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string
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timestamp[us]
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multiplicity
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string
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adsorption_energy
float64
atomization_energy
float64
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mean_force_norm
float64
energy_above_hull
float64
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string
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structure_hash
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cell
list
positions
list
pbc
list
chemical_formula_hill
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chemical_formula_reduced
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chemical_formula_anonymous
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property_metadata
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PO_4253522677565298670955457
4253522677565298670955457615563939969479589634778987001572080238327858510201577791876624479564727223380259703482130804513071625577860250751667878253561724
2025-04-16T21:51:00
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-79.336916
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A
[ "Nb" ]
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8
1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/3149/MD_3143961682395066258923149.json
null
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PO_4267560443990424392747167
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2025-04-16T21:57:13
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.400513
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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Nb2
Nb
A
[ "Nb" ]
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2
1
3
[ 1, 1, 1 ]
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7781/MD_9319549970378023349687781.json
null
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4266506694303801119606267
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2025-04-16T15:45:08
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.215897
[ [ 0, 0, 0 ] ]
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Nb
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1
3
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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PO_4302997577770768679222697
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2025-04-16T16:56:41
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.190792
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Nb
A
[ "Nb" ]
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1
1
3
[ 1, 1, 1 ]
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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_4302493422307502138600236
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2025-04-16T21:57:13
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.391791
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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null
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Nb2
Nb
A
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2
1
3
[ 1, 1, 1 ]
[ "bcc_distorted" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7781/MD_9319549970378023349687781.json
null
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4298628286031314161719786
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2025-04-16T20:22:06
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.415431
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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[ true, true, true ]
Nb2
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A
[ "Nb" ]
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2
1
3
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[ "bcc_distorted" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7781/MD_9319549970378023349687781.json
null
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4275651957750109291519352
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2025-04-16T21:57:13
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-19.743123
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Nb2
Nb
A
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1
3
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[ "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_4269882224245323737443182
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2025-04-16T20:03:41
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.138302
[ [ 0, 0, 0 ] ]
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[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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1
1
3
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[ "slice_sample" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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PO_4308627685460610260332018
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2025-04-16T22:03:29
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-119.315702
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null
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Nb12
Nb
A
[ "Nb" ]
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1
3
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data/MD/9735/MD_4659839076329245619199735.json
null
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PO_4301302222783675383840905
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2025-04-16T17:21:07
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.176668
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data/MD/3844/MD_1159229306554625045733844.json
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PO_4286999628644440401137614
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2025-04-16T21:22:14
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-80.892471
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Nb8
Nb
A
[ "Nb" ]
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8
1
3
[ 1, 1, 1 ]
[ "A15" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/3149/MD_3143961682395066258923149.json
null
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PO_4288964867780532674925659
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2025-04-16T21:30:02
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-121.262772
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null
null
null
null
null
null
1.983593
0.760699
null
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Nb12
Nb
A
[ "Nb" ]
[ 1 ]
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12
1
3
[ 1, 1, 1 ]
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/6278/MD_8187928883878227384086278.json
null
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4330429197830573115107311
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2025-04-16T21:28:46
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.207512
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[ true, true, true ]
Nb
Nb
A
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1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
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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_4334660285852366122132970
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2025-04-16T18:40:35
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.36525
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[ true, true, true ]
Nb2
Nb
A
[ "Nb" ]
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2
1
3
[ 1, 1, 1 ]
[ "bcc_distorted" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7781/MD_9319549970378023349687781.json
null
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PO_4334286788390904430273455
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2025-04-16T17:11:08
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.198771
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Nb
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A
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1
1
3
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4319657438223303219064334
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2025-04-16T21:09:01
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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PO_4320823488232023276082072
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2025-04-16T21:52:07
DS_tbpx3pawtlgt_0
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2025-04-16T18:54:05
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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PO_4336655121074402940555119
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2025-04-16T15:42:51
DS_tbpx3pawtlgt_0
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VASP
DFT-PBE
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PO_4335094940473445405455787
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2025-04-17T17:56:16
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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Nb
A
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121
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3
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/6773/MD_1290395150739458104346773.json
null
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PO_4313280468773767878681214
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2025-04-16T16:08:59
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/9758/MD_6783397796329532213199758.json
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PO_4306965090815062952435595
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2025-04-16T20:58:52
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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Nb2
Nb
A
[ "Nb" ]
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2
1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7781/MD_9319549970378023349687781.json
null
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PO_4361392444791005837688145
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2025-04-16T17:31:41
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.284494
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Nb2
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A
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2
1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7781/MD_9319549970378023349687781.json
null
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PO_4372750060038078860399483
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2025-04-16T17:17:43
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-482.936363
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2025-04-16T17:07:20
DS_tbpx3pawtlgt_0
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2025-04-16T17:13:54
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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144
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3
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/3168/MD_6686363060092726708743168.json
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PO_4368524747421758446384288
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2025-04-16T20:03:40
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.355115
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PO_4365211312757419516518623
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2025-04-16T21:51:46
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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Nb
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3
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PO_4346572666413542713251528
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2025-04-16T21:56:50
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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Nb121
Nb
A
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121
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/6773/MD_1290395150739458104346773.json
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PO_4347866411858528255819076
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2025-04-16T21:43:16
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-19.676831
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2
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/7781/MD_9319549970378023349687781.json
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PO_4359002975326452025784307
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2025-04-16T15:23:03
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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Nb12
Nb
A
[ "Nb" ]
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12
1
3
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/6278/MD_8187928883878227384086278.json
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PO_4371551612232567727160890
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2025-04-16T18:39:28
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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Nb
A
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53
1
3
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/3010/MD_5234734523757151295413010.json
null
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PO_4353371859808345754976019
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2025-04-16T20:29:44
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-537.730551
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A
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53
1
3
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/3010/MD_5234734523757151295413010.json
null
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PO_4355706493543318651183519
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2025-04-16T18:32:26
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.196945
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A
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1
3
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4359234268818461929732945
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2025-04-16T16:56:51
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-15.228048
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Nb2
Nb
A
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2
1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/2770/MD_9785073725370572482662770.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_4384926344923216313997849
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2025-04-16T18:26:36
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-533.406116
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Nb53
Nb
A
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53
1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/6382/MD_9956398272747366291036382.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_4384951370741230085823305
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2025-04-16T18:52:09
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-501.1037
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Nb55
Nb
A
[ "Nb" ]
[ 1 ]
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55
1
3
[ 1, 1, 1 ]
[ "short_range" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/6382/MD_9956398272747366291036382.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_4383878714289328555364476
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2025-04-16T17:32:02
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.175448
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[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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[ 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_4394147631108307703790228
4394147631108307703790228760323717740508791154983850325383156063853904091856044190834591190080601656235557154027460237033154796436753477586269670696442658
2025-04-16T21:21:56
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.205326
[ [ 0, 0, 0 ] ]
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null
null
null
null
null
null
0
0
null
CO_3632464499488746878403485
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[ [ 0, 0, 0 ] ]
[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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[ 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_4404711517419585546640864
4404711517419585546640864011576187647154203577814724420645804701524929715186519899227266899380017210348289014077642521945392494894320476074006296959193280
2025-04-16T15:23:10
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.13698
[ [ 0, 0, 0 ] ]
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null
null
null
null
null
null
0
0
null
CO_8793045181214203888778150
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[ [ 0, 0, 0 ] ]
[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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[ 41 ]
1
1
3
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[ "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_4400409610004289466059985
4400409610004289466059985214656015744290262892331647305374889366304246952288685608998238352225913633625409803690339819701420707770916367297761780234489841
2025-04-16T18:04:10
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-1,234.467563
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Nb122
Nb
A
[ "Nb" ]
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122
1
3
[ 1, 1, 1 ]
[ "di-sia" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/6111/MD_6076148453916914294816111.json
null
{"configuration_type": "di-sia", "hash": "6076148453916914294816111857240702248541414690685608898182511466664411166854990061089094560953620927361202835912082609927447814804657309144324958295174893", "id": "MD_6076148453916914294816111"}
{"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_4406491068174977312634079
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2025-04-16T18:06:19
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.204238
[ [ 0, 0, 0 ] ]
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Nb
Nb
A
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1
1
3
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[ "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_4373150649136086991126122
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2025-04-16T16:54:22
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.273445
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[ true, true, true ]
Nb2
Nb
A
[ "Nb" ]
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[ 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_4800284354631243410470291
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2025-04-16T16:00:44
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-537.697994
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[]
null
null
null
null
null
null
1.125825
0.500594
null
CO_1113494137534764190653094
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[ true, true, true ]
Nb53
Nb
A
[ "Nb" ]
[ 1 ]
[ 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, 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_4800295309841428053005641
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2025-04-16T21:51:00
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.406293
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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null
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CO_1005244985969722705261579
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[ [ 0, 0, 0 ], [ 1.62281849, 1.68590552, 1.66418654 ] ]
[ 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_4804804485110378922868846
4804804485110378922868846398057508477264369314610381916073602134901088120501779860736195586991771750413784139203886810313682798044934714769327154236065731
2025-04-16T18:52:09
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.19068
[ [ 0, 0, 0 ] ]
[ [ -0.04540220538462799, 0.005706438928960386, 0.009765676759264518 ], [ 0.005706438928960386, -0.051490144955959265, 0.004016302838562728 ], [ 0.009765676759264518, 0.004016302838562728, -0.030779248198851895 ] ]
null
null
null
null
null
null
0
0
null
CO_9389794613935304312395988
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[ [ 3.25344680899, 0, 0 ], [ 0.166356220982, 3.23012777741, 0 ], [ 1.82145938141, 1.66773272104, 1.65946022972 ] ]
[ [ 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_4810260939596916510280900
4810260939596916510280900363148639631073565825926968649962363757538150460809307613632808240791429276887831985200238505026437056357806996921634263788484185
2025-04-16T19:01:02
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-60.22615
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null
null
null
null
null
null
0.046302
0.015434
null
CO_3942810168738394798374704
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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_4419671406502217434685838
4419671406502217434685838290428520419886364953703827276598900904189111468643809769908014264121952658677133184608993566470546408204916046566502347924064572
2025-04-16T21:13:40
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.189418
[ [ 0, 0, 0 ] ]
[ [ 0.03664256131803497, 0.010505011246276993, 0.0035173464316223804 ], [ 0.010505011246276993, 0.01507025969955789, -0.013782043554563389 ], [ 0.0035173464316223804, -0.013782043554563389, 0.004157274699636258 ] ]
null
null
null
null
null
null
0
0
null
CO_4447101298349240191000687
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[ [ 3.44067257328, 0, 0 ], [ 0.200411630779, 3.31063929777, 0 ], [ 1.85861987857, 1.48945458141, 1.62523954267 ] ]
[ [ 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_4423532811127301984730214
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2025-04-16T17:56:02
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.200971
[ [ 0, 0, 0 ] ]
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null
null
null
null
null
null
0
0
null
CO_5586503725161014518070071
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[ [ 3.40542122694, 0, 0 ], [ -0.0307117422656, 3.30279700762, 0 ], [ 1.53722070498, 1.62053386086, 1.62014351836 ] ]
[ [ 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_4425442752660170744389317
4425442752660170744389317778871962677796442031511044995694916055397418173946494168399589879543324873295727864541764030374517833332317877866040252217534992
2025-04-16T21:38:17
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.191433
[ [ 0, 0, 0 ] ]
[ [ -0.029482067455458456, -0.010107102331781357, -0.0016721812846480163 ], [ -0.010107102331781357, -0.02274744441208996, 0.0007197416283784001 ], [ -0.0016721812846480163, 0.0007197416283784001, -0.05727981787291198 ] ]
null
null
null
null
null
null
0
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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PO_4429966821210871628690638
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2025-04-16T15:43:54
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.190883
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null
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CO_9815551989595824611939270
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Nb
Nb
A
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1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4429928345239612403945463
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2025-04-16T18:05:23
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-9.895467
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null
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CO_7019803613534028082843319
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Nb
Nb
A
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1
1
3
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[ "fcc" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/0092/MD_3899010675055765347650092.json
null
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4429432825938670777211260
4429432825938670777211260823513790079011740494535170832765550641149184224215704075179061086306663117821219062295835814710757336121046694435367727003984886
2025-04-16T20:19:02
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.145823
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null
null
null
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0
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CO_5521671394074184015096015
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[ true, true, true ]
Nb2
Nb
A
[ "Nb" ]
[ 1 ]
[ 41, 41 ]
2
1
3
[ 1, 1, 1 ]
[ "bcc_distorted" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7781/MD_9319549970378023349687781.json
null
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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_4431962539716642991302298
4431962539716642991302298650858880562471342227067237103135415175389255751739256734746265685636407291469770948363403910955770275271560905730884273716796813
2025-04-16T16:31:02
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-60.257862
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null
null
null
null
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0.032743
0.010914
null
CO_4453085824923111416209683
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Nb6
Nb
A
[ "Nb" ]
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[ 41, 41, 41, 41, 41, 41 ]
6
1
3
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[ "C15" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7700/MD_1175318663105323897157700.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_4802811818547426616731975
4802811818547426616731975389807060817631968408834513480231353571907065536352263977375012334428281433357229528617007062637283507821809977826550256097757982
2025-04-16T16:42:03
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-548.768922
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null
null
null
null
null
null
1.60543
0.842361
null
CO_1071188137061153914145860
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[ true, true, true ]
Nb54
Nb
A
[ "Nb" ]
[ 1 ]
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54
1
3
[ 1, 1, 1 ]
[ "phonon" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/5545/MD_1269528509913707781945545.json
null
{"configuration_type": "phonon", "hash": "12695285099137077819455454775433467408936042778085110237110766746087914156548805369699436597680509718535666458827513209153251361502085052466089748834627663", "id": "MD_1269528509913707781945545"}
{"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_4833966438156717320010045
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2025-04-16T18:07:48
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.193657
[ [ 0, 0, 0 ] ]
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null
null
null
null
null
null
0
0
null
CO_7652987104075751443058818
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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PO_4833039307869415933321917
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2025-04-16T16:03:51
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.099539
[ [ 0, 0, 0 ] ]
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3
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4836333900430229334285439
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2025-04-16T17:08:55
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.170621
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null
null
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CO_1224362109281960917722119
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[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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1
1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4829495225407843960995395
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2025-04-16T20:50:01
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.149529
[ [ 0, 0, 0 ] ]
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null
null
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CO_1487633754294530179632275
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[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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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_4831734715568060025214482
4831734715568060025214482617025341818006658889223993236604982745217594191330456359149404597133909051657179797333507972174125519136361261159590297557045079
2025-04-16T15:43:44
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-7.938738
[ [ 2.619966, 0, 0 ], [ -2.619966, 0, 0 ] ]
[]
null
null
null
null
null
null
2.619966
2.619966
null
CO_5117079629259652644544403
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[ true, true, true ]
Nb2
Nb
A
[ "Nb" ]
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[ 41, 41 ]
2
1
3
[ 1, 1, 1 ]
[ "dimer" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/8042/MD_3665156541636526551758042.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_4814948652188452909824688
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2025-04-16T18:56:50
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-79.931018
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null
null
null
null
null
null
0.256774
0.156293
null
CO_1157569285474672947045621
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Nb8
Nb
A
[ "Nb" ]
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[ 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_4819364463394142266124930
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2025-04-16T18:15:45
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.215641
[ [ 0, 0, 0 ] ]
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null
null
null
null
null
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0
0
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CO_8753342837706706271944219
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[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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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_4858756618620001139731835
4858756618620001139731835742502271928062080964496184902059675533686416921027893508325931070348026537490584145714267667099075279720718963220921121843658134
2025-04-16T16:29:25
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.155204
[ [ 0, 0, 0 ] ]
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null
null
null
null
null
null
0
0
null
CO_5670108750388518718749909
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[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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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_4858600516707339746758737
485860051670733974675873718072136670893659854022992683397899642513726015036396993380076300440456688304689151899691808701064387871356642584091715096868065
2025-04-16T19:57:19
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-9.223413
[ [ 0, 0, 0 ] ]
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null
null
null
null
null
null
0
0
null
CO_2944117243840643088614240
2944117243840643088614240368929648128758886435304658370073637118030447997258319065961586771364028067923894395994121322038181987963049522290565263293129396
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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
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PO_4856767961849766049810881
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2025-04-16T15:42:40
DS_tbpx3pawtlgt_0
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DFT-PBE
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PO_4865669595229548248228143
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2025-04-17T17:45:49
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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PO_4862644051632979503082161
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2025-04-16T17:11:15
DS_tbpx3pawtlgt_0
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VASP
DFT-PBE
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PO_4847552648141210819105679
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2025-04-16T16:41:55
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/4823/MD_7046277910551426687104823.json
null
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PO_4855362685902913079713364
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2025-04-16T21:37:22
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-478.157086
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A
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54
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3
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/6382/MD_9956398272747366291036382.json
null
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PO_4857502128845538271544041
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2025-04-16T16:30:52
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.193529
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4867696268397221774747872
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2025-04-16T16:48:35
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-1,222.69648
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Nb128
Nb
A
[ "Nb" ]
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128
1
3
[ 1, 1, 1 ]
[ "surf_liquid" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/3168/MD_6686363060092726708743168.json
null
{"configuration_type": "surf_liquid", "hash": "6686363060092726708743168740678877603993661354725601702778765492357778613692147733217501507858586827007036800055578277108797649115229456524573782267762298", "id": "MD_6686363060092726708743168"}
{"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_4871991215351464483170684
4871991215351464483170684529009229517291671077476992769915555534038948343557680622453905574534269933174113464612335117341055241814446381334620750408588152
2025-04-16T20:22:06
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.216111
[ [ 0, 0, 0 ] ]
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null
null
null
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[ [ 0, 0, 0 ] ]
[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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1
1
3
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[ "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_4872978803588168053837137
4872978803588168053837137776808168894726820117489072799502727578883372644905637601606553734670957301993877458148870473643818685885835510217216090985188495
2025-04-16T17:33:30
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.141058
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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null
null
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null
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[ [ 0, 0, 0 ], [ 1.50915582, 1.69529653, 1.53722585 ] ]
[ 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_4872901731685331740861372
4872901731685331740861372814082391299569107723795672802142062044294299546563216621164449533323249020331895292258459147847293662269645791101758766300449647
2025-04-16T20:46:51
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.198112
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
PO_4842981724654539385078308
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2025-04-16T19:57:36
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.196227
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PO_4842693455323342668073512
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2025-04-16T20:10:30
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.19099
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PO_4875523710217785352542826
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2025-04-16T18:22:11
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-1,106.245568
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Nb128
Nb
A
[ "Nb" ]
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128
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data/MD/4823/MD_7046277910551426687104823.json
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PO_4874853675455740309489664
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2025-04-16T18:47:53
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.128268
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PO_4874935347909275208935646
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2025-04-16T17:44:53
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-59.718131
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Nb6
Nb
A
[ "Nb" ]
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[ 41, 41, 41, 41, 41, 41 ]
6
1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7700/MD_1175318663105323897157700.json
null
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PO_4878998950657374598913521
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2025-04-16T20:44:25
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.203302
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null
null
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null
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CO_6233310471367051438875207
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Nb
Nb
A
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1
1
3
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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_4883542783658709303409285
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2025-04-16T17:06:23
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-20.249587
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[ true, true, true ]
Nb2
Nb
A
[ "Nb" ]
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2
1
3
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[ "bcc_distorted" ]
null
data/MD/3844/MD_1159229306554625045733844.json
data/MD/7781/MD_9319549970378023349687781.json
null
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PO_4898875393265477242222035
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2025-04-16T18:07:55
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-10.185216
[ [ 0, 0, 0 ] ]
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null
null
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[ true, true, true ]
Nb
Nb
A
[ "Nb" ]
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1
1
3
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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_4911566799509274153002867
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2025-04-16T18:49:22
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
-118.447027
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null
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Nb12
Nb
A
[ "Nb" ]
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12
1
3
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null
data/MD/3844/MD_1159229306554625045733844.json
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2025-04-16T17:29:14
DS_tbpx3pawtlgt_0
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2025-04-16T17:10:24
DS_tbpx3pawtlgt_0
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2025-04-16T17:45:08
DS_tbpx3pawtlgt_0
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VASP
DFT-PBE
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PO_4894983554110637129856963
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2025-04-16T21:17:28
DS_tbpx3pawtlgt_0
1
VASP
DFT-PBE
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data/MD/3844/MD_1159229306554625045733844.json
data/MD/4823/MD_7046277910551426687104823.json
null
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