property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4253522677565298670955457
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| 2025-04-16T21:51:00
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -79.336916
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true
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Nb8
|
Nb
|
A
|
[
"Nb"
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[
1
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[
41,
41,
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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 |
{"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"}
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PO_4267560443990424392747167
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| 2025-04-16T21:57:13
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.400513
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[
[
0,
0,
0
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[
0,
0,
0
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| 0
| null |
CO_5963686487270067214401044
|
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[
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[
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[
true,
true,
true
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Nb2
|
Nb
|
A
|
[
"Nb"
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[
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_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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[
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0.0003466889185552119,
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1956475525084365513387253
|
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[
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4302997577770768679222697
|
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| 2025-04-16T16:56:41
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.190792
|
[
[
0,
0,
0
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[
[
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],
[
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0.005361747012453147
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8497749058409253893225644
|
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|
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|
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[
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]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"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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[
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],
[
0.006496969581790835,
-0.007450609517731819,
0.03201681899121819
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7549994495950088898374854
|
7549994495950088898374854750935109098619043680507831405821318856725904146667942018616905588652377362418043473087663623001237444322580629217771602196580240
|
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|
[
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[
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],
[
0.0263697460206,
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3.34621575857
]
] |
[
[
0,
0,
0
],
[
1.75201207,
1.55662796,
1.66392098
]
] |
[
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_4298628286031314161719786
|
429862828603131416171978616816125028829626211821114362979766503583081827658862880692012848932838310225445345565346837905604681235350716743978201943962562
| 2025-04-16T20:22:06
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.415431
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.001995448827859473,
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],
[
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0.000590075836662075
],
[
-0.007153564888664694,
0.000590075836662075,
-0.014821253463390154
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3983190311204435580776998
|
3983190311204435580776998410515635371828457803019255532866623479891274278360587994112612613263339195364906296769106149114908223779777462517290755084224500
|
2811284899469926996660520953596658608701297625185948684345143590714177618990806063379693511182595467192151828988693427117818003726020023633028416013761322
|
[
[
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[
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3.26595615571,
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],
[
-0.0208388378279,
0.126788116445,
3.28623117068
]
] |
[
[
0,
0,
0
],
[
1.60623381,
1.65344535,
1.49173016
]
] |
[
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_4275651957750109291519352
|
427565195775010929151935217082840332199843191367036332169513595208497587277407296919843793625992407470375526398071844734617609214492363165142998662329212
| 2025-04-16T21:57:13
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -19.743123
|
[
[
-0.10735596,
0.03513426,
0.00152108
],
[
0.10735596,
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]
] |
[
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],
[
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0.005958758158155737
],
[
0.002392069744524433,
0.005958758158155737,
-0.024544420477402382
]
] | null | null | null | null | null | null | 0.112969
| 0.112969
| null |
CO_4034478759546823373695095
|
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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
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"hcp"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7394/MD_1272092976825036059217394.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_4269882224245323737443182
|
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| 2025-04-16T20:03:41
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.138302
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[
[
0,
0,
0
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[
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0.006676142805432632,
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| 0
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CO_4953278799575045066784466
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true,
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
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| 1
| 3
|
[
1,
1,
1
] |
[
"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_4308627685460610260332018
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| 2025-04-16T22:03:29
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -119.315702
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[
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[
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-0.22195341
]
] |
[] | null | null | null | null | null | null | 0.682862
| 0.379305
| null |
CO_5062907188145488990507328
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0
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0,
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0
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[
0,
0,
3.30647807386
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[
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[
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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
] |
[
"surface_100"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/9735/MD_4659839076329245619199735.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_4301302222783675383840905
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| 2025-04-16T17:21:07
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.176668
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[
[
0,
0,
0
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] |
[
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0.001589062252528571,
0.01674462974411784
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9595229017295665027974603
|
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[
0,
0,
0
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4286999628644440401137614
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| 2025-04-16T21:22:14
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -80.892471
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[
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0,
0,
0
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[
0,
0,
0
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[
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[
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0.02457692
],
[
0.01916494,
0.0400983,
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[
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],
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0.0014590690686995427,
-0.005276962602152848
]
] | null | null | null | null | null | null | 0.087172
| 0.05494
| null |
CO_1632656611098225275023524
|
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|
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|
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[
[
0,
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[
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[
1.30205695,
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[
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1.32852078
],
[
2.59763116,
0.02125632,
3.95243943
]
] |
[
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_4288964867780532674925659
|
4288964867780532674925659302729046526903466662106133562512447066485281877909229814704389919304673866600287681492107051199471183651782959694914997049515661
| 2025-04-16T21:30:02
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -121.262772
|
[
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0.04174549
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[
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[
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[
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[
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[
0.25189287,
-0.19237699,
0.48735407
]
] |
[] | null | null | null | null | null | null | 1.983593
| 0.760699
| null |
CO_3675617339933130601756609
|
3675617339933130601756609062722160093793817181495746630365912897135516907730019013648122119186882643151016205193823617290781643426670251611242370090124929
|
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|
[
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[
0,
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0
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[
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[
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[
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[
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[
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[
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[
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[
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[
11.70351972,
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1.65325706
],
[
9.34811223,
2.36295629,
1.58657963
]
] |
[
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_4330429197830573115107311
|
4330429197830573115107311325088810838059155007444705631660349661597015920990286889526800052548678374823657092381628770131543635061730036433949858426316063
| 2025-04-16T21:28:46
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.207512
|
[
[
0,
0,
0
]
] |
[
[
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],
[
0.0022846606937607867,
-0.0016392988986989232,
0.0000182462218088004
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6946946960914109860411362
|
6946946960914109860411362796214638262200396776350897291266980357047451296838392952924435606399078082959503328805910001379394388029571314155294713541221239
|
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|
[
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3.24341696037,
0
],
[
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1.584635565,
1.65665849026
]
] |
[
[
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_4334660285852366122132970
|
4334660285852366122132970859611489271675870579840481472402065804219198984982240071267896322279530603661753258030494796284393803599181167614845654520480385
| 2025-04-16T18:40:35
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.36525
|
[
[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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0.007571652127813815,
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[
0.007571652127813815,
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0.0019490713379914381
],
[
-0.000398146347735442,
0.0019490713379914381,
-0.06122520627024131
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7270690137270143218283528
|
7270690137270143218283528968475282986540526979773509487456053234867138775519219716286844331798290683279520210830422344050522930557692333837938043622875111
|
12224027388414963764048587130809722717179675118494147394017810480440474928171610256036616291679900242492874312797993253631317869235284907290472862519825052
|
[
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0.0631424801076
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[
0.144133518289,
3.4070877117,
0.0849001632241
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[
0.026594678099,
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3.16354196574
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] |
[
[
0,
0,
0
],
[
1.70710123,
1.66522126,
1.6557923
]
] |
[
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_4334286788390904430273455
|
4334286788390904430273455910397589571283652502119131048474355128346052293095410764826571107610792750195350676345403403658579209721982417653929388386096413
| 2025-04-16T17:11:08
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.198771
|
[
[
0,
0,
0
]
] |
[
[
0.04388649134380396,
-0.0018293695538625808,
0.0011289875888339312
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[
-0.0018293695538625808,
0.03949576333124937,
0.0004163398787252514
],
[
0.0011289875888339312,
0.0004163398787252514,
0.03743206733353225
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6989635309833445533366660
|
6989635309833445533366660664200934642167449303619931150213287351536982964392298590821991149082526557500438084933274635107890564856368768719012384450316628
|
13272684712829789703351744055930941585013370411911008171210897686592701526046141507616481838518071483636839701321539504492171149784754947984239080037242417
|
[
[
3.37471520254,
0,
0
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[
-0.119701160171,
3.34759768429,
0
],
[
1.66990258534,
1.71152593213,
1.66850669014
]
] |
[
[
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_4319657438223303219064334
|
431965743822330321906433409430334325692843045506277496582406543701806554541599859149063624137521256569111425288568613395296438034664304182374313514779154
| 2025-04-16T21:09:01
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.143477
|
[
[
0,
0,
0
]
] |
[
[
-0.10914731507714837,
-0.007875398052988885,
-0.005569244978462035
],
[
-0.007875398052988885,
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0.0090939561724056
],
[
-0.005569244978462035,
0.0090939561724056,
-0.09639842229336923
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1323402124732015910036770
|
13234021247320159100367709533907195147748704896055368381163459421255232295387223880124144868695222174236898791533569077749387608986242843754825842142578345
|
7941024368784022532012280983423580506771233970488394321608847660226966471373837047744618667789106243563931348497566185759857966018739759602502147335623708
|
[
[
3.1582695576,
0,
0
],
[
-0.138242891183,
3.31947925,
0
],
[
1.42086195441,
1.74323892311,
1.60294176189
]
] |
[
[
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_4320823488232023276082072
|
4320823488232023276082072221341261894420458087340727367916303224939749836888548197277391775354486506865778450322503206422791750282908209848744617462851733
| 2025-04-16T21:52:07
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.247429
|
[
[
0,
0,
0
]
] |
[
[
-0.01909088350368714,
0.0332297899050726,
-0.054375222368794156
],
[
0.0332297899050726,
0.01143255537011485,
0.08691264104215055
],
[
-0.054375222368794156,
0.08691264104215055,
-0.1848955838788379
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1037143283482779596304836
|
10371432834827795963048363524537137656032916533151415388382177848155556099455234723929818002327157232347184568553231701343979817757382540170793031196898817
|
879266006012851448224864795285552875881626326409222320302446581377875115420618735243421850620425034995509803919783437051441756721116700895173479239007603
|
[
[
2.72212386614,
-0.145927616768,
0.210606806034
],
[
-0.0163252918491,
2.80598878958,
-0.191277695752
],
[
0.00488664029507,
-0.165060246049,
2.47252942469
]
] |
[
[
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_4323704419857558423563308
|
4323704419857558423563308828910030665725314936265721599371928529195099123866318215970901515043693735752586595196862087486153113520749594993855655183163491
| 2025-04-16T18:54:05
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.202676
|
[
[
0,
0,
0
]
] |
[
[
-0.0035379097637635182,
0.009448533222549267,
-0.013119674352446035
],
[
0.009448533222549267,
-0.004784493825761505,
0.0030152974505345694
],
[
-0.013119674352446035,
0.0030152974505345694,
-0.016269753460131212
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3724238623632679682437996
|
3724238623632679682437996174484689146379480185925631515965473927559052098570122759197575957895608928570065709383358870771092834687650665882726931243930667
|
3953445242321193678326056078974701584363283358340224908976706623541205760459763151822553455122656752541281716988936351788553804371227863699267780323136065
|
[
[
3.32003018109,
0,
0
],
[
0.163335737116,
3.33188315278,
0
],
[
1.58918222803,
1.69621630807,
1.62716424606
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4336655121074402940555119
|
4336655121074402940555119088195877998473412164805756670352409281255048663884662793910390549176017982763857979608710172120055852717151908080752533730355620
| 2025-04-16T15:42:51
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.19868
|
[
[
0,
0,
0
]
] |
[
[
-0.006467759231719147,
0.00041554811208471967,
0.010973319465372822
],
[
0.00041554811208471967,
-0.03806934177429046,
0.0077238425834819996
],
[
0.010973319465372822,
0.0077238425834819996,
-0.013946422710129707
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1158531419730513799785074
|
11585314197305137997850744624576816441240286805013460214379084548778663156150448171233588101613463765546583054144564731513934063555598935209471077376408574
|
3851646695481697031182253821727306181428223031284694991402587417803563278898725420419341760493906185305771406767866888876753169742568147441490367386306715
|
[
[
3.35786309821,
0,
0
],
[
-0.0118163877973,
3.20129973628,
0
],
[
1.77232565046,
1.70642913849,
1.65660690481
]
] |
[
[
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_4335094940473445405455787
|
4335094940473445405455787175476205836478768887738368286080007604538857535365096885163377442579880185981032005306268987358420393358194671190126864255244834
| 2025-04-17T17:56:16
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -1,227.676968
|
[
[
0.15912503,
-0.73329043,
0.29446806
],
[
-0.41699962,
0.50666634,
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],
[
-0.18923963,
0.51953725,
0.24737905
],
[
0.03935567,
-0.48950013,
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],
[
-0.07185495,
0.23348296,
-0.44071655
],
[
0.38482971,
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-0.32008226
],
[
0.39183194,
0.82499977,
0.05380596
],
[
0.19364634,
-0.26806471,
-0.34253028
],
[
-0.4111579,
-0.23718749,
-0.27221639
],
[
0.56229576,
-0.24462241,
0.66508406
],
[
0.1467076,
0.46273076,
0.32748809
],
[
-0.56597191,
-0.15657816,
-0.12599481
],
[
-0.24525046,
0.55470335,
0.62979908
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PO_4313280468773767878681214
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| 2025-04-16T16:08:59
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_5758003872698957197967497
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A
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[
1
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[
41
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| 3
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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/9758/MD_6783397796329532213199758.json
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PO_4306965090815062952435595
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| 2025-04-16T20:58:52
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_4020759287209995451610214
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Nb2
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A
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41,
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| 1
| 3
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1
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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_4361392444791005837688145
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| 2025-04-16T17:31:41
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_1591033479363235688793981
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A
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| 1
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1
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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_4372750060038078860399483
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| 2025-04-16T17:17:43
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 212.911965
| 8.760198
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CO_5269834106409849427197116
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Nb54
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A
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/6382/MD_9956398272747366291036382.json
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PO_4375472737565457204314238
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| 2025-04-16T17:07:20
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_9512456927364813834847624
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Nb
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A
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4368587031153610883857428
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| 2025-04-16T17:13:54
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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DS_tbpx3pawtlgt_0
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DS_tbpx3pawtlgt_0
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PO_4346572666413542713251528
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| 2025-04-16T21:56:50
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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DS_tbpx3pawtlgt_0
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DS_tbpx3pawtlgt_0
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Nb53
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PO_4353371859808345754976019
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| 2025-04-16T20:29:44
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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DS_tbpx3pawtlgt_0
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DS_tbpx3pawtlgt_0
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PO_4384926344923216313997849
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DS_tbpx3pawtlgt_0
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6382/MD_9956398272747366291036382.json
| null |
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{"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_4384951370741230085823305
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| 2025-04-16T18:52:09
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DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -501.1037
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[] | null | null | null | null | null | null | 215.887978
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| null |
CO_8429420745118253881461037
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true,
true
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Nb55
|
Nb
|
A
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[
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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/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"}
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PO_4383878714289328555364476
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| 2025-04-16T17:32:02
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.175448
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[
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0,
0,
0
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[
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| 0
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CO_1637156174487328009703307
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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
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4394147631108307703790228
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| 2025-04-16T21:21:56
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.205326
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[
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0
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| 0
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CO_3632464499488746878403485
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0
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4404711517419585546640864
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4404711517419585546640864011576187647154203577814724420645804701524929715186519899227266899380017210348289014077642521945392494894320476074006296959193280
| 2025-04-16T15:23:10
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.13698
|
[
[
0,
0,
0
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[
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0.0747953275712559
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| 0
| null |
CO_8793045181214203888778150
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[
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
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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{"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_4400409610004289466059985
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| 2025-04-16T18:04:10
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DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -1,234.467563
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data/MD/6111/MD_6076148453916914294816111.json
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DS_tbpx3pawtlgt_0
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data/MD/0237/MD_7940789923608474251760237.json
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DS_tbpx3pawtlgt_0
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A
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| 1
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data/MD/7781/MD_9319549970378023349687781.json
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PO_4800284354631243410470291
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| 2025-04-16T16:00:44
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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 | 1.125825
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CO_1113494137534764190653094
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[
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true
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Nb53
|
Nb
|
A
|
[
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[
1
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41,
41,
41,
41,
41,
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41,
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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
|
data/MD/3010/MD_5234734523757151295413010.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_4800295309841428053005641
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| 2025-04-16T21:51:00
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.406293
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[
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[
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| 0
| null |
CO_1005244985969722705261579
|
10052449859697227052615791785807840936148761510560647085822292817594613481088002157987931163527731303807873889379556253252076112650697066967774294292039993
|
9960927638811048042280149069387548083038875562544206542148623358764870597110245170474460927062278732170411469367754717637002845281460266135964085551061111
|
[
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0.0305369739162,
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[
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3.39456662444,
0.0585002237115
],
[
0.122805265844,
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3.33309808339
]
] |
[
[
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
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[
0.005706438928960386,
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0.004016302838562728
],
[
0.009765676759264518,
0.004016302838562728,
-0.030779248198851895
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9389794613935304312395988
|
9389794613935304312395988908661673701750019350856814921519913512873049979748368490661040471230261456903896302555217555846125151238631136024566079162684865
|
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|
[
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3.25344680899,
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0
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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
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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[
-0.0453804,
0.00919242,
0.00019045
],
[
0.0453804,
-0.00919242,
-0.00019045
]
] |
[
[
-0.04473737448758525,
0.0001250259287267555,
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],
[
0.0001250259287267555,
-0.041090950757443144,
0.0071044343502648455
],
[
-0.0014346786054446146,
0.0071044343502648455,
-0.039859989317589
]
] | null | null | null | null | null | null | 0.046302
| 0.015434
| null |
CO_3942810168738394798374704
|
3942810168738394798374704124327231028370241742464028993008601816242136439257428216393497020504225306923313683150041888781544913520436923010281998110919588
|
623298714463634798553238616308915450058432311355337689291802115605531196117014843811619438921495695504109610005318610624296694843403028931862322576946213
|
[
[
0.0203894065425,
3.88159160921,
3.80252901886
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[
3.77693130563,
0.0679452781228,
3.78387317481
],
[
3.79304815971,
3.77760238317,
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]
] |
[
[
0.9487961,
0.9658924,
0.94587147
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[
2.83726177,
0.99986505,
2.83780805
],
[
2.8453202,
2.85469361,
0.93615622
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[
0.95899081,
2.90668821,
2.84713598
],
[
3.79518443,
3.86356964,
3.78348585
],
[
5.69277666,
5.79535445,
5.67522877
]
] |
[
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
|
4447101298349240191000687014300025775181716689615024998192307746865174545729420975295097275758898756424436945152038267828494071610900793938457374720139728
|
7960106503232718316394569936912381583483710550015445919214725101776332428950519547598450966199231096789340612150494225272718103403734916510290610028623261
|
[
[
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
|
4423532811127301984730214092872207904520304256229796343249948943223396434088513050349392664412675127767591384736103583156693740537759290445914469929918905
| 2025-04-16T17:56:02
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.200971
|
[
[
0,
0,
0
]
] |
[
[
0.024027051443794245,
-0.0011127428879302579,
-0.010612707069402082
],
[
-0.0011127428879302579,
-0.0019048731584154523,
-0.0020902975967316212
],
[
-0.010612707069402082,
-0.0020902975967316212,
-0.006335646961881466
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5586503725161014518070071
|
5586503725161014518070071185047200373085995875160250274315699972787934080043919430689820185124811357029862611324673211079264585823978094651420934036276723
|
12715817588981129267572171541269378397449412761552356242483184860600381869130777080132573386638693112070850446871303017264011029257781085310758874260836577
|
[
[
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
| 0
| null |
CO_4098118187329339290082157
|
4098118187329339290082157483446535249397213644527066031506870570024762124419507945731920789245011391548236505812320007923260515552708686961563932168408310
|
13178296394474120911027071386728297136704627935603919696151534225953039474934865056632766604421109582748366048739382455476038161091945605624148835908649133
|
[
[
3.31172403759,
0,
0
],
[
-0.204653750352,
3.33801162451,
0
],
[
1.50698699633,
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_4429966821210871628690638
|
4429966821210871628690638201180182611595343673040152904283562686419710643690025632323377809251947654739878629772500309171850212849277950936782257167733599
| 2025-04-16T15:43:54
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.190883
|
[
[
0,
0,
0
]
] |
[
[
-0.03055834530000213,
0.006574991566614314,
0.00964194244220126
],
[
0.006574991566614314,
0.014498614128064292,
-0.011847789109866452
],
[
0.00964194244220126,
-0.011847789109866452,
-0.0029213833351685093
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9815551989595824611939270
|
9815551989595824611939270471738618785964121285718724504403436075836029605306558435568346737979668835091170680514900840485763810980493966721883881816401571
|
8010363699213906767253525080895164593800106787883630392612418275988344497783242324700293644429844195062989080679869889098728194242634375725064454392540243
|
[
[
3.17859559263,
0,
0
],
[
0.137073662232,
3.4148226727,
0
],
[
1.77299823676,
1.60812972934,
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_4429928345239612403945463
|
4429928345239612403945463608579163414273495234944015211569378226175614197175461729903730765637458073408059204698685264419976137011255650746991615375702641
| 2025-04-16T18:05:23
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.895467
|
[
[
0,
0,
0
]
] |
[
[
0.013704846085598094,
0.00667168068190841,
0.0009413165879601313
],
[
0.00667168068190841,
0.018555059338707654,
-0.0028213706349932105
],
[
0.0009413165879601313,
-0.0028213706349932105,
0.005256978294812576
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7019803613534028082843319
|
7019803613534028082843319240708179733826525682587548817358146465881704928472022623070106505960912376448962887173222970075760344791189629160319208659838209
|
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Nb
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Nb
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A
|
[
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[
1
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[
41
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| 1
| 3
|
[
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1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0092/MD_3899010675055765347650092.json
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PO_4429432825938670777211260
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| 2025-04-16T20:19:02
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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| 0
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CO_5521671394074184015096015
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Nb2
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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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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/7781/MD_9319549970378023349687781.json
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PO_4431962539716642991302298
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| 2025-04-16T16:31:02
|
DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_4453085824923111416209683
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[
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true,
true
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Nb6
|
Nb
|
A
|
[
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[
1
] |
[
41,
41,
41,
41,
41,
41
] | 6
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7700/MD_1175318663105323897157700.json
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PO_4802811818547426616731975
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| 2025-04-16T16:42:03
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -548.768922
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[
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[] | null | null | null | null | null | null | 1.60543
| 0.842361
| null |
CO_1071188137061153914145860
|
10711881370611539141458605272361716556722838143075359696209564360217770504397344008130333664975043350729479222661001222489099595741939949508314969938671827
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[
8.38126994,
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]
] |
[
true,
true,
true
] |
Nb54
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
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41,
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"phonon"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/5545/MD_1269528509913707781945545.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_4833966438156717320010045
|
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| 2025-04-16T18:07:48
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.193657
|
[
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0
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[
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_7652987104075751443058818
|
7652987104075751443058818595207331190270693331417709182139827726983362221215449395690516094625333884412936876127196783947477729006210583685301769598663989
|
1057168991050344689305605019784903926022794475952023813391155327217831877229303005367107578039603346028434040641648036580457105308757948427835056263794707
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[
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0
],
[
1.39520411144,
1.70372214913,
1.68625509451
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"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_4833039307869415933321917
|
4833039307869415933321917250151550890105984771574697985635542498553884077267648703569722132858887649498978178468939337958476054059335274898692224238733901
| 2025-04-16T16:03:51
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.099539
|
[
[
0,
0,
0
]
] |
[
[
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[
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],
[
0.01587165615195766,
-0.01139014885318239,
0.019362932517685918
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5442032456225823352996249
|
5442032456225823352996249410089726319510975234775802155972243269295273595602810640974555188540388500844732055620624152295697015508267279034768323640240184
|
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|
[
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0
],
[
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1.71867352347
]
] |
[
[
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_4836333900430229334285439
|
4836333900430229334285439754416171340176705409554958202716096833732114616984901170860740304351343069822204399991442228398409160891948978732388799365058919
| 2025-04-16T17:08:55
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.170621
|
[
[
0,
0,
0
]
] |
[
[
-0.04806395173310185,
0.0016651768758605045,
0.005676546706481319
],
[
0.0016651768758605045,
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0.0022960251649205847
],
[
0.005676546706481319,
0.0022960251649205847,
-0.04343792702155853
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1224362109281960917722119
|
12243621092819609177221190594940577670680233533358518574870220451858006819923201652492404454629009977976236635180667619115585943186091939554557477772090459
|
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|
[
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3.32066730629,
0,
0
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[
0.0976590923487,
3.10707257439,
0
],
[
1.74417516498,
1.59436783556,
1.66737303665
]
] |
[
[
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_4829495225407843960995395
|
4829495225407843960995395092715414280264276448579209258741169070735117199713060882511818871223559192934700666941291760376685622109367541867010098749774635
| 2025-04-16T20:50:01
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.149529
|
[
[
0,
0,
0
]
] |
[
[
0.04557679666025768,
-0.007411494953678228,
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],
[
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],
[
-0.0048310139465997815,
-0.0002199810092247427,
-0.04327559034371811
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1487633754294530179632275
|
1487633754294530179632275383275043549758428076774405565583064738378985442870545575732761541471721037701610597206852300626769155263608870004150077993166809
|
11110009167948992654676632672767083682145534359070691201311351656039173339064005829281186021053171983203657142128033692995519656480010915890049456740727532
|
[
[
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0,
0
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[
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3.26641299542,
0
],
[
1.55718246053,
1.63608397797,
1.55721375282
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_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
|
5117079629259652644544403610954795455667697737753379448655643683975064716744919395272677943580532026558049762028935835906177905535136603159011266055930457
|
9586165578999624701401516375483695077980265167080428278441577069856498448100448766423289638985302943250151761305070336224101673922549272216784455246557471
|
[
[
30,
0,
0
],
[
0,
18,
0
],
[
0,
0,
17
]
] |
[
[
0,
0,
0
],
[
3,
0,
0
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dimer"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/8042/MD_3665156541636526551758042.json
| null |
{"configuration_type": "dimer", "hash": "3665156541636526551758042324463438623482566162366540072058420281939344347627285406387836306321922017102524444963753134885861260049530726392320786009670566", "id": "MD_3665156541636526551758042"}
|
{"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
|
4814948652188452909824688504992887372028572788558855832917086028563068897908211100927161281779603300482117772294747155440000521209599088000283140577340818
| 2025-04-16T18:56:50
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -79.931018
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.14832927,
0.10832886,
-0.05607483
],
[
-0.14832927,
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0.05607483
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[
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0.05458134
],
[
0.10040899,
0.22993845,
-0.05458134
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[
0.08704057,
-0.15124918,
0.0254727
],
[
-0.08704057,
0.15124918,
-0.0254727
]
] |
[
[
0.07597364206913151,
0.005875765254458438,
0.006551136169209526
],
[
0.005875765254458438,
0.0778411622732938,
0.01209766146151119
],
[
0.006551136169209526,
0.01209766146151119,
0.10832745765131147
]
] | null | null | null | null | null | null | 0.256774
| 0.156293
| null |
CO_1157569285474672947045621
|
1157569285474672947045621575378863265787512235925399765062289371860185337223043015168905737358990788557791730024216202788208125830401460442093874071683222
|
1570962523219050110922175993994218621226819090100953524588058717237183216995080916212450038750478955231166474810091525557479960603413248727296727945447699
|
[
[
5.28565396377,
0.346753574748,
0.370304205695
],
[
-0.103389528961,
5.38705142923,
0.302826451582
],
[
-0.131334406871,
0.145765494942,
5.77138951342
]
] |
[
[
0,
0,
0
],
[
2.52546502,
2.93978525,
3.22226008
],
[
1.26971873,
2.7802141,
0.24398928
],
[
3.91254571,
2.95359089,
0.42914137
],
[
-0.09151458,
1.4196456,
2.96140137
],
[
-0.14320935,
4.11317132,
3.11281459
],
[
2.60999338,
0.20981816,
1.62799948
],
[
2.54432618,
0.28270091,
4.51369423
]
] |
[
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_4819364463394142266124930
|
481936446339414226612493067269004537951316925347070611468895630760010151437189026687160105256413370701332183926421959073227514557455062612902400707290903
| 2025-04-16T18:15:45
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.215641
|
[
[
0,
0,
0
]
] |
[
[
-0.005513180672670295,
0.000021413232195865616,
-0.00015949102407471772
],
[
0.000021413232195865616,
-0.005272253364791622,
0.0022526675168902974
],
[
-0.00015949102407471772,
0.0022526675168902974,
-0.0039222291715013445
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8753342837706706271944219
|
8753342837706706271944219080667609750104283987742311298367254313570634823315934917261930706981972235574773056854958651249444301476193688226687978097020618
|
9893580101276263164872853475141435832124359050299790343253053127632685789269174805686598496845049019815497984272286558996317886017151131645289925956894458
|
[
[
3.30235597372,
0,
0
],
[
0.00831513613172,
3.30140602977,
0
],
[
1.65330560139,
1.67906667766,
1.65167846566
]
] |
[
[
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_4858756618620001139731835
|
4858756618620001139731835742502271928062080964496184902059675533686416921027893508325931070348026537490584145714267667099075279720718963220921121843658134
| 2025-04-16T16:29:25
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.155204
|
[
[
0,
0,
0
]
] |
[
[
0.01831022537664168,
0.013245762074210125,
0.03375385129073273
],
[
0.013245762074210125,
0.0020188397508780808,
0.008900712739715834
],
[
0.03375385129073273,
0.008900712739715834,
0.03376099627081763
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5670108750388518718749909
|
5670108750388518718749909406130463321493565779911995623199086251668974982500537784585728874153644490602181092778438895714472849846572697487851196831798788
|
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0,
0
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] |
[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4858600516707339746758737
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| 2025-04-16T19:57:19
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.223413
|
[
[
0,
0,
0
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| 0
| null |
CO_2944117243840643088614240
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true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"sc"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/9758/MD_6783397796329532213199758.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_4856767961849766049810881
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| 2025-04-16T15:42:40
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.173915
|
[
[
0,
0,
0
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0.00012621479266063503,
0.005803611305589935,
0.004491341632737255
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1011788508039909512715703
|
10117885080399095127157036041390100547870096340743236092976873390722035753863337856967575885726251949218949299111536049756980491841215509107043538313027191
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[
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0
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4865669595229548248228143
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| 2025-04-17T17:45:49
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -79.053097
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[
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0
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0
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0.11623181171328188
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] | null | null | null | null | null | null | 0.201801
| 0.141026
| null |
CO_9077948680268850274142086
|
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[
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[
true,
true,
true
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Nb8
|
Nb
|
A
|
[
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] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"A15"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3149/MD_3143961682395066258923149.json
| null |
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|
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|
PO_4862644051632979503082161
|
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| 2025-04-16T17:11:15
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.395365
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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0.0021438176075016815,
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_5732711790063176751971433
|
5732711790063176751971433945840869406196642792468775591331770309795820841202281721188847877433124396381255889856278557555424907658403696439659294349330522
|
3176210607946911175204735788402655487242679318719271860490802864380985309165278956144310922894206990024688954414460623145124794833230755676779806827506517
|
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[
[
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0
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[
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[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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] | 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_4847552648141210819105679
|
4847552648141210819105679903801223726590296443647756560693445402001603630175696986830238582029745071538442837205168799759149863814409189366238682724568467
| 2025-04-16T16:41:55
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -1,093.90835
|
[
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A
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data/MD/3168/MD_6686363060092726708743168.json
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PO_4871991215351464483170684
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| 2025-04-16T20:22:06
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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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PO_4872978803588168053837137
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| 2025-04-16T17:33:30
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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Nb2
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Nb
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A
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1
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[
41,
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| 1
| 3
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data/MD/7781/MD_9319549970378023349687781.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4872901731685331740861372
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| 2025-04-16T20:46:51
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_9294139802735767444172313
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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_4842981724654539385078308
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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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| 2025-04-16T20:10:30
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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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{"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_4875523710217785352542826
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| 2025-04-16T18:22:11
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_4876271008876802819850871
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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
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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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PO_4874935347909275208935646
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| 2025-04-16T17:44:53
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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Nb6
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Nb
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A
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data/MD/7700/MD_1175318663105323897157700.json
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PO_4878998950657374598913521
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| 2025-04-16T20:44:25
|
DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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CO_6233310471367051438875207
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Nb
|
Nb
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A
|
[
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4883542783658709303409285
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| 2025-04-16T17:06:23
|
DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -20.249587
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[
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| 0
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CO_8328002543542487294816145
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1.91729044,
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] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4898875393265477242222035
|
4898875393265477242222035460870032429877563464364156477107011437285679455196902945479797347909300166118544374589098945728232600772873839872480778792839778
| 2025-04-16T18:07:55
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.185216
|
[
[
0,
0,
0
]
] |
[
[
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0.0003169581826417223,
0.0054473711928456755,
-0.03295915928023649
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4469675393691899946709742
|
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0
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[
[
0,
0,
0
]
] |
[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4911566799509274153002867
|
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| 2025-04-16T18:49:22
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -118.447027
|
[
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0.08073973
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[
-0.1828438,
0.04065217,
0.13499535
]
] |
[] | null | null | null | null | null | null | 0.543819
| 0.296102
| null |
CO_9832636473273556143398620
|
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[
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0
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[
0,
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0
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[
0,
0,
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[
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[
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[
4.65992654,
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[
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[
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[
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[
11.7233032,
0.03472922,
1.59038904
],
[
9.45155379,
2.35001059,
1.61592579
]
] |
[
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_4884132004157503659748246
|
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| 2025-04-16T17:29:14
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -19.742829
|
[
[
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0.12054523,
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[
0.1303952,
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0.00962072
]
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[
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[
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0.012928762229512468
],
[
-0.0055033021487893566,
0.012928762229512468,
-0.046838520963033856
]
] | null | null | null | null | null | null | 0.177839
| 0.177839
| null |
CO_8759319752087936444928124
|
8759319752087936444928124635400024680841603597144423646507882934606344588145212925595277409391623188952402987782805553607016954755503318587865257475329639
|
2622552260019380788686817158070940465216072605515887058632912947538180006815125499802284848611406069759054568412086016723505803060081171120956215119742416
|
[
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[
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[
[
0,
0,
0
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[
0.03363834,
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2.37619001
]
] |
[
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_4893734802812758019610458
|
4893734802812758019610458245849118690086344885305811286975227155532687287891259248746709700455354057855586996731796451687807542322162240295529672800273659
| 2025-04-16T17:10:24
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.182803
|
[
[
0,
0,
0
]
] |
[
[
-0.0004905636431069127,
0.0026799617871455625,
0.013703691412662755
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[
0.0026799617871455625,
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],
[
0.013703691412662755,
-0.007599364746632737,
-0.03707863405244975
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2525542936058239132934530
|
2525542936058239132934530367491362066089396429274603711201259171869218564364462223975353401502099330677415426218232215336600717382892863959338116424365359
|
7735359080550511834208097622970538326097487473821216040767176244676598327134244294242321513413120132135023857417617724344005000253659682936123173561210060
|
[
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0
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[
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0
],
[
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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_4891369105159324278126052
|
4891369105159324278126052224188712335869375315274162464068179835737468531655549654736636560003313548859852449048909012819840948993677920628436060592593423
| 2025-04-16T17:45:08
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.198654
|
[
[
0,
0,
0
]
] |
[
[
-0.0253964389891828,
0.011511574754343043,
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[
0.011511574754343043,
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],
[
-0.003421243462699931,
-0.005792587240077583,
-0.014075355530256918
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5985354188904863021548412
|
5985354188904863021548412295645976422975216168262928425746601695351514685975230238150168546469499249892402265653122035852892435376842069426219943271909815
|
11609969843135768254874852755002002399380741447622711151543940331393547879323329681672984277270668168438352815391715145091665442927229740102221580252934223
|
[
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0
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[
0.294022875537,
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0
],
[
1.76163953741,
1.55753863104,
1.67616314996
]
] |
[
[
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_4894983554110637129856963
|
4894983554110637129856963738151940742474455465580618704331221288219754721251470012830880530368328896223929560161617313157572263425838623612332951406382881
| 2025-04-16T21:17:28
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -1,204.14217
|
[
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0.1025825
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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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[
2.3616011,
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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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