10
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -118.433895
|
[
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0.335993,
0.35157515
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[
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0.39889703,
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[
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[
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[
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[
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[
0.00206827,
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[
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[
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0.17712046
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[
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[
0.12405541,
0.19018549,
-0.21212831
],
[
0.26435393,
-0.1224402,
0.52701161
]
] |
[] | null | null | null | null | null | null | 0.602176
| 0.401046
| null |
CO_1224953701381741579641625
|
12249537013817415796416253833179279903682896735671760040446086305845389964977270179715948248863706249496142304951207748959355242412964013295177596329205762
|
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|
[
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0,
0
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[
0,
4.67606528231,
0
],
[
0,
0,
3.30647807386
]
] |
[
[
0.14837325,
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[
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[
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[
0.1160862,
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[
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[
7.00888239,
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[
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[
4.72925553,
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[
9.29241769,
0.07614713,
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[
11.53503145,
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[
11.52117072,
0.01636277,
1.61689172
],
[
9.29208513,
2.40608684,
1.55029
]
] |
[
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 |
{"configuration_type": "surface_110", "hash": "4327331881673786914480195556673273940349422581942307084997438279347333972785662489397082441091555715998049713379715596742558668780748913188513100581485315", "id": "MD_4327331881673786914480195"}
|
{"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_4572985756983229025262318
|
4572985756983229025262318745861066452535721896401011439463074757784384817132118337442693197115628801854559357440718196761494780049539205126064166834609581
| 2025-04-16T20:04:32
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.183466
|
[
[
0,
0,
0
]
] |
[
[
-0.0534813115967114,
0.0033838432040621427,
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],
[
0.0033838432040621427,
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],
[
-0.0018662672149781807,
-0.0019416272460928172,
-0.07394692950335362
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9607274956609580940317556
|
960727495660958094031755623369968440840928043716848514419087537070656284042043759971142176362970365035696639547095213600783474695914319824881486245590385
|
12428862654152468245247748779518984373471646409546011518341066414254645741171284601214796052018612613868251697863874521293146090213827986483077804005193914
|
[
[
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0
],
[
0.0607147405816,
3.28311455377,
0
],
[
1.6159955459,
1.62037140094,
1.59373740546
]
] |
[
[
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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PO_4572097091634850256052199
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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/0092/MD_3899010675055765347650092.json
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PO_4564938906788272136426019
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| 2025-04-17T18:48:22
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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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_4586814784441817268273438
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| 2025-04-16T18:29:47
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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_4557871322769002333485052
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| 2025-04-16T18:56:50
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6111/MD_6076148453916914294816111.json
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PO_1056809211644655658346142
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| 2025-04-16T21:31:28
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_5700818567293291330553900
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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
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PO_1017929198862351762710909
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| 2025-04-17T17:35:57
|
DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
| -20.375801
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| 0
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CO_7252937077201047672933241
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[
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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/7781/MD_9319549970378023349687781.json
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PO_1017933145627947164743550
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| 2025-04-16T18:54:02
|
DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -20.270227
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[
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| 0
| null |
CO_3030612184174404775487830
|
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[
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[
true,
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true
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Nb2
|
Nb
|
A
|
[
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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/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"}
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PO_1057717867181769140653507
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| 2025-04-16T18:30:32
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -505.022357
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[
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DS_tbpx3pawtlgt_0
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PO_1017337185365293650204937
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| 2025-04-16T21:40:11
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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/9758/MD_6783397796329532213199758.json
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DS_tbpx3pawtlgt_0
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CO_8833857239311369569507439
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true
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Nb2
|
Nb
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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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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
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PO_1056416061701448516896106
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| 2025-04-16T18:52:56
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DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
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| null |
CO_2571130617072076146504631
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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
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1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7394/MD_1272092976825036059217394.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_1056486088918832304403073
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| 2025-04-16T21:43:16
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.203706
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0,
0,
0
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| 0
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CO_1774762570074678532212824
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0
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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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[
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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_1017807315317529676672848
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| 2025-04-16T21:43:25
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
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[
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0,
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0
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0,
0
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| 0
| null |
CO_9994761851329348591031886
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[
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[
true,
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true
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Nb2
|
Nb
|
A
|
[
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[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
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PO_1056987779466695451854321
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| 2025-04-16T21:28:46
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -536.10605
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[
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[] | null | null | null | null | null | null | 2.141926
| 0.847425
| null |
CO_3675951897199872300052687
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3675951897199872300052687736021344441627273631349447611403336362360405722570352776465855997504088364220211664249139835342993489187498452057832637249113509
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[
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[
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[
true,
true,
true
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Nb53
|
Nb
|
A
|
[
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[
1
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41,
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"vacancy"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
|
{"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_1056784484908807541516556
|
10567844849088075415165561632731568784894393311514814326905417717312123639199093392243110915192063481123844162574569217249061467049975556735646005909858364
| 2025-04-16T20:41:30
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.362846
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.021129051741546386,
0.013993906757184134,
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[
0.013993906757184134,
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0.0067160145893440165
],
[
-0.003809832068911473,
0.0067160145893440165,
-0.028015999994866186
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1203200706195624367554601
|
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|
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|
[
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[
0.285298580308,
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[
[
0,
0,
0
],
[
1.95189281,
1.61916454,
1.61013003
]
] |
[
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_4613657636328827793825190
|
4613657636328827793825190317057670839265327968284686079710628391641350577278030315887059492453016983266992033207341517961932721038944945988561113407612888
| 2025-04-16T18:24:30
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.169791
|
[
[
0,
0,
0
]
] |
[
[
0.040756620120593334,
0.0006607229541736911,
0.02094138786851361
],
[
0.0006607229541736911,
0.046686602044336965,
-0.003997948601196022
],
[
0.02094138786851361,
-0.003997948601196022,
0.05363378072932093
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5008757821028206372754155
|
5008757821028206372754155157305330273930892339737355926062964641330847689661550564870945013293501336121718580212127214721581874415870919223022522413742941
|
32187430367355989244033538574442396905856097492278751044381476092768250578658961488758706296050317121408228294437249360628341710917952572365255056637078
|
[
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0
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[
0.0345124432918,
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0
],
[
1.90097957096,
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1.70012841372
]
] |
[
[
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_4614385683169964752618019
|
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| 2025-04-16T18:08:08
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.205735
|
[
[
0,
0,
0
]
] |
[
[
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0.004847608415430565,
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[
0.004847608415430565,
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],
[
-0.0032317938626593695,
-0.005379387982643251,
-0.021095703601739763
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8206670783433017853158540
|
8206670783433017853158540949530020920913792035293857480732324113055754050351267391079691667145212708865798190405083275189671331447385063740426078041565363
|
908052160968464953332410047063562828520467310618215234720985032694359992916003082786864937995228847112162665592228322162038425174470661560353194269998362
|
[
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0,
0
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[
0.153532752258,
3.25061449459,
0
],
[
1.70794052401,
1.53285400891,
1.64569635029
]
] |
[
[
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_4623434800939607979413768
|
462343480093960797941376841238724768390910668879779785887678348075019942105321673424842934882038750771913499092856564472207145387945075704174925279154042
| 2025-04-16T17:47:41
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.209015
|
[
[
0,
0,
0
]
] |
[
[
0.00438416195743523,
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0.00243489371855225
],
[
-0.00013592584436267912,
0.009528372666190908,
0.001291541271500048
],
[
0.00243489371855225,
0.001291541271500048,
0.02791723031611021
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7431963840751631915945573
|
7431963840751631915945573092579029604646896896845841136955656348397610709961780764646725857381942879713204061192490556532416740579264462711491272840315288
|
1091713491477621388747333499378181695275338486119684321655373563494629740278073987740487839334362442986713725374612465821174800254885196407609096804969204
|
[
[
3.27311423007,
0,
0
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[
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3.30335827243,
0
],
[
1.63947047745,
1.66810137726,
1.69689547509
]
] |
[
[
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_4623450214907636101684404
|
462345021490763610168440454357951935273654796565021709999145801526469518447735443879998390434919894386638988355159994294089831415066778780513153686263298
| 2025-04-16T20:15:15
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.651169
|
[
[
0,
0,
0
]
] |
[
[
-0.28311601590663354,
0.003240435981023727,
-0.0020540526539196136
],
[
0.003240435981023727,
-0.17278263982671088,
-0.013481757847168556
],
[
-0.0020540526539196136,
-0.013481757847168556,
-0.22511138494228347
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5093156666206518341916613
|
5093156666206518341916613927499272110944795142742759889801035585238308185130615321609886897785722418556797272297460175464569108844591681465904272287910726
|
1559654515320251537567291828256280280528996400117570029777101988989460242780958317519517506141399844764526630998900776250595528439052440097394587080447094
|
[
[
-0.0652699664889,
1.98560790193,
2.07201068866
],
[
2.06696748216,
0.0265724629659,
1.8925410502
],
[
2.00336866624,
1.90110155593,
0.00128321908574
]
] |
[
[
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_4617403990605533172946355
|
4617403990605533172946355324021140278847306197155719835897918628286313269322654677889900840507623553052038274090879261515205449009718514947979808573802128
| 2025-04-16T18:08:39
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.408917
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.028289979114369576,
0.001820230255603315,
0.005084264171780632
],
[
0.001820230255603315,
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0.0004932458879636751
],
[
0.005084264171780632,
0.0004932458879636751,
0.005207159424042627
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8338765697396672450531678
|
8338765697396672450531678624698477943006074851147465504350685393487811850435204152278037202324773705356983841416274784603439999562689723562125317791555743
|
12980291336664383027272459444226710604534486529868676018208596296725192521611585897619029825996571316931065878844751692137142097673586338300988022833601721
|
[
[
3.41051159455,
0.145406191981,
0.0707825273469
],
[
-0.127705779192,
3.22542639863,
-0.014374335001
],
[
0.0346956302524,
0.025459522227,
3.31337094944
]
] |
[
[
0,
0,
0
],
[
1.65875073,
1.69814606,
1.68488957
]
] |
[
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_4620932258882074521955872
|
4620932258882074521955872078458779395133658429925647936411416969808325357464917711068953630538362028336467622533787610399633318739881489248616399808769651
| 2025-04-16T21:51:46
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.132053
|
[
[
0,
0,
0
]
] |
[
[
-0.07999958392591171,
-0.015744388348006497,
-0.03480433446355211
],
[
-0.015744388348006497,
-0.04075300607456813,
-0.0015251719618632493
],
[
-0.03480433446355211,
-0.0015251719618632493,
-0.010526337509284766
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2154554822766656143365631
|
2154554822766656143365631467517805778043852710550794735080660804492451073220864317904876942029284656774486586639787644918078183361347467627350894740795358
|
7709919351696440592341763150915292133894032063490247219895066424838260362800222945152520760710693452803515553828000289278582272697968496864305027767515258
|
[
[
3.08436448019,
0,
0
],
[
-0.211158321918,
3.31342566139,
0
],
[
1.20442384666,
1.66876688382,
1.71918984595
]
] |
[
[
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_4596044695937623560403740
|
4596044695937623560403740751309236826133325165874253342034525914136384849458616752892836636160738202601830178386386994529681296980783503222946818749557932
| 2025-04-17T18:48:22
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.30701
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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[
0.012422825624606192,
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0.006943912185185294
],
[
0.009596396377514546,
0.006943912185185294,
-0.07698386489897745
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5165258976288503594829507
|
5165258976288503594829507466294054049420426510152079145878783572865769826491669279268560026433146842551368703450889145529192596117864139905373456791279885
|
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|
[
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[
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[
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3.18016814166
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[
[
0,
0,
0
],
[
1.5547826,
1.93725571,
1.7179481
]
] |
[
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_4603402365959173156368315
|
4603402365959173156368315292952069309374437999056189126819330875786427224833938757047159814833124680010252230554125847385799437095847645027805407116767385
| 2025-04-16T21:56:50
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -116.077628
|
[
[
0.62753488,
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1.16089992
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[
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[
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[
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1.03755508,
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[
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1.16851866
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[
0.29044225,
0.3823326,
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[
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0.43207319
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[
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0.13121997
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[
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0.62729992,
0.13664455
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[
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[
0.11486049,
0.06817192,
0.78574914
],
[
-0.36124033,
-0.15130117,
-1.00059225
]
] |
[] | null | null | null | null | null | null | 2.064297
| 1.101601
| null |
CO_6728339101286708002843839
|
6728339101286708002843839282829847309199962176542731482945950300445803418750448032348894636030228012120509364201328814165679816524972822602843034625082829
|
12940652902754430036861461168841872261865448951049799133038579800426895511322035047340474697230772912006235841592559699149139395918135531683908453994371863
|
[
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0,
0
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[
2.33814547281,
4.04978675524,
0
],
[
0,
0,
29.1709994077
]
] |
[
[
2.14065682,
1.20702256,
9.46091595
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[
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2.631323,
10.44658194
],
[
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10.98489954
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[
2.34738476,
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12.24278323
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[
0.01939525,
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13.04447784
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[
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14.0597797
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[
2.36956047,
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15.05903426
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[
0.05682902,
2.77845395,
16.00190237
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[
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17.02016714
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[
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18.16258512
],
[
0.05332428,
2.75684294,
18.81850556
],
[
0.15480474,
0.06512991,
19.72436379
]
] |
[
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_111"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3374/MD_1881063074761894651153374.json
| null |
{"configuration_type": "surface_111", "hash": "1881063074761894651153374312216746206355428008226579497004803915080153686581394744847699812159559477576101259734819962189563960496583308509200532690628177", "id": "MD_1881063074761894651153374"}
|
{"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_4612240780003435310271567
|
461224078000343531027156772440506089473892684585011005973888808632014676716531085472438407971682517236084412980906918126089632774586393186617782098419123
| 2025-04-16T18:14:58
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.16888
|
[
[
0,
0,
0
]
] |
[
[
-0.017169232363589464,
-0.014461559967340974,
0.02186469534958995
],
[
-0.014461559967340974,
0.012467793195008403,
-0.016850479416282916
],
[
0.02186469534958995,
-0.016850479416282916,
0.018412339386931757
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6754785200916411868139168
|
6754785200916411868139168822842420275647074876551576429457955189583742909845080759108062142139162415542169614483582720404637431845240334658268957042828562
|
5682833575234073984628735388477637034454594431257599339764725818709564546532341685782857224725328545604190397302543931772744833001766439541767371692905211
|
[
[
3.21244265412,
0,
0
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[
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3.35866339025,
0
],
[
1.68036085738,
1.52134912993,
1.69491699266
]
] |
[
[
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_4605245261136627532115384
|
4605245261136627532115384122454336561295488949914263920395133882453331695711057112507382975671338687846988841741200123304733846545277874162636596930566602
| 2025-04-16T16:31:33
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.348365
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.060098876484563364,
0.011978970826828358,
-0.0008787085466876525
],
[
0.011978970826828358,
-0.05537322238287133,
0.021852900688638106
],
[
-0.0008787085466876525,
0.021852900688638106,
-0.025453163721510623
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2088607248725926032922231
|
208860724872592603292223100880952433816891321728383293315556487345178009242023985408808676068651728122222354863747856738855716094301175665802514095805214
|
13211274058967041165795515472961419845220770847748609818254295224304471327403800614722605563264649422748545733210533452292689828714990199432273943612569523
|
[
[
3.22307553706,
0.145405721742,
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[
0.060072364052,
3.22311733827,
0.0492663001392
],
[
0.15299508444,
0.296911490761,
3.35658104438
]
] |
[
[
0,
0,
0
],
[
1.71807149,
1.83271728,
1.62719194
]
] |
[
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_4605035189281337168589971
|
4605035189281337168589971972630498280873558373386985445466182309683583508023650269477437268781819914143323720381280566168807545854856196688683189458652057
| 2025-04-16T21:52:07
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.229448
|
[
[
0,
0,
0
]
] |
[
[
-0.004696664607578778,
-0.009145197813879326,
-0.0036352495002053317
],
[
-0.009145197813879326,
0.0034102228674840404,
0.017264593310661203
],
[
-0.0036352495002053317,
0.017264593310661203,
0.006023578608448374
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1428212679598159444492415
|
1428212679598159444492415930748980854094276198851464020966774488606302513501529647108970742979443520249249356708496347342759817940652911137420673853264431
|
10935646748049977981537846935835915947920650916831709126708845666309132346078403731970478685038079358746863742924681540037603827669580327201318342036492640
|
[
[
2.69919434028,
0.0440392446938,
0.018762587802
],
[
-0.00980321402117,
2.72634678188,
-0.036618895814
],
[
-0.0052865261974,
-0.0352408832986,
2.73657551243
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"sc"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/9758/MD_6783397796329532213199758.json
| null |
{"configuration_type": "sc", "hash": "6783397796329532213199758194928353469298580890112742878454129564930947472718137965839988918508871048156634371095323278482602635024000990737089381091072240", "id": "MD_6783397796329532213199758"}
|
{"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_4606458450994442126418508
|
4606458450994442126418508551488549806394497939224818249635398101751578346783643916911249319397139422716380713144199765763877891847638393473511432680271728
| 2025-04-16T18:43:09
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.075416
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1504207852624982,
0.044761188697395336,
-0.0410013833040574
],
[
0.044761188697395336,
-0.1193401501855088,
0.027227827895901245
],
[
-0.0410013833040574,
0.027227827895901245,
-0.06354597243407113
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1289020903727590336449962
|
12890209037275903364499621313335863465797777173374330092288077249362034085645832472737478176018994923425574571771706262446063242828116116561011327080857094
|
12998148881447943403383476463514738810661330312553733987612454207139614685610378129166806585054517340473936671291659376879098019197872876406259022023013026
|
[
[
3.05838877353,
0.23899689129,
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],
[
0.200481928565,
3.19849849999,
0.188261051825
],
[
-0.142875954106,
-0.0301301458077,
3.46476695163
]
] |
[
[
0,
0,
0
],
[
1.55799737,
1.70368262,
1.72946165
]
] |
[
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_1059873392690252350294581
|
10598733926902523502945810525188884647279891657341443676953946609461269612491871767839737133679663165601114995042718861306412259984588101269656748262826077
| 2025-04-16T21:21:56
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -60.297221
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00456498,
-0.01227748,
0.02337112
],
[
0.00456498,
0.01227748,
-0.02337112
]
] |
[
[
0.006319694039063266,
-0.0029134129092879143,
0.0026962556773816033
],
[
-0.0029134129092879143,
0.015521055667096361,
0.0006211033397195715
],
[
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0.0006211033397195715,
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] | null | null | null | null | null | null | 0.026792
| 0.008931
| null |
CO_1373690134021478692598128
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1373690134021478692598128289305864148204470404266455380755107182081078869083730823406289497197364319710219157738615338519156489411321617801379507668016709
|
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3.88836188266,
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[
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3.83800932
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[
5.78155654,
5.75906616,
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] |
[
true,
true,
true
] |
Nb6
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"C15"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7700/MD_1175318663105323897157700.json
| null |
{"configuration_type": "C15", "hash": "11753186631053238971577006604951919533346656466773054385073637404295628073911630652112311084408878366972948297175038930783509526021456897036796421334623045", "id": "MD_1175318663105323897157700"}
|
{"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_1019142918430528413966698
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| 2025-04-17T18:16:17
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.147401
|
[
[
0,
0,
0
]
] |
[
[
0.06343651363434298,
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0.007537555331426004,
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[
0.0032629912720778097,
-0.001108493418856857,
-0.02073993352458113
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2983209845824488438404960
|
2983209845824488438404960121298293779275497538389170109172568554222521055628430393483031198438063304141388453901818264946320598398607187252121298317492394
|
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|
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0
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[
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[
[
0,
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_1019353456509634567189807
|
10193534565096345671898074125558995847355874836176118765982983573371871501679289109549255102208745869951652003635744249391751569070628920984855768084808517
| 2025-04-16T18:46:38
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.17282
|
[
[
0,
0,
0
]
] |
[
[
0.04515515253486822,
0.0005313264648531018,
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[
0.0005313264648531018,
0.03647196594396727,
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],
[
0.01301336205964578,
-0.012776495365272781,
0.055416914924980944
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2787103138842502442181585
|
2787103138842502442181585750343138668826212405113643623902573572178108460583654556429141761853713160959705670076863943676217588882551560055943429226722415
|
8568980622963373554478617667061515813310665422606032916019694076811144334582527336186384458675899874140824287732509625439880101542242029243046030730030964
|
[
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0,
0
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3.31349898511,
0
],
[
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1.70713220618
]
] |
[
[
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_4643149288133823505422615
|
4643149288133823505422615342819075122563901314273161297450972726496251390420675402698192614596416197059475318288815738404118376973871553120543318909480380
| 2025-04-16T21:13:01
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.206238
|
[
[
0,
0,
0
]
] |
[
[
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0.003844624656255556
],
[
-0.002812303257648256,
0.003844624656255556,
-0.001208287391583226
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3906319832523962690056250
|
3906319832523962690056250339795582979850923426897505094730608769719286750853739116844204496403590990549213609410613417513844092411008065267124534191217738
|
13378956927649977291809051144590729899136523089839107152335049286294766832562673878810142621802968629597222043995432306226904030418701806738335840349706760
|
[
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3.23045703239,
0,
0
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[
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3.27825909528,
0
],
[
1.55926719115,
1.67764926253,
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_4646333864231318540828605
|
4646333864231318540828605283485540689930020770355652833009225138555045540617072739152000714033468667261298411033537910486608175536649495886834947045144114
| 2025-04-16T16:09:11
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -15.248602
|
[
[
-1.1585752,
1.51484232,
0.80581088
],
[
1.1585752,
-1.51484232,
-0.80581088
]
] |
[
[
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[
0.0191519516710255,
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-0.009563342437466161
],
[
0.008444701716614381,
-0.009563342437466161,
0.010578497769835247
]
] | null | null | null | null | null | null | 2.070356
| 2.070356
| null |
CO_7574747182183749691065039
|
7574747182183749691065039522781963902104638810445307965290791191730150004413563730762582071842665974951860113650202073001369994302807028157944965586312321
|
6937422961427409610327690458848271158772579135630545505112046302875473641395316341060330676145648060176396173528436778256754484064331725592798643840118895
|
[
[
0.334058600251,
2.80267429355,
2.76014474749
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[
3.14396307732,
-0.0833788893578,
3.1783879881
],
[
3.20866216849,
3.07098922728,
0.153091104241
]
] |
[
[
0,
0,
0
],
[
1.67167095,
1.44757116,
1.52290596
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"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_4636547896249903632228752
|
463654789624990363222875284013388820108674696037891824805256380932457266443612272767555909503067069872859499719594481224359190070500960157996221940895554
| 2025-04-16T20:04:47
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -15.204246
|
[
[
-0.88623946,
1.0512809,
1.38752413
],
[
0.88623946,
-1.0512809,
-1.38752413
]
] |
[
[
-0.026698713290888763,
0.019350546305265365,
0.009176807443767213
],
[
0.019350546305265365,
-0.07760848243923772,
-0.024324612832278457
],
[
0.009176807443767213,
-0.024324612832278457,
-0.05035673180638865
]
] | null | null | null | null | null | null | 1.953416
| 1.953416
| null |
CO_1004441949673315181613697
|
10044419496733151816136973177632060409181766499982913993149963625431160369307049009571417480617939311269409320999400574141658485981866894044211661260551581
|
8169148226357354492798756457815821422658557064023073709469234918343791311858491239385021167401775245464776311943152459079479474895738727813451161631174242
|
[
[
0.105704382646,
2.63226651446,
2.98603510399
],
[
2.86902638995,
-0.0870976089464,
2.96972695242
],
[
2.78779307633,
3.24660686114,
0.321646104263
]
] |
[
[
0,
0,
0
],
[
1.44063096,
1.44794395,
1.56935204
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"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_1018475700671695905118814
|
10184757006716959051188142280449859072041510602846720935234792385273925330042367277276945794949034455258550445960758061252050409179300099484033365663441906
| 2025-04-16T19:56:42
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.349018
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.03347460263346949,
-0.009928859305197444,
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],
[
-0.009928859305197444,
0.04746514404386639,
-0.004110138417009273
],
[
-0.0009039119727479942,
-0.004110138417009273,
0.06470815480275095
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1177641473261753948818851
|
1177641473261753948818851335063214359349535702496456957150187008008126246745811172446468757967630893925939422264019848616996115256131389311140317638530631
|
10019890448788121187887841500835227149436638170692958329435255589925093924797487411858055771595042805188900794950890649791899110566628760323706537382197578
|
[
[
3.27045783152,
-0.252347900931,
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],
[
-0.0892949641648,
3.35846593365,
0.125800031875
],
[
0.00198772410373,
-0.194934501865,
3.47411801584
]
] |
[
[
0,
0,
0
],
[
1.59157529,
1.45559176,
1.78097919
]
] |
[
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_1058432133859673902002500
|
10584321338596739020025004082644652898523318650374451665192004515773150524498642288587864448635247522729750414223940936002855161136557691605761920248825426
| 2025-04-16T20:04:36
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.186444
|
[
[
0,
0,
0
]
] |
[
[
-0.05075549294271155,
0.0015691244381916647,
-0.004758421344451356
],
[
0.0015691244381916647,
-0.06075162191629916,
0.00008630229539274595
],
[
-0.004758421344451356,
0.00008630229539274595,
-0.012158059365697287
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1125313068399095232663936
|
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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_1018639087099485794453932
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| 2025-04-17T17:35:57
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.190276
|
[
[
0,
0,
0
]
] |
[
[
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],
[
0.002430864281403162,
0.003333733578842487,
-0.01802483823263842
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1743498736329926566789178
|
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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 |
{"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_4657765204574537760018860
|
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| 2025-04-16T16:59:46
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.196963
|
[
[
0,
0,
0
]
] |
[
[
0.022682848780944613,
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],
[
0.0010590151347663963,
-0.007081884707802156,
0.029622974960354598
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9346028160985007262646900
|
9346028160985007262646900426886535349545314154826794670435693316456137395257697896664997023390889428537337186003001054884651995715856892176694667626709447
|
1973091158439682938086313812298477346006526055104028482453226509206630873378045769165335387005934569777755678637521665248293061014481454177477188937829747
|
[
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0
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0
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[
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1.66405103459
]
] |
[
[
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_4627732016682368873133907
|
4627732016682368873133907196877518680822613518754640343747011041989009779203819857635509969221637848975392517636423748553073414844633067739397546689073442
| 2025-04-17T17:56:16
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.189218
|
[
[
0,
0,
0
]
] |
[
[
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],
[
0.000018538361884958463,
0.004163001783580362,
-0.04083901674170991
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2347679438544341897852065
|
2347679438544341897852065554550461277222252817490018179907772433952887530489485887948819333038189736548521410176109202667781822737160432086825750242878330
|
7041570390059300043962830341041584547398946008549524275914187822541510455355192544920498658856217146684736569084868367507718805702630176849071221069051857
|
[
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0,
0
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[
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3.42656619421,
0
],
[
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1.77530281376,
1.60608609455
]
] |
[
[
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_4629600583157006646787608
|
4629600583157006646787608583759239400580184960952965833003043590351961774089898254915540976210971107800124601065745977363941436572397726248117066079469419
| 2025-04-16T21:43:16
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -19.722512
|
[
[
-0.05536123,
-0.01655542,
0.00178148
],
[
0.05536123,
0.01655542,
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]
] |
[
[
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],
[
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0.037714643451709204,
0.013464389743258814
],
[
0.004171295744331452,
0.013464389743258814,
-0.012607525105374742
]
] | null | null | null | null | null | null | 0.057811
| 0.057811
| null |
CO_5961218959790754059967522
|
5961218959790754059967522962533173443433810973271419725909933883618192506045747433091714223835982790134908215033646633060494886346513147703047298493203751
|
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|
[
[
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[
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2.59623676988,
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],
[
0.0175293572204,
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4.84750252959
]
] |
[
[
0,
0,
0
],
[
0.022662,
1.71052972,
2.39033453
]
] |
[
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_4633604596115205366271883
|
4633604596115205366271883061953025705164050853722076242742820360632937604087738722692752836972397912914651912649276058160939639080006285114091138883545927
| 2025-04-16T18:14:35
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.213075
|
[
[
0,
0,
0
]
] |
[
[
-0.002626797511186214,
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0.0005621362640708585
],
[
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],
[
0.0005621362640708585,
-0.002625658042556575,
0.0034735991012149327
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6902445520879563400446048
|
6902445520879563400446048991087511741269847005136232969458165477749348791970328210300827255042703421795237900215777460301277150709353848443316223476827984
|
5584687690833364781092137110795027802607200595666884343956174040520693315710876321669505857143063341231981937083304771765909580532955790445021990045002823
|
[
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0,
0
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[
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0
],
[
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1.65124629965
]
] |
[
[
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_1062084165099912032923151
|
10620841650999120329231514411059785041376574695654242890359513440041329476536983605648713528903409740022482586297498864253464133227031248722236890237019252
| 2025-04-16T16:30:40
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -537.51166
|
[
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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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[
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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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[
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[
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[
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[] | null | null | null | null | null | null | 1.030144
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CO_3227703521382362408141051
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true,
true,
true
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Nb53
|
Nb
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A
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1
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41,
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53
| 1
| 3
|
[
1,
1,
1
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[
"vacancy"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
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PO_1020517679692627393073966
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| 2025-04-16T21:27:46
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
| -10.201028
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0,
0
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| 0
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CO_4194183695854443700969939
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true,
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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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[
"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_1020861017552854350960727
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| 2025-04-17T17:45:49
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -19.694453
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[
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0.05232685745235668
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] | null | null | null | null | null | null | 0.270754
| 0.270754
| null |
CO_4229206782813123332264426
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[
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0
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[
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[
true,
true,
true
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Nb2
|
Nb
|
A
|
[
"Nb"
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[
1
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[
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_1019958555626158334402782
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| 2025-04-16T17:50:49
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -122.218642
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[
0.29503909,
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0.78909234
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] |
[] | null | null | null | null | null | null | 1.49407
| 0.716388
| null |
CO_4365740097000930667199495
|
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[
0,
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[
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[
18.17154858,
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] |
[
true,
true,
true
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Nb12
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
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 |
{"configuration_type": "gamma_surface", "hash": "8187928883878227384086278777450288552706158389816238082316693212825118286657735294364658921015607926374513056424810761180830681265991336914376806163956337", "id": "MD_8187928883878227384086278"}
|
{"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_1061375072529004766380236
|
10613750725290047663802367896432869814459762164001620279203057060845465776482898022617549777496677293138048540986473746108484142136135274172960294426808132
| 2025-04-16T17:23:25
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.102632
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
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0.007024271452903654
],
[
0.011555860602168106,
0.007024271452903654,
0.06268851845419297
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1215476942429095886658484
|
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|
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|
[
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[
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[
[
0,
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0
],
[
1.98902946,
1.96470253,
1.75385616
]
] |
[
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_1061431892515385430377306
|
10614318925153854303773064992884718761524845417055291009137362746821790859956531285611053569672494907669624157667696693775084447088971547097873170912875284
| 2025-04-16T18:47:29
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.223674
|
[
[
0,
0,
0
]
] |
[
[
-0.0015247515712606557,
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[
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[
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CO_1015461339737557909856709
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Nb
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A
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[
1
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[
41
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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_1020046622332901067077484
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| 2025-04-16T21:28:46
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_1107438079998053356858732
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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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PO_1020055495531216365751317
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| 2025-04-16T17:11:55
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_1008849508825868602136462
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A
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[
1
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[
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1061996872724898988325999
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| 2025-04-16T20:57:06
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_1008432725098215645723997
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A
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[
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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_1061551167720203878835724
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| 2025-04-16T21:23:51
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_3223568793652316830629949
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Nb53
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Nb
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A
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[
"vacancy"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
|
{"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_1061718421292896082697878
|
10617184212928960826978784252569409569554745734097940070428733750537031574145530979873991756668085098194741374724989762338413635290210316449251225900407059
| 2025-04-16T17:19:38
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.181598
|
[
[
0,
0,
0
]
] |
[
[
-0.03908245960346225,
0.001306785077762607,
0.016522425340829688
],
[
0.001306785077762607,
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-0.009217594220446605
],
[
0.016522425340829688,
-0.009217594220446605,
-0.007259244361094647
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6659565379881746597194518
|
6659565379881746597194518655210618209226004736327807293102635137605899287056907210306549913904130949440669093525973845238896362045643492415435291508636424
|
11667238492886520839006860035865189218891540132924621286793446504997303016327224721587627347710327626269355191072563235886957587404846675929368851921275325
|
[
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3.24644328684,
0,
0
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[
0.0164230571315,
3.20711279025,
0
],
[
1.79444106279,
1.5202961918,
1.69487273646
]
] |
[
[
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_1061692647363282004850211
|
10616926473632820048502115468062030255779530844491641643451898563536588192000139228695157796363972284629806270936715992699919330758209543434097774444089550
| 2025-04-16T20:37:32
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -59.296177
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.13449228,
-0.08737775,
-0.05792879
],
[
-0.13449228,
0.08737775,
0.05792879
]
] |
[
[
0.07793881364196277,
0.017934456880047522,
0.011596705462310473
],
[
0.017934456880047522,
0.053430286697864926,
-0.030304507074729765
],
[
0.011596705462310473,
-0.030304507074729765,
0.09027178284342144
]
] | null | null | null | null | null | null | 0.170525
| 0.056842
| null |
CO_9564807241267741835322142
|
956480724126774183532214226304205929370811531755316073598238104366086936017037812887818070016536931728802002852244985519988447971282474056766754995811961
|
2389594161256556721222044550427501347970245991065848375424550011677481040477647796491002472590897415368359004770102624738443352212510288718411985438511836
|
[
[
0.397765380714,
3.41399097883,
3.99592604557
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[
4.19605629869,
-0.243310781866,
4.21217725614
],
[
4.22203660738,
3.87078709255,
-0.089898393742
]
] |
[
[
1.10198228,
0.8801834,
1.01477561
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[
3.20001044,
0.75852801,
3.12086424
],
[
3.21300058,
2.81557696,
0.96982641
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[
1.30086498,
2.5871789,
3.01273864
],
[
4.40792915,
3.52073365,
4.05910246
],
[
6.61189372,
5.28110047,
6.08865367
]
] |
[
true,
true,
true
] |
Nb6
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"C15"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7700/MD_1175318663105323897157700.json
| null |
{"configuration_type": "C15", "hash": "11753186631053238971577006604951919533346656466773054385073637404295628073911630652112311084408878366972948297175038930783509526021456897036796421334623045", "id": "MD_1175318663105323897157700"}
|
{"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_1020217957086071963400412
|
10202179570860719634004121940357312959461558276887937830957824106915571616639235804231494270101536130132663499672793361822701142334728334118081421233706012
| 2025-04-16T17:06:11
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.905494
|
[
[
0,
0,
0
]
] |
[
[
0.0032476229726776055,
-0.004981424473675331,
0.0017546808157742513
],
[
-0.004981424473675331,
0.022162938941330722,
-0.0011253623330847982
],
[
0.0017546808157742513,
-0.0011253623330847982,
-0.03195567988903193
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1215206048292582631593410
|
12152060482925826315934103131577925363750058373144230320000308219700468676609502776231920031392201902100019724243905571967218742003246248901187215786840309
|
4532875281694293204746196323890667486195126785979893799759987424126253694902453329308068990422228674981381974586186545900143516907582302609011383181520822
|
[
[
0.042869299892,
2.08388315964,
2.14793657204
],
[
2.10473286894,
0.0434620170299,
2.12180774602
],
[
2.12657739789,
2.10281951047,
-0.0289481420591
]
] |
[
[
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_1060397839119142458439638
|
10603978391191424584396387881998424735758610394683369284181075129890206786744884968627453365612797368618546048654650386462929212913452406841024994646841629
| 2025-04-16T17:54:22
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.150115
|
[
[
0,
0,
0
]
] |
[
[
0.07505209908766977,
-0.015756756304076604,
0.005311582280976122
],
[
-0.015756756304076604,
0.04848857141058716,
-0.0023907950535969878
],
[
0.005311582280976122,
-0.0023907950535969878,
0.046297060041358765
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2019540967039938900824584
|
2019540967039938900824584634756841319860340413358545332874662169758866458257478496605220489296659911376561639682485379793526507579345282980712330222790063
|
6336936468801728467826098828565901687962078275129124579773528943739686644771548309454089158022252968482176198825146576092404338317282077989606887261481290
|
[
[
3.49606531984,
0,
0
],
[
-0.431550722731,
3.32185774329,
0
],
[
1.62617276968,
1.62420925765,
1.66337733592
]
] |
[
[
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_1060532156613660668219799
|
10605321566136606682197997406950461768144338962850461740026289077409697214391666295020805277519894382274631639775412873959000907037780254897233697223461469
| 2025-04-16T18:29:47
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.129684
|
[
[
0,
0,
0
]
] |
[
[
0.08153109447725947,
0.00202289877278346,
0.004614420073304446
],
[
0.00202289877278346,
0.046265257973259845,
0.002497626590010473
],
[
0.004614420073304446,
0.002497626590010473,
0.08748601509972123
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7891392275802260656360576
|
7891392275802260656360576089699019585434210246674655930321142426401679396857974300394632716520847823615148614884058685267627011441984592996939912252887493
|
4507575973999563939744555030869160562702529137013161443752180175159387566130885007384242511090070832736941066338614802443094536212440781887234687611499618
|
[
[
3.48304558308,
0,
0
],
[
0.184228983537,
3.20672512995,
0
],
[
1.88359158911,
1.65049976587,
1.75934654166
]
] |
[
[
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_1019870853062531051729819
|
1019870853062531051729819507745232242132832570702456608172720091864513819860248578076754754124246334589969975821060392782322163174861147915250284709616477
| 2025-04-16T21:23:51
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.278914
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.04386136744695583,
0.0006257853453759762,
-0.0012247638646869774
],
[
0.0006257853453759762,
-0.03948511630900124,
0.009726961071391317
],
[
-0.0012247638646869774,
0.009726961071391317,
0.046374376691841045
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4153002946869137843104591
|
4153002946869137843104591468776276410410211535872552197355583387774322017232228561587249845809936573185089043315000515993893294850693355776472167946499089
|
4810806174692788769111938385628052832991542662529970865099134539145802906072335122061116528384279482500211723862229645372743878947608906470142969813798825
|
[
[
3.15044613953,
-0.0659070624774,
-0.156821048452
],
[
-0.197138369149,
3.1660508007,
-0.181551888695
],
[
0.0804061438819,
0.297266533221,
3.59646414041
]
] |
[
[
0,
0,
0
],
[
1.51685697,
1.69870514,
1.6290456
]
] |
[
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_4670338104291740501274169
|
4670338104291740501274169625900238381274362296469684555728407228961788738242281609993828146833790811623869121932633887405367065899151882469232779925188513
| 2025-04-16T21:13:40
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -15.525531
|
[
[
0.12703504,
-0.26960409,
-1.3503719
],
[
-0.12703504,
0.26960409,
1.3503719
]
] |
[
[
0.0433862464770985,
0.011663472895176703,
-0.007099110099555972
],
[
0.011663472895176703,
0.034038450525278194,
-0.0012241800339226208
],
[
-0.007099110099555972,
-0.0012241800339226208,
-0.03887562186421139
]
] | null | null | null | null | null | null | 1.38287
| 1.38287
| null |
CO_8186765760405315672928363
|
818676576040531567292836322980450904447226665419048844325270854177477723577527923507394468122220369136389256028665381325852650518243736655039833730061030
|
3562275910378382093533996047925831995322082042997932691620383596042701878590042283918471809790851374160759108469253099791301775708569771981579691562688982
|
[
[
0.0744369784371,
3.07898912177,
3.20729455302
],
[
3.04366758645,
-0.0585964900984,
2.90487300903
],
[
2.66712565295,
2.68160279872,
-0.305738818387
]
] |
[
[
0,
0,
0
],
[
1.44630756,
1.42549886,
1.45160718
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"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_4670857684542611510618393
|
4670857684542611510618393036513229298232195172176617448870920519003368142935353928485938707310323602001268014038856594573883757522675153613653068479053561
| 2025-04-17T18:16:17
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.173601
|
[
[
0,
0,
0
]
] |
[
[
-0.08201418578600175,
-0.0017217171653817124,
-0.004612015887680436
],
[
-0.0017217171653817124,
-0.07157497101813297,
0.006350328832587631
],
[
-0.004612015887680436,
0.006350328832587631,
-0.05891697540337361
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9587941594256533257647885
|
9587941594256533257647885402788129202191684742891140615465270548889535740260221307613420221134715958962128479961965440775119161146921317111801739953849181
|
759078207578077067561758055716498605035624346660307927099729069830210397289407271092134585630228592842338048150295936235497970144320967745498544479821615
|
[
[
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0,
0
],
[
0.0110396845201,
3.24490254274,
0
],
[
1.54434898037,
1.69444151647,
1.64228243627
]
] |
[
[
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_4672781315334161050104281
|
4672781315334161050104281035232384639976494752617670103488402932015845461324381585867502183498967359416527816037257807411292079640446374509747520727014988
| 2025-04-16T15:45:08
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.406382
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03389338688699854,
-0.0011546014003615858,
0.0022412449372812442
],
[
-0.0011546014003615858,
-0.04049125028903456,
0.002491434981747915
],
[
0.0022412449372812442,
0.002491434981747915,
-0.01623675117478219
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1121688655539915311197343
|
11216886555399153111973432079077530435332618474204591538953416794220167255435598516164621043824269496076501059938742092964215947923778596509610696859828827
|
7472853360282102149411892762675388219816688968662757320532708282052206502610082520114796733226068099801781692963949490739462714885308810173565275485149801
|
[
[
3.26708194154,
0.040987219649,
0.101573093277
],
[
-0.141502120916,
3.22710120642,
-0.0313315322673
],
[
-0.029067987558,
0.121350010247,
3.338309776
]
] |
[
[
0,
0,
0
],
[
1.54825591,
1.69471921,
1.70427568
]
] |
[
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_4675602357512087546356697
|
4675602357512087546356697906187458270327058752703264112290932106354532874670260485845476181771039330343947216164089011512974773239739439267605619390047831
| 2025-04-16T15:43:44
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.419721
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.01701387975965334,
-0.0023215631233855787,
-0.0019477107139678443
],
[
-0.0023215631233855787,
-0.01667443904322229,
-0.000570897969751652
],
[
-0.0019477107139678443,
-0.000570897969751652,
-0.0008233784545797672
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7209693872343994767048425
|
7209693872343994767048425331024661788827427465412707245999954922104425962688682536831100177573935837129080260331244677202292322264833778905289524232162649
|
6867333643064912975635800725106016902012182881169921139596726115853924281063290492780108391516968508148567513467649505981267442100795820021310085747612901
|
[
[
3.26418809664,
-0.0987363498742,
0.00578561730185
],
[
-0.0814443966199,
3.27006968038,
0.0926738097605
],
[
-0.0619514234259,
-0.108497861096,
3.3540250282
]
] |
[
[
0,
0,
0
],
[
1.56039615,
1.53141774,
1.72624223
]
] |
[
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_4685733327561669962060294
|
4685733327561669962060294237415063128787730760467800673896451490738614225738246330885048784518850244843931835355580772347343831815153402514426477886977700
| 2025-04-16T15:43:10
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.200166
|
[
[
0,
0,
0
]
] |
[
[
0.018922880084773993,
0.0014395261421631094,
0.004470715885509522
],
[
0.0014395261421631094,
0.014821693208922168,
0.003635892606580934
],
[
0.004470715885509522,
0.003635892606580934,
0.043294812924809106
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8265269756921400775691304
|
8265269756921400775691304766755766700151454160327599636964845277702886677260895789560441594261590083995578719104763093972656529346308541591498222295030503
|
8107519993300114561582285516497071568416525572957097128070723912002741689902692334547251222814584696036255038746175484351558902769341924671854174942672823
|
[
[
3.30840038257,
0,
0
],
[
0.0135976561446,
3.28071819996,
0
],
[
1.72053475865,
1.70066612098,
1.71172406106
]
] |
[
[
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_4689407488820547002642153
|
46894074888205470026421534300575006663086999194016278803111801890924074893196089907551973670627879593735772557285329526974663057954644361011556723495563
| 2025-04-16T18:56:50
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.192261
|
[
[
0,
0,
0
]
] |
[
[
-0.005341790954186716,
0.002980524711197135,
-0.0038554126990777713
],
[
0.002980524711197135,
0.029171460058316143,
-0.0037062562409858496
],
[
-0.0038554126990777713,
-0.0037062562409858496,
-0.023977878937480792
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5630898199248431047893539
|
5630898199248431047893539704592301081147959469969948918796432821232429574711012959707168712760491723305845288150375542478991234323576521162485749897168071
|
6922951207215969556351651422743109120772857762959868935931261367415587525629090321902300898164472111387470211985944824792027529084831980906134501818280244
|
[
[
3.30135106558,
0,
0
],
[
0.0336785822385,
3.46149088458,
0
],
[
1.55701422041,
1.68363478785,
1.58691145916
]
] |
[
[
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_4665015390409986770932624
|
4665015390409986770932624301035722533066007925588001575643135180474633804624645687462348942710623644829526830837189043788407410100855197026464690160593838
| 2025-04-16T20:35:24
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.191293
|
[
[
0,
0,
0
]
] |
[
[
-0.04659475628395279,
0.0032440565181903152,
-0.005637187656306214
],
[
0.0032440565181903152,
-0.0363632550641844,
-0.005491585519206393
],
[
-0.005637187656306214,
-0.005491585519206393,
-0.05707452272919006
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3670638451817525527385719
|
3670638451817525527385719282907850256824674946399018653615903666312313821803821411283045611546061145074476973953720484739956978719792213862514841150571145
|
10715875328351195582119541174987930310308713647837965599978999823042374174278843260681698536870803557941556219355745132179326374139778102046875096860533908
|
[
[
3.27560158097,
0,
0
],
[
0.0582055058895,
3.31782225668,
0
],
[
1.57618510279,
1.58844459331,
1.59919865528
]
] |
[
[
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_4676315125222902046608830
|
467631512522290204660883011881337237093270194798401720448724097891936148827250622063231973480495648979179254953454281728454927805091284340742915575504646
| 2025-04-16T15:42:26
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.899518
|
[
[
0,
0,
0
]
] |
[
[
0.04974655537676499,
0.00037676175782556736,
-0.0035650459854737874
],
[
0.00037676175782556736,
0.041584426825985385,
0.011647026849457943
],
[
-0.0035650459854737874,
0.011647026849457943,
0.03619702802241742
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5110123647544039760703409
|
511012364754403976070340989830579766176321703931186808028597381711456817990060459264959103657903979961089553027056942752537851487329329027319097452558609
|
7599175237006545775071629601891074546079838109394410283622196795490117662656225293244921426105767148976809555461953388485682983186392605586146271804396794
|
[
[
0.160341359932,
2.08369863551,
1.97363379725
],
[
2.24812935972,
-0.0925594817443,
2.10529602431
],
[
2.14301121566,
2.10702027592,
-0.225616051965
]
] |
[
[
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_4681957057541029687480509
|
4681957057541029687480509310198674795104892747780874830414734467890716345870156320588577367474104824072959489699734427510518212143670980475226614459366026
| 2025-04-16T18:14:37
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.196297
|
[
[
0,
0,
0
]
] |
[
[
-0.033257993100302,
-0.007937832879914914,
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[
-0.007937832879914914,
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0.0012597897346598025
],
[
-0.001153772902440495,
0.0012597897346598025,
-0.05435931914706193
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1291717228369556175987008
|
12917172283695561759870087006765765090133488156910725474601021962976532688227036302155989678995777888856627761539721924112324222497705645770924982044152985
|
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|
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0
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[
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0
],
[
1.53257329331,
1.67470353705,
1.60175562889
]
] |
[
[
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_4684639889609204881470077
|
4684639889609204881470077016143184284255404840023613433671590569140586005490723627710647841502060253759536127098512322920787490553953754730675183152997563
| 2025-04-16T16:57:33
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -121.749874
|
[
[
1.14259841,
0.97916278,
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[
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[
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0.22656646
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[
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0.12298765
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[
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[
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0.16188447
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[
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0.01063999
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[
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0.0618091,
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[
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[
0.28973932,
0.31303277,
-0.11033725
],
[
0.20331898,
-0.82218965,
1.49793778
]
] |
[] | null | null | null | null | null | null | 2.28024
| 0.759163
| null |
CO_9868113940283832915059788
|
9868113940283832915059788544590551964302450917721800461432060817629541285682934460659486686017529739064662388951539328202038375316951566951343354333308904
|
374262084194913145432339445654340072960338388432354101097372126482501714146833109178860190638053981457252423620117359596993532255233563509205197141066949
|
[
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16.2034680718,
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0.46775382912
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[
0,
2.8643955422,
0
],
[
0,
0,
4.6775383328
]
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[
[
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[
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0.02303142
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[
2.77392566,
1.87424392,
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[
4.01652872,
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2.32797571
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[
1.40610792,
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2.38719557
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[
6.80220781,
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2.34968785
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[
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[
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0.00240924
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[
10.80310007,
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0.02161152
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[
12.13994127,
0.00998399,
2.3375685
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[
9.44064746,
0.9186475,
2.36999089
],
[
14.73408088,
1.89134942,
2.40033502
]
] |
[
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
] |
[
"gamma_surface"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6278/MD_8187928883878227384086278.json
| null |
{"configuration_type": "gamma_surface", "hash": "8187928883878227384086278777450288552706158389816238082316693212825118286657735294364658921015607926374513056424810761180830681265991336914376806163956337", "id": "MD_8187928883878227384086278"}
|
{"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_1021403738234690215831605
|
10214037382346902158316054045709052187307696984786585442813703274760435475098893099107155471229176200512238346879014791086689651710667097173691662114397504
| 2025-04-16T16:04:57
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -60.287436
|
[
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0.0688819,
0.02242309,
-0.00214705
],
[
-0.0688819,
-0.02242309,
0.00214705
]
] |
[
[
-0.0052522631779497436,
-0.00032097126703978696,
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],
[
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0.007706345935718961,
-0.010663564277654759
],
[
-0.004325119783948508,
-0.010663564277654759,
-0.000972450383914311
]
] | null | null | null | null | null | null | 0.072472
| 0.024157
| null |
CO_1506188136727731855743215
|
1506188136727731855743215262572281376335856461136972118687851924612173628585307705535003301650270812569051031663583536610181952266154874451499568447701818
|
3208001198989420327553920248280388987651671317466164095055117448386705899458389284510327571676815377101683113212175707627360243387231158538390969129811463
|
[
[
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3.7802691214,
3.78782834946
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[
3.76871360191,
-0.0790256081015,
3.81054582498
],
[
3.77680741806,
3.91008441474,
-0.069291962933
]
] |
[
[
0.93611788,
0.95141599,
0.94113528
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[
2.82047468,
0.91190318,
2.84640819
],
[
2.8245216,
2.9064582,
0.9064893
],
[
0.90782888,
2.84155056,
2.83504945
],
[
3.74447152,
3.80566396,
3.76454111
],
[
5.61670728,
5.70849594,
5.64681166
]
] |
[
true,
true,
true
] |
Nb6
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"C15"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7700/MD_1175318663105323897157700.json
| null |
{"configuration_type": "C15", "hash": "11753186631053238971577006604951919533346656466773054385073637404295628073911630652112311084408878366972948297175038930783509526021456897036796421334623045", "id": "MD_1175318663105323897157700"}
|
{"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_1063036636856233497156548
|
10630366368562334971565481748337175216660974251334761498733910237960416717180213241651227665114451384179786987630627283916362499085810891820365726008786054
| 2025-04-16T16:55:31
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.977587
|
[
[
0,
0,
0
]
] |
[
[
0.07640320756841036,
0.000874244594393901,
0.0013177410421495275
],
[
0.000874244594393901,
-0.003024319252380002,
-0.0035912600679008887
],
[
0.0013177410421495275,
-0.0035912600679008887,
0.07144024336285112
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9782515862368662310117991
|
9782515862368662310117991806431288041651962179714560705209754567115731481923496636276879121057965337591249720086021769096101635723077787185024888472067574
|
2762847660034473580558653829441899050785082176582108896041928358813762021117176301028489323070984229414301455634876421861440956439788310410863480320163522
|
[
[
0.0341160344413,
2.2190647117,
2.08208846393
],
[
2.07281455971,
-0.103345868229,
1.95958825821
],
[
2.04330175937,
2.32830049941,
-0.0589424386904
]
] |
[
[
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_1062376447206208916861150
|
10623764472062089168611500887190010920752355401007935053652836381307400512158252216911039850744734346740949615375231104307327113051593530061751700780624221
| 2025-04-16T20:27:55
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.392985
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.022619788710868647,
-0.005565187916404254,
0.0010225408352174071
],
[
-0.005565187916404254,
0.04488914630017446,
-0.0018451509350607776
],
[
0.0010225408352174071,
-0.0018451509350607776,
0.008758102532421869
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1014380736782006193771533
|
10143807367820061937715338560502128739150748008474312769962698652659271944256538189136986557797335559434001489977455921740287627594465401356026526814159087
|
3303226951718008324986373270034240380231497809158139197913411464248241364770642799616030425565036136948785253444023310482063407994207675189280435787761730
|
[
[
3.32969264103,
-0.0677605767777,
0.139943639587
],
[
-0.0682920856872,
3.44347346276,
-0.0632937844166
],
[
-0.00897361887264,
0.0614293758679,
3.23948473492
]
] |
[
[
0,
0,
0
],
[
1.62621347,
1.71857113,
1.6580673
]
] |
[
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_1062377451359231293713921
|
10623774513592312937139219786988724246380198646377269939639072588581375610972073470586202238806810737135198656797396538913495053123329952328948050125769051
| 2025-04-16T17:49:49
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.154812
|
[
[
0,
0,
0
]
] |
[
[
-0.10359879732075893,
0.00020016636482904308,
-0.0039542659453089156
],
[
0.00020016636482904308,
-0.04353536554863173,
-0.000028362222622695717
],
[
-0.0039542659453089156,
-0.000028362222622695717,
-0.08389065602692986
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2254882094363846724058643
|
2254882094363846724058643468102862760270355879560415519134142454939430780259177263332509876309590530498669204708216719422706975675475788126501353336145449
|
2201232561159430015721660317729801795236187916654416576148064183694725633348800303256630328864924612896393382821864185628338620331244464298690591553064618
|
[
[
3.12220765828,
0,
0
],
[
0.00803375519854,
3.37572307356,
0
],
[
1.47656968211,
1.68785638552,
1.61244377956
]
] |
[
[
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_1062636834099483898592364
|
10626368340994838985923641315671139167384397034502691486750590636082124850206921602361662129613656256491481845518768923565218778417224251989079579235726385
| 2025-04-16T21:21:56
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.067646
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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[
0.00019947403167093892,
-0.03237599036005271,
-0.16918755370713595
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2174149168627646513886783
|
2174149168627646513886783211152684848328676805475592002074933899276433786925920613065479987626350430951964982565139394623779258653331468350524887522212389
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[
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3.14133496822,
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[
0.22471152112,
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[
[
0,
0,
0
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[
1.86197874,
1.59502603,
1.27709403
]
] |
[
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_4695626847473882651885843
|
4695626847473882651885843749093657899302297735415140894945641619046511551179501627233317146086919915990719665424947067039618666885916451565821599343843024
| 2025-04-16T21:26:02
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.202129
|
[
[
0,
0,
0
]
] |
[
[
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],
[
-0.00579980125119906,
-0.007144877082436774,
-0.013359561843624856
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1318523838435714681955060
|
13185238384357146819550608930107660957131281526384799588317254498418948427074386227139121202922455823991856090082341303671329187367924730817920512932836557
|
3671562958836507375757351169220826078997521186515534813392353132605957985728340543929935917790414905986399616663292281086077795250226188127087868737549432
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[
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0
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[
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3.35684346919,
0
],
[
1.43292456352,
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1.65590680001
]
] |
[
[
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_4690012369484808896790102
|
4690012369484808896790102319014819827330553772458316381124961661566487789910216251224682990621541750573067685683162591679572321576690886713750123607011518
| 2025-04-16T17:57:27
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.15761
|
[
[
0,
0,
0
]
] |
[
[
-0.02069169894230371,
0.000900475566343538,
-0.006170356708272761
],
[
0.000900475566343538,
0.02173254976256788,
0.00013284621510317417
],
[
-0.006170356708272761,
0.00013284621510317417,
0.061951213612611786
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8606418666542543700150269
|
8606418666542543700150269847606139713264946379897310470897861096368018532231239762208745453822946233492234269141500513453072555809170473528181924236781824
|
5212482844381163428986612915336154009759138859374574695659702236072072799654682075721203416311891831101799931012293338723840264110544912870988760185424000
|
[
[
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0,
0
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[
0.00803375519854,
3.37572307356,
0
],
[
1.47656968211,
1.68785638552,
1.77661953222
]
] |
[
[
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_4693939285115189133876700
|
4693939285115189133876700375511914377509113837260451402886493652554275071484445891132232706081255295206055789528875668546997581658676395076368894632400788
| 2025-04-16T21:09:01
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.215786
|
[
[
0,
0,
0
]
] |
[
[
-0.004648142822283479,
0.0005365250365288488,
-0.0006234425949264666
],
[
0.0005365250365288488,
-0.0029629839234738145,
0.0010757932163193544
],
[
-0.0006234425949264666,
0.0010757932163193544,
-0.004993686367740685
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5661719597680425064473721
|
5661719597680425064473721437954797224134719389799486098462683813470292487392153892650915472250297615961661939658572778848153395014990295894330138824993425
|
8593903440053791598410627243296611353115913834726749333663188342582036985967730589153245329732712179455244441832588210490840972024569478002543694085191304
|
[
[
3.30135106558,
0,
0
],
[
0,
3.30648118911,
0
],
[
1.64238570077,
1.66471604215,
1.65059477586
]
] |
[
[
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_4697974749314784739854133
|
4697974749314784739854133709742815549884228697424010630104205841568502288097147591586426046613461242499132833244780931742886237821753118291172351672674267
| 2025-04-16T16:05:10
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.198848
|
[
[
0,
0,
0
]
] |
[
[
0.014697359238859556,
-0.0012480478831386997,
0.005284815388066381
],
[
-0.0012480478831386997,
0.006545087285528412,
0.004522921852638337
],
[
0.005284815388066381,
0.004522921852638337,
0.04156623239623558
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1716876232294116894486655
|
1716876232294116894486655135721687182158277953909281582896696091137834537908357789549903798621062897373144265235693081591246186986947679092252413943368867
|
2858710178120079878054534632731462086258040908804659560193604306210241318696984283726215587103693659575307180348814162319604764524741111281732565857274707
|
[
[
3.31091530392,
0,
0
],
[
-0.133569270943,
3.25466597042,
0
],
[
1.6586073542,
1.7055140007,
1.71698698442
]
] |
[
[
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_4699768467710651835751683
|
4699768467710651835751683124392549601368449544968419887365642669143509009995507957124975414376302938630719455181754016924330770497516268471566635748745050
| 2025-04-16T16:49:28
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.15306
|
[
[
0,
0,
0
]
] |
[
[
0.029450311842929257,
-0.00012566972791041274,
0.0020162736729910347
],
[
-0.00012566972791041274,
0.03621642708845096,
0.0055372649399852035
],
[
0.0020162736729910347,
0.0055372649399852035,
0.08540560225608626
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1631994033152586314002577
|
1631994033152586314002577469771425142293552670274038084296420510469041858118374834324862642900384243574536017463110538425896553415097276910561151618137181
|
6402257848456895681760900424602187078765997717383327955048902366238099822410062904234056279390795447592155014125460059807401704506336591819316832452681348
|
[
[
3.23033845442,
0,
0
],
[
0.0583630588359,
3.31214390503,
0
],
[
1.66254292386,
1.73368743038,
1.78845478895
]
] |
[
[
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_4721310236494982541634182
|
4721310236494982541634182845953003555375297113334419721540325393961689888389945839892187805976797492799046285722930778565529952120640124858263198723532227
| 2025-04-16T18:31:03
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.170995
|
[
[
0,
0,
0
]
] |
[
[
0.05632692274881765,
0.0009625986985321533,
0.003954916734984704
],
[
0.0009625986985321533,
0.018521404179027114,
0.00019724106936623229
],
[
0.003954916734984704,
0.00019724106936623229,
0.060330159319013886
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3728058912082395898743925
|
3728058912082395898743925735583297661810726183310348682109399618423512353841152900856787391256901956642760842744368146822857150066529520857449944963855809
|
11622964738536168790546192563792307653888870167689879023740236711629601786216010398661403627983175440425678540471239847186487011487316741133497470238751626
|
[
[
3.44485916726,
0,
0
],
[
0.13759229264,
3.18100366283,
0
],
[
1.83702640261,
1.56064884367,
1.73457063133
]
] |
[
[
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"}
|