property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
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int32 | software
string | method
string | energy
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list | cauchy_stress
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float64 | atomization_energy
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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_4724864443771046969222709
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| 2025-04-16T21:44:51
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DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
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[
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CO_1112523381462208338787067
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Nb
|
Nb
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A
|
[
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[
1
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[
41
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| 1
| 3
|
[
1,
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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{"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_4724629672031180867758274
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| 2025-04-16T17:15:37
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DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.207656
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[
[
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0
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[
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CO_5462595450603925439619281
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[
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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| 2025-04-17T17:56:16
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -59.597372
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[
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0
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0.07551309263870064
]
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CO_2447664864885405439980769
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[
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[
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5.54525245
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] |
[
true,
true,
true
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Nb6
|
Nb
|
A
|
[
"Nb"
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[
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_4715408808396589192599331
|
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| 2025-04-16T21:28:46
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -14.97072
|
[
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[
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[
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],
[
-0.011340273003678207,
0.008001381404263224,
-0.05638694660574536
]
] | null | null | null | null | null | null | 2.684036
| 2.684036
| null |
CO_5355500885930573881582385
|
5355500885930573881582385515058760582835404926314524998691280000898128856077966393008922257305311638040966962113948154938663319347986221409064991796354630
|
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|
[
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[
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[
[
0,
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0
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[
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1.45945188
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4701048421277317417141388
|
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| 2025-04-16T18:12:11
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.379297
|
[
[
0,
0,
0
],
[
0,
0,
0
]
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[
[
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[
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],
[
0.0030682119163367885,
-0.008471550803951879,
-0.0577713638735207
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6220214045468917858060668
|
6220214045468917858060668351012490455525136231796289583800634234826451250410656554471853144918028019992467909498177218392618196532447194590147629597010469
|
2838555872161304173803430528771669429696902178970054429512083438634992488766914860871426504870898856632389505281801292191105463001879622011794340516478209
|
[
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[
0.0412530138587,
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[
0.0800329036262,
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3.22942816382
]
] |
[
[
0,
0,
0
],
[
1.69118816,
1.66684416,
1.56789217
]
] |
[
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_4703140727765346620542075
|
4703140727765346620542075242872151533923564799088550418859871120952908453130811626809707950430511419312392572145592394938485056427871600835300974053259148
| 2025-04-16T20:28:56
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.211167
|
[
[
0,
0,
0
]
] |
[
[
-0.02161962522753664,
0.0007329630046739333,
0.0023547097997921383
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[
0.0007329630046739333,
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0.0037612299616422928
],
[
0.0023547097997921383,
0.0037612299616422928,
-0.012154875128750055
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3394383641700116883876962
|
339438364170011688387696213913352129742507667121408379218765043092943762529925748169169966709433680868226875926739790026943852515027885325009826901188731
|
2646003989091307659005647855528965736179577869217228818667539637760618360306853565152146297208408664918661956304772856305186006887259078899983954828577598
|
[
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0,
0
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[
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3.29448286951,
0
],
[
1.67179259692,
1.70712287048,
1.65400595568
]
] |
[
[
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_4706897846528974404219633
|
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| 2025-04-16T16:08:27
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.172256
|
[
[
0,
0,
0
]
] |
[
[
0.0422043911714653,
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],
[
-0.005323334418488586,
-0.008779088433449949,
0.052005786870383625
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1683222291524882256740084
|
168322229152488225674008487877127950809926088311770182957202290374848657830663749207023054166559584137818203303409230335693343798966703647123115355398948
|
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|
[
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[
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0
],
[
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]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1064407351598576231154616
|
10644073515985762311546164914726986232595814681123076014000646367686944430061585454158160891077483771090669819614757179745430378919557303416020137975335770
| 2025-04-16T21:14:40
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -19.718267
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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[
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0.015305261087743702
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[
0.003383780052472973,
0.015305261087743702,
-0.29629226105095435
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9717794104900534705849636
|
9717794104900534705849636957639345902516443655925785700354829891279847524421269623200539297376742689417625496921092920166224193004861945911364639807156811
|
1802935015276775224681799397024613589870860141282404530535841222073795396085396393815175004161690510768169927162076491931398566157118761156677444389916303
|
[
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0.217668338913,
3.064333499,
0.205969269542
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[
0.00488853364291,
0.0566939865062,
3.00659632012
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[
[
0,
0,
0
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[
1.76101219,
1.41461833,
1.60748577
]
] |
[
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_1064492725734043937800110
|
10644927257340439378001105431618296035657533250601901315828836765024386223220576782537416834912973908657482476644177228015809483684765588782183975299266500
| 2025-04-16T19:06:05
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.222813
|
[
[
0,
0,
0
]
] |
[
[
-0.02053341108769463,
0.008468369194658357,
0.008435552182286449
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[
0.008468369194658357,
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],
[
0.008435552182286449,
-0.0026263359765556493,
-0.0022141853987548846
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8463928165588714986521252
|
8463928165588714986521252839102653686150646785797942990581182826721882616914516656746132076123560149007005817738983290498227904152163055458633968320861509
|
9882557390950623859592929666144464136562799892849721549385781225516940727390182097387080653032890394987109770181345461388354504524271336654372188446778469
|
[
[
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0.00545690775531
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[
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[
-0.0379438719446,
0.0353914221571,
2.73446983083
]
] |
[
[
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_1022835403280236299833676
|
1022835403280236299833676265132986570551346282165050902032746468780167976919359272871612095482438101266238950354179504707658280575631393871509622393947456
| 2025-04-17T17:45:49
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.186377
|
[
[
0,
0,
0
]
] |
[
[
0.05034782119698343,
0.0006380069317779248,
-0.002293587855601889
],
[
0.0006380069317779248,
0.05633085033704907,
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],
[
-0.002293587855601889,
-0.0016808402488441465,
0.05328150666541376
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1094133853781222459115431
|
10941338537812224591154317614147969896281888093895160948645054728572457015225742541007944148555434863941391674190124955548696257466093405119049140709086610
|
378040465094949374588241035923079525002906054692436659101314864377830548854563853122547044231986156145386027911055115401751348170983967903636747746483675
|
[
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3.34889276846,
0,
0
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[
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3.39189297518,
0
],
[
1.60271145702,
1.66812439423,
1.68368002129
]
] |
[
[
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_1065213037144063793199856
|
10652130371440637931998561512625546942367438554820438389330765433512736082210088866314312275547264607210782503706848560420224376664360047931658155653047463
| 2025-04-16T16:10:07
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.897536
|
[
[
0,
0,
0
]
] |
[
[
0.030075615705785323,
-0.0006427882460853851,
0.0006315862538885176
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[
-0.0006427882460853851,
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-0.0036641920084122086
],
[
0.0006315862538885176,
-0.0036641920084122086,
0.005361833238889258
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5256570162191287186923946
|
5256570162191287186923946943179466040854981370818353043273105047219762511514144540966992193921351117196855286153194403174227265043805768392836053690312454
|
5793797072297822343513361527963605874903818730679629985293701679528434491585626627068335936493984000062632783538785542658709203201120647570191471381356227
|
[
[
0.0417630746534,
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2.13986239716
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[
2.11348875922,
-0.00665275296268,
2.08135630396
],
[
2.10200082397,
2.12456154393,
-0.0154290469768
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1064777866779336029735163
|
10647778667793360297351633399074438286305137883560387516724593740452724938894223049812145326454615402615633860427120625553796795261515764840815413318014755
| 2025-04-16T21:09:01
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -60.231882
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03050919,
0.03707401,
-0.00879476
],
[
-0.03050919,
-0.03707401,
0.00879476
]
] |
[
[
0.03445735510881982,
0.0015007537738268184,
-0.0054360681755826635
],
[
0.0015007537738268184,
0.02861928113589614,
-0.005193186476434036
],
[
-0.0054360681755826635,
-0.005193186476434036,
0.04039492004174101
]
] | null | null | null | null | null | null | 0.048812
| 0.016271
| null |
CO_3446236109305205161965231
|
3446236109305205161965231162267643700965438007594782357707782437706531743840416921699719017227386865942915366229869494595300223038905597518237473393934952
|
4514887082961185375087508013733296200575781326956101441858301124629785955564897729635760177427316282039917998523986284482393382776154986685324308042484666
|
[
[
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3.76581596158,
3.9216060937
],
[
3.79819739307,
-0.0568012999558,
3.92149231075
],
[
3.88870826221,
3.86198893138,
-0.00764890514338
]
] |
[
[
0.9509866,
0.94637545,
0.97943118
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[
2.8500853,
0.9179748,
2.94017735
],
[
2.89534072,
2.87736992,
0.97560674
],
[
0.91148014,
2.82928342,
2.94023424
],
[
3.80394638,
3.78550179,
3.91772475
],
[
5.70591955,
5.67825269,
5.87658712
]
] |
[
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_1065409090422139266974475
|
10654090904221392669744754935353805983264009829470034596184670295191796707016532396855074023781284883652618212719932850006524964904353187183437875171182121
| 2025-04-16T21:57:13
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -116.154917
|
[
[
-0.12813635,
0.32495227,
1.61644371
],
[
0.16292035,
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],
[
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0.06912036,
0.70475629
],
[
0.06271508,
0.01293815,
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],
[
0.10014371,
0.51916725,
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],
[
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-0.22350776
],
[
-0.03460301,
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-0.57326531
],
[
0.11742408,
-0.05277599,
0.52598071
],
[
0.23453925,
0.14611222,
0.43521421
],
[
-0.33062653,
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0.0431921
],
[
0.03918888,
0.62003176,
0.65299271
],
[
0.10475179,
-0.12932044,
-1.54510627
]
] |
[] | null | null | null | null | null | null | 1.653754
| 0.802169
| null |
CO_1229285871806704090177648
|
1229285871806704090177648166591242902450402169706132181652001915472325331746545763125697814822101094172668383521407739349430636787476548419111580547279401
|
1351077850166016321631101193886220040447881588633386232276381229152122490167842846062094375656130046038856941713316985596897492076155760827017336652025478
|
[
[
4.67629094564,
0,
0
],
[
2.33814547281,
4.04978675524,
0
],
[
0,
0,
29.1709994077
]
] |
[
[
2.4392088,
1.26104927,
9.27923539
],
[
0.02813572,
2.79885859,
10.30177012
],
[
0.03352578,
0.07649851,
10.98330778
],
[
2.35927916,
1.36748762,
12.15373942
],
[
0.00370068,
2.67865242,
13.17802
],
[
0.04201924,
0.05149659,
14.11182009
],
[
2.35715628,
1.36985096,
15.18563156
],
[
-0.02247974,
2.69996128,
16.02935004
],
[
-0.04281879,
-0.01960096,
17.03521646
],
[
2.35130972,
1.37031245,
18.09629591
],
[
-0.04937152,
2.61061311,
18.84281884
],
[
-0.14708342,
-0.0660328,
19.82879082
]
] |
[
true,
true,
true
] |
Nb12
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_111"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3374/MD_1881063074761894651153374.json
| null |
{"configuration_type": "surface_111", "hash": "1881063074761894651153374312216746206355428008226579497004803915080153686581394744847699812159559477576101259734819962189563960496583308509200532690628177", "id": "MD_1881063074761894651153374"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1065880621800641558036273
|
10658806218006415580362737116429412635651516904394060599840823198249381297662061538721151437771259972389587869140394015383800785022834940217484649724331609
| 2025-04-16T17:09:36
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
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| null |
CO_4207056985319267273570184
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Nb2
|
Nb
|
A
|
[
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[
1
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[
41,
41
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
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|
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PO_1066023921088739608946844
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| 2025-04-16T21:14:40
|
DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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| 0
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CO_1036814389207559618272635
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Nb2
|
Nb
|
A
|
[
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[
1
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[
41,
41
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
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|
PO_1022497754093835312966067
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| 2025-04-16T16:03:20
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.156568
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[
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0,
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0
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| 0
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CO_2676893836460006858307290
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Nb
|
Nb
|
A
|
[
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[
1
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[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
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|
PO_1064325548748858751027460
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| 2025-04-16T18:09:14
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -522.643346
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[
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] |
[] | null | null | null | null | null | null | 36.562426
| 2.284557
| null |
CO_8359612826870218986478018
|
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[
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] |
[
true,
true,
true
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Nb53
|
Nb
|
A
|
[
"Nb"
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[
1
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[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
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41,
41,
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53
| 1
| 3
|
[
1,
1,
1
] |
[
"short_range"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6382/MD_9956398272747366291036382.json
| null |
{"configuration_type": "short_range", "hash": "9956398272747366291036382529489773117879642403164890897439469205727833973170292869991352542794372960827825552402826165940873664702824133024267774123712372", "id": "MD_9956398272747366291036382"}
|
{"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_4739124168309694905512805
|
473912416830969490551280538988414980764589370353270579318729230085064629581083803961447592976922113969566482838702968209178086152860470209859548646801173
| 2025-04-16T20:38:41
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.254724
|
[
[
0,
0,
0
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[
0,
0,
0
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] |
[
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[
0.00011937979715665477,
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_4533928821228648799041840
|
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[
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0,
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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
] |
[
"bcc_distorted"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4739454741573357231323656
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| 2025-04-16T16:56:18
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -17.601029
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[
[
0,
0,
0
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[
0,
0,
0
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[
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-0.23014004666713916,
0.14030444596551916,
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| 0
| null |
CO_4306601960054172123351526
|
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[
[
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0,
0
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[
1.65007951,
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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_4753615415071785056796679
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| 2025-04-16T18:36:02
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -121.943758
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[
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0.09087968
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[
-0.35137019,
0.12094519,
0.77002505
]
] |
[] | null | null | null | null | null | null | 1.598326
| 0.822638
| null |
CO_8990878002466684302747027
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[
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[
0,
4.6775383328,
0
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[
0,
0,
3.30751907079
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[
[
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1.62302756
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[
9.40164137,
2.35482796,
1.60812398
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] |
[
true,
true,
true
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Nb12
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"gamma_surface"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6278/MD_8187928883878227384086278.json
| null |
{"configuration_type": "gamma_surface", "hash": "8187928883878227384086278777450288552706158389816238082316693212825118286657735294364658921015607926374513056424810761180830681265991336914376806163956337", "id": "MD_8187928883878227384086278"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4738152957841444699396194
|
4738152957841444699396194210819808540254190648969230280054434935623385344777757130426371349357099149507761980376776482376020075255728979900697235880542002
| 2025-04-17T18:48:22
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.16193
|
[
[
0,
0,
0
]
] |
[
[
0.07334199695874981,
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[
-0.003880931602220597,
-0.004214769958777877,
0.030696887547548065
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7705918562255019540524355
|
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|
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0
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[
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[
[
0,
0,
0
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] |
[
true,
true,
true
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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_4745215324709832728798044
|
4745215324709832728798044373278455308211588656534107253902561016445736057029312899978432920426401138059237139936282597743353944818862067456508853930033439
| 2025-04-16T18:55:55
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -60.307414
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0.00497466,
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[
-0.00497466,
0.02410531,
0.01039725
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[
[
0.0162451956308215,
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[
0.0016531857134921481,
0.004673354705585697,
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],
[
0.003694395388846259,
-0.0010167252591605136,
0.0038019985255793856
]
] | null | null | null | null | null | null | 0.026719
| 0.008906
| null |
CO_8778731963290626214727451
|
8778731963290626214727451380753801784854487108050693330955869461874831858859445655667883973263734379776829018861241790976296670884420261133890353339381319
|
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|
[
[
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[
3.89788036023,
0.0315987823435,
3.87333448534
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[
3.89222726663,
3.85464492109,
0.036340720978
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[
[
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[
2.92198687,
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[
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[
0.97017966,
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2.866972
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[
3.89218678,
3.85763179,
3.85744768
],
[
5.83828017,
5.78644768,
5.78617153
]
] |
[
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_4749541135022848259163850
|
4749541135022848259163850174181591133748171748062047068396896470895149021068026302170694520204098962825289677031708094444895237286857755616667975494967872
| 2025-04-16T15:44:12
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -15.34564
|
[
[
-0.03942258,
0.39378967,
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],
[
0.03942258,
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0.16754297
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] |
[
[
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[
0.002857987559263027,
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],
[
-0.0007789842978581736,
0.00016384382133160589,
0.011222151213912556
]
] | null | null | null | null | null | null | 0.429762
| 0.429762
| null |
CO_1243498882891791711266036
|
12434988828917917112660362344586845355573092875598763387100028881116619938695381718999989024179111181084368592841392467786318572233086406233599903511257211
|
7784006795399718512135967422398939620062543518769640286964723769001241243873387747381118588913039385739708198808476381387119441195705180944461113959994854
|
[
[
0.0263006545608,
3.13254197618,
3.16660773172
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[
3.08896312855,
0.199891999361,
3.19006328229
],
[
2.67493146991,
3.18733598803,
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]
] |
[
[
0,
0,
0
],
[
1.44754881,
1.62994249,
1.56585456
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4757849923175833532542939
|
475784992317583353254293964005483905443204798746862074913541349789549491261041530914881921980529025073942409100646788387663852719256012537196238976837151
| 2025-04-16T17:21:11
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.148783
|
[
[
0,
0,
0
]
] |
[
[
-0.10937317148760473,
0.0007134459679151296,
0.0004921012326381364
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[
0.0007134459679151296,
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0.001165863916469097
],
[
0.0004921012326381364,
0.001165863916469097,
-0.09315827466370878
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1034811218369727198047892
|
10348112183697271980478926524375010489463868592273739364843291029437949998708702808929170778186725816523981251083567143747991069665898196464711892264381775
|
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|
[
[
3.12220765828,
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0
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[
0.00944015045535,
3.3500139986,
0
],
[
1.54225727399,
1.68785638552,
1.61244377956
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_4757026718185926604688098
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| 2025-04-16T18:54:58
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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A
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4760000794458847950289512
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| 2025-04-16T21:51:00
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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A
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4728399571630974272758022
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| 2025-04-16T21:57:13
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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 | 1.535613
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CO_6634925500005976680984332
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Nb53
|
Nb
|
A
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[
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| 1
| 3
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1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3010/MD_5234734523757151295413010.json
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|
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PO_4730219003531397454529358
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| 2025-04-16T20:35:09
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.835441
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[
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| 0
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CO_3659974862842534447498232
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Nb
|
Nb
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A
|
[
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[
1
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[
41
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| 1
| 3
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0092/MD_3899010675055765347650092.json
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PO_4731619768749113263927805
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4731619768749113263927805604649148630945122055255624037988970717065057684770066815680748724540611105908639848425819181628273889762309717626407425451073591
| 2025-04-16T20:58:52
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DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -121.748986
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[] | null | null | null | null | null | null | 1.189065
| 0.693156
| null |
CO_1043076796797912061229731
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[
true,
true,
true
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Nb12
|
Nb
|
A
|
[
"Nb"
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[
1
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[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
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| 1
| 3
|
[
1,
1,
1
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[
"gamma_surface"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6278/MD_8187928883878227384086278.json
| null |
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|
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|
PO_4732065602773932288264952
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| 2025-04-16T17:26:14
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.174254
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[
[
0,
0,
0
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[
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0.04888718586523548
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| 0
| null |
CO_4634682556825530888194452
|
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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"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4772992310416536430578700
|
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| 2025-04-16T21:22:40
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -60.303935
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
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0.02016808,
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[
0.04291707,
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0.00824774
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[
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[
-0.003274346811638091,
0.008126420383980936,
-0.004655576515821916
]
] | null | null | null | null | null | null | 0.048132
| 0.016044
| null |
CO_4508866891075391141162552
|
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[
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[
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3.80770471
],
[
5.86549729,
5.8017202,
5.71155705
]
] |
[
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 |
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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_1024330772313025993669107
|
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| 2025-04-16T21:27:46
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.31939
|
[
[
0,
0,
0
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[
0,
0,
0
]
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[
[
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[
0.0051096991391065254,
-0.005116586600732877,
0.06666283445507616
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1126331966913064968647069
|
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|
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|
[
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[
0.0647974823009,
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[
[
0,
0,
0
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[
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]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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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_1024664517094941489004665
|
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| 2025-04-16T15:41:29
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.172142
|
[
[
0,
0,
0
]
] |
[
[
-0.05114692306460309,
0.0037503566972521877,
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],
[
-0.0064395458940483515,
0.00348076361719448,
0.017606367277995954
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3181470552351470879413215
|
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|
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[
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0
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[
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1.74619847541
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1023415533581899880612574
|
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| 2025-04-16T17:07:20
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -121.88007
|
[
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[
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-0.35209037
]
] |
[] | null | null | null | null | null | null | 0.940442
| 0.588872
| null |
CO_3121971843598174660771904
|
3121971843598174660771904359652150402728945416568722473163776112956532196203825600201032601048324721929094800906390335826712376626230934059200070037161923
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[
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[
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[
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[
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[
9.35148227,
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1.69480763
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] |
[
true,
true,
true
] |
Nb12
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"gamma_surface"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6278/MD_8187928883878227384086278.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1023423530180729667737815
|
10234235301807296677378158917340190809081433538474455822800164688865558170660136916848191415022002959975743340993086841904246807386574348309338287980974425
| 2025-04-16T17:32:26
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.182519
|
[
[
0,
0,
0
]
] |
[
[
-0.06596015020294575,
0.0025522384591760254,
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[
0.0025522384591760254,
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0.01781187362836446
],
[
-0.004537396779872313,
0.01781187362836446,
-0.045259235073469684
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9332963450350770612077028
|
9332963450350770612077028040137046839882948760612847610597657713226088364293008210860478413112118839693079871229393433154282274245122671664284374919792551
|
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0
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[
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1.64216129049
]
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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_1067031531713395489236223
|
10670315317133954892362235752082816634730953983237058382123638130555430546761526961036181833268677715885461279451336941425878145492338173178932680074117358
| 2025-04-16T20:32:44
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.101009
|
[
[
0,
0,
0
]
] |
[
[
0.05130589183044169,
0.0000015408850484707478,
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[
0.0000015408850484707478,
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0.007754755142901957
],
[
-0.004024979690926748,
0.007754755142901957,
0.005432229441502157
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9282746155208945923471893
|
9282746155208945923471893324808736866767108735637879813234033552764129876668089244185764145465960494036058655375121676047798465736952201191071561782837103
|
7813981278633165415889973897380159960348617175708591415206917908280177716933064300258401698226244119623717318056000771463314025690824445749126997201001588
|
[
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3.65779153224,
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0
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3.00474065191,
0
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[
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1.67681429949,
1.67074079195
]
] |
[
[
0,
0,
0
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] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1066747939064547177830222
|
10667479390645471778302223848599936524942296030478270487628338982974262122816191163532861096345858424276324592068213395372195933857853633708289790593281986
| 2025-04-16T18:54:19
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.186093
|
[
[
0,
0,
0
]
] |
[
[
-0.00020657966525236757,
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[
-0.014603861931483629,
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0.006924902015124509
],
[
0.0062686927518471915,
0.006924902015124509,
-0.03307324358131806
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4951080867716615767410697
|
4951080867716615767410697434115313198125490486648735919483041428509885921723924148407794796439867484970750235476328803408031181587129795501742726048570344
|
4649288842449065296853923788856029154460622843511086982129886672163506462597921881518248448626915596273836075704789032266961561789425006560990251045231646
|
[
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0,
0
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[
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3.17741185071,
0
],
[
1.58996360955,
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1.63967964705
]
] |
[
[
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_1066708271238111639852752
|
10667082712381116398527527509912921874693198764165390638104127111304671244969516600990388581130122298771586155913037290253852205621280398506814163584942790
| 2025-04-16T22:03:29
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.158639
|
[
[
0,
0,
0
]
] |
[
[
-0.06393298694437573,
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[
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0.013759576506002184
],
[
0.0041050910459038545,
0.013759576506002184,
-0.030952059907875112
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5479150191655763369975622
|
547915019165576336997562216833567313032574268930835945070084043191602912927183031750405078604309107292952794531888314128123436621301269270961833303745695
|
6511772026232294777890176672615219394616305966089446836145996576811232662705947960032386751969501118428047597434717811557021721536869326532953056315341968
|
[
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0,
0
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[
-0.236784446369,
3.11235554143,
0
],
[
1.52669568995,
1.65168736474,
1.69653214167
]
] |
[
[
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_4787132132459757180536080
|
4787132132459757180536080189463884213715345602601676405493288709310792615553212911909060669534706966495920130638546564039881574895916505969437925648193335
| 2025-04-16T18:10:37
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -118.395135
|
[
[
-0.18914799,
0.15836989,
0.55914635
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[
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0.53395993,
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0.25855328
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[
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[
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0.12447309,
0.2868404
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[
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[
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0.1094895,
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[
0.00551796,
0.12183759,
0.03874568
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[
0.25842175,
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[
0.07616259,
0.119391,
0.03951676
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[
0.1945778,
0.26551674,
-0.37687903
],
[
0.04697364,
-0.05791507,
0.53665603
]
] |
[] | null | null | null | null | null | null | 0.675468
| 0.479464
| null |
CO_1214288591762982554076012
|
12142885917629825540760126543739625425946217455875142157501287282919820767490760946628160282712049927909540101998089209745806091607437266690772690126599608
|
8985897234204729274650963058131479919708570619805089521092260219295415395615065756742439799924198845236864598410555982276591427135480075978675937740651844
|
[
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0,
0
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[
0,
4.67606528231,
0
],
[
0,
0,
3.30647807386
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] |
[
[
0.1401496,
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0.02312921
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[
2.36037305,
2.26701215,
0.07269083
],
[
2.36168845,
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1.6675478
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[
0.0943963,
2.3167855,
1.80605226
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[
4.71829444,
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[
7.02751006,
2.3747985,
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[
7.024213,
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1.69100341
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[
4.70581218,
2.29241845,
1.65993651
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[
9.30397196,
0.09829514,
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[
11.54626323,
2.35959815,
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],
[
11.5273974,
0.01186861,
1.62766643
],
[
9.33091994,
2.41445489,
1.53815431
]
] |
[
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_4788151798405352129845064
|
47881517984053521298450641939746097468068239035391353008783606769712662174748679712823965310245439713880585693458629974342386617762975565279970803536117
| 2025-04-16T15:44:12
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.209814
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.13118869616582002,
0.012904259331695457,
0.0022488538237430485
],
[
0.012904259331695457,
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0.028544508549349284
],
[
0.0022488538237430485,
0.028544508549349284,
-0.03526913991035031
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_2232971200855683666260047
|
2232971200855683666260047127054667829846732414303189173499490283972793218412568387548475823168833027173581841939993631902900589755168622860732275691767665
|
2504790569835834296969976590582169511224508987930913044067309112082916058665353367329217569273235521766740154646298552135788593307054302752570395021642951
|
[
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[
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3.23674731356,
0.174873675916
],
[
0.251900737716,
0.198988615605,
3.43497091885
]
] |
[
[
0,
0,
0
],
[
1.63940269,
1.85363946,
1.68780901
]
] |
[
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_4760269954274126323773921
|
4760269954274126323773921157920224194024163838941691448149639857079421508080359387522715638539139359101307953386492355786101125911083694798847861519353005
| 2025-04-16T16:30:02
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.156566
|
[
[
0,
0,
0
]
] |
[
[
-0.023707232028512187,
-0.011240222916858243,
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],
[
-0.011240222916858243,
0.026889321989043757,
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],
[
-0.026164949385590563,
-0.012255087357443038,
-0.014498789102567624
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4544609590353790169836885
|
4544609590353790169836885418992970756363267401842564300321832222894405209457866077610281672877117829472664357873319269458220764315097790101938257129781562
|
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|
[
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0
],
[
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3.51142722591,
0
],
[
1.28974352325,
1.68134752035,
1.62684899463
]
] |
[
[
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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
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[
41
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| 1
| 3
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[
1,
1,
1
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
| null |
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{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
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PO_4758308075478070315564484
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| 2025-04-16T21:13:40
|
DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -119.384136
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[
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CO_8888931806490159927665077
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[
true,
true,
true
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Nb12
|
Nb
|
A
|
[
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[
1
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[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"surface_100"
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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"}
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PO_4763545184299977476535893
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| 2025-04-16T16:23:37
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.148673
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[
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0,
0,
0
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[
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_3757410601315082845523459
|
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[
[
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[
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true
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Nb
|
Nb
|
A
|
[
"Nb"
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[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"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_4780249380044363260458167
|
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| 2025-04-16T17:32:29
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.189853
|
[
[
0,
0,
0
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[
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[
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| 0
| null |
CO_7064365113819660737738253
|
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[
[
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1068356933654080291573812
|
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| 2025-04-16T16:03:51
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -116.402202
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[
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[
-0.21737146,
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-1.36844174
]
] |
[] | null | null | null | null | null | null | 1.460955
| 0.890259
| null |
CO_3038763788019661337523708
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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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] |
[
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_111"
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3374/MD_1881063074761894651153374.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_1068775893554753101456602
|
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| 2025-04-16T20:35:09
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.206314
|
[
[
0,
0,
0
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[
[
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[
0.006184395853342502,
0.0028296706562478645,
0.008629332977723163
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1239603439208915571477056
|
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|
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|
[
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0
],
[
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] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1025788610878756850539881
|
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| 2025-04-16T18:54:39
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.187876
|
[
[
0,
0,
0
]
] |
[
[
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[
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],
[
-0.0007901844924975612,
-0.0020673658615415185,
-0.04756539364054067
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6127049392895990456729202
|
6127049392895990456729202479216495412532703059916851383762679388198194927737673268181188304691426828134025251565202711144268593257894713506585807374877581
|
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|
[
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[
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1.58589090489
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
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"}
|
PO_4509687638494411754325701
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| 2025-04-16T19:57:31
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.212087
|
[
[
0,
0,
0
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[
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-0.00484998803447711,
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| 0
| null |
CO_1810953767690968167987647
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true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
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"}
|
PO_4508637715375744594481375
|
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| 2025-04-16T20:47:27
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.206973
|
[
[
0,
0,
0
]
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[
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[
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0.003906384832198672,
-0.011721460640591552
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1458684933062133695604162
|
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[
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[
true,
true,
true
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Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"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_4511523623753585889627037
|
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| 2025-04-17T18:48:22
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -118.36483
|
[
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0.40505287
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[
0.11418439,
0.30416729,
-0.35348512
]
] |
[] | null | null | null | null | null | null | 0.686071
| 0.446313
| null |
CO_1336752258299911394652472
|
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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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[
11.76663962,
0.06646226,
1.53979063
],
[
9.41301212,
2.33009276,
1.66340501
]
] |
[
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_1069542038334699094775622
|
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| 2025-04-16T16:28:27
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.364662
|
[
[
0,
0,
0
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[
0,
0,
0
]
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[
[
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],
[
-0.008496937892666298,
0.0072803107650891916,
-0.0669953435198754
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1028424908554172941518245
|
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|
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|
[
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[
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[
[
0,
0,
0
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[
1.63480879,
1.72568361,
1.54477978
]
] |
[
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_1069530929223841738040033
|
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| 2025-04-16T18:47:30
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.380428
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.04372377733558761,
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[
0.0011492895016042223,
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0.0037082583860514814
],
[
-0.0007739987613721969,
0.0037082583860514814,
0.014207566846546326
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8309226943338102132527860
|
8309226943338102132527860868536558113757277412570938834287981145031225291259853453937791739045852990674971242353875626862546700821923287690659134162720292
|
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|
[
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[
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[
0.120063468263,
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[
[
0,
0,
0
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[
1.77867716,
1.76479063,
1.59252311
]
] |
[
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_1068668970481239102794136
|
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| 2025-04-16T21:27:46
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.198882
|
[
[
0,
0,
0
]
] |
[
[
0.043866380190274244,
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0.0010912869388415868
],
[
-0.001785070935919449,
0.039524693481275554,
0.0005510960954847073
],
[
0.0010912869388415868,
0.0005510960954847073,
0.037562174406161844
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1734799124978646067337027
|
1734799124978646067337027804798533055201794002518127385163282055218710437005996494372469301008758200110911621298145902628225146234388064387590746190844316
|
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|
[
[
3.37471520254,
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0
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[
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3.34759768429,
0
],
[
1.66990258534,
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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_1069100711010120388863979
|
10691007110101203888639790590094579785796384129042226739345699739675622021542574051337088010741380568657088873040313935350922850324699905597195690600995187
| 2025-04-16T18:12:42
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -537.645617
|
[
[
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[
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[
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[
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[
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[
0.15209208,
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[
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[
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[
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[
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0.4019555
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[
0.47660464,
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data/MD/3010/MD_5234734523757151295413010.json
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PO_1068963295116664498015820
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DS_tbpx3pawtlgt_0
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PO_1025152549886182593812683
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DS_tbpx3pawtlgt_0
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[
true,
true,
true
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Nb54
|
Nb
|
A
|
[
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[
1
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41,
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"short_range"
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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_4794516125380809342396987
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| 2025-04-16T20:57:06
|
DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -119.283178
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[
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-0.17511331
]
] |
[] | null | null | null | null | null | null | 1.067796
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| null |
CO_7599751875070690410287472
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0,
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0,
0,
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[
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[
18.10669984,
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1.7778467
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[
true,
true,
true
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Nb12
|
Nb
|
A
|
[
"Nb"
] |
[
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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|
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|
PO_4795030518652368877886709
|
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| 2025-04-16T18:43:13
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.17173
|
[
[
0,
0,
0
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[
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[
0.017008483357072265,
0.0031204550953340105,
0.059661342182214146
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1285176920635249520333857
|
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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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[
[
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 |
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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_4796555083756865312321769
|
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| 2025-04-16T21:09:01
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.121297
|
[
[
0,
0,
0
]
] |
[
[
0.09920187490338302,
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[
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],
[
0.009755415006736632,
-0.013020597485421398,
0.06446079012703107
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_4340008133986197170082921
|
434000813398619717008292135638695471338427428823016373289962836078829134159635777772124892756755337904259459277186938876975579180245285093065398072066009
|
5450284981998245367881138018316447936659495348695979019849909019191120751519020190358173106873863823387478790683460723949723383661619826377193222783541685
|
[
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[
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2.77385907713
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] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"sc"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/9758/MD_6783397796329532213199758.json
| null |
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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_4514939772188803530524043
|
451493977218880353052404394132540930883088841619248793110344862117261717747592400548427200790098436391445288636446290216268241167436121792337023629085120
| 2025-04-16T18:08:36
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.190759
|
[
[
0,
0,
0
]
] |
[
[
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0.0009378193580504534
],
[
0.0024595802228312945,
0.0009378193580504534,
0.05478560818501332
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_8765300771493724029582759
|
8765300771493724029582759649954384414362713604496928654583555106613650074470208589463064102594798384867992340407154111746131958462911591722600345025250896
|
7462500070534664538708084746263134077642515089399313546318143548306832445063197309227182076927143359396307449068676033046134941288363186999960550591599007
|
[
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0,
0
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[
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3.25965382329,
0
],
[
1.64061267654,
1.64030034641,
1.74487187024
]
] |
[
[
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_4515847573070689264024061
|
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| 2025-04-16T18:27:25
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -18.630366
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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[
0.011744791395469108,
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0.011272219308134395
],
[
0.002566448696489433,
0.011272219308134395,
-0.3438031964136271
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_7416338839700082863311291
|
7416338839700082863311291928849462354170634774547406615521568007644712376698738056078543283131726321662047249958617254991824160575566755900043111879740682
|
11994521873807658148017634350926302769303497798494643308783060195364693411779786754272605087866442109085510874067132036915978702644331844853906892222813477
|
[
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[
0.0325594054908,
2.65212506235,
0.058320681218
],
[
-0.0870592398351,
0.15701463282,
3.57067039641
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] |
[
[
0,
0,
0
],
[
1.49421529,
1.22984185,
1.85881394
]
] |
[
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_4503914131960454249895917
|
4503914131960454249895917859044287683524658755246439622690392883768463406135055293405229266292898561220725062901112954310488961402412942722728665261606383
| 2025-04-16T20:38:41
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -121.730494
|
[
[
1.52295497,
0.88841226,
2.26392919
],
[
0.25275506,
0.35029712,
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],
[
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[
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[
0.08415572,
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0.3564028
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[
0.24800072,
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[
0.15308209,
0.21553812,
0.18054589
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[
0.00723687,
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[
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0.02531909
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[
0.37835146,
0.45362486,
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[
-0.41411822,
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0.80185699
],
[
-0.95000507,
-0.97286178,
-2.50171633
]
] |
[] | null | null | null | null | null | null | 2.869502
| 0.907836
| null |
CO_2376890941692329435540590
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2376890941692329435540590685325759188530614285881964680006189179529945952960115328418374694897285279907045371588366397213550348296789599051777682066421192
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0,
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[
0,
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[
[
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[
18.17332533,
1.59814228,
1.66246057
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] |
[
true,
true,
true
] |
Nb12
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"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_4503690980492184192222504
|
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| 2025-04-16T15:40:09
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.195867
|
[
[
0,
0,
0
]
] |
[
[
0.001224116482876181,
0.001570643733862307,
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[
0.001570643733862307,
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],
[
0.005366146240295905,
-0.0009856925444434797,
-0.033288238866820564
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1038777411090162766005448
|
10387774110901627660054488896591578340876220279594360813231648563892350323039338030375534767503255735960736492182439558841599055351646234929890480802582017
|
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|
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]
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[
[
0,
0,
0
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] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_4953040452256030917548412
|
4953040452256030917548412722424371168821576154651826149550305706180577339868566943657614831841636820024190477256791697014133472118750647781020960084352988
| 2025-04-16T18:01:59
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.190584
|
[
[
0,
0,
0
]
] |
[
[
-0.03186944872814758,
0.01562392285907733,
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[
0.01562392285907733,
0.002045969194311979,
0.004103236674815984
],
[
0.00563131010827835,
0.004103236674815984,
-0.027886827731700755
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1147191118107450305033840
|
11471911181074503050338405392093297689782913463961862612455289296742888387501728328100295179459856589737388170066707699332388163371689198553315297488512540
|
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|
[
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0,
0
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[
0.317166711994,
3.39079876451,
0
],
[
1.84672246355,
1.75414494492,
1.63062129349
]
] |
[
[
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_4517371133873710927553507
|
4517371133873710927553507684417750623855629821104439584810473396399232587033621314398503859012391329037272502909008617050929510995527829955416383277908017
| 2025-04-16T18:11:11
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.314719
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.043178202609963835,
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[
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0.03823806183074112,
0.0020475078636232285
],
[
-0.0036242255033719327,
0.0020475078636232285,
-0.02220038540586072
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5276199300922305833209589
|
5276199300922305833209589240664669169537260681513548169926117268985377682732242095027532410190045888884125223625868916319850759352611992402140012426528701
|
8437458999082859188969752379798301805835297025105090777684971117633955154747345796638344521714964935267931478536202338699928243846085293580415723892088691
|
[
[
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[
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3.43788638447,
-0.0545901428284
],
[
-0.257649064779,
0.169568619079,
3.1210425835
]
] |
[
[
0,
0,
0
],
[
1.56082507,
1.675984,
1.56753119
]
] |
[
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_4512106988821033500882636
|
451210698882103350088263669550054044153737413322589142035616210139520028483852878618372535112156419015198679776433757308216464880997650023266199708522209
| 2025-04-16T20:19:31
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.158731
|
[
[
0,
0,
0
]
] |
[
[
-0.06456026207569443,
-0.0050304443064286206,
-0.00014909345630135303
],
[
-0.0050304443064286206,
-0.02629544711427692,
-0.007726085089057216
],
[
-0.00014909345630135303,
-0.007726085089057216,
0.025699293658056073
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5089898525509645138662118
|
5089898525509645138662118464839994962720358447700004917561571902887507424098404677050436254821859278580679230188821591957113267957634279149258853404949164
|
460684292887819642390733574580935421977913219343966251269335308284620049464978730475138308844964992502008718193463852024943087020608049512526795038900848
|
[
[
3.08863039646,
0,
0
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[
-0.229542156914,
3.28190719191,
0
],
[
1.42750749714,
1.59040491375,
1.76093098059
]
] |
[
[
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_4512359774327062238718586
|
4512359774327062238718586806799173967585310675959541801899069337304569518481890591142272358780129456923530066134495924361098295250258268013732526353420119
| 2025-04-16T18:29:57
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.18651
|
[
[
0,
0,
0
]
] |
[
[
-0.015405300208235956,
-0.004482135606504306,
0.011118058445437898
],
[
-0.004482135606504306,
0.015215473976769468,
-0.015026834680694693
],
[
0.011118058445437898,
-0.015026834680694693,
0.022244323283299467
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6376784945121527491948129
|
6376784945121527491948129043994711492016163951124266128636838184935775338522427545363701593723883801172694913347195471855817974516400209937843088085641276
|
5457639505081350427762329775984041823036213126125687018763058555510741873585590447180870473420729712408096775619342157669078384589825210137265084323116233
|
[
[
3.21244265412,
0,
0
],
[
-0.112164744159,
3.35866339025,
0
],
[
1.68036085738,
1.52134912993,
1.69491699266
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1071237640968217800323940
|
10712376409682178003239405675801906226287732737005847759535893588625558547952124892222678943552193761675268610970214710037760816063440603363320944888572048
| 2025-04-16T16:56:18
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -11.324048
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1680128997812038,
0.6140548904351257,
0.35695936062555195
],
[
0.6140548904351257,
-1.5652890798109904,
-0.43985279725318804
],
[
0.35695936062555195,
-0.43985279725318804,
-1.4279651335099388
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_9947545909303823206018159
|
9947545909303823206018159827975055862549745228919173766318700346146598833277407615045402711710471160252121733390910748278586937629597400595919884298661379
|
12926289389608776002457124154783193459376455194147820132295464865816064265086349435762389498621325596515182062273104693155624873373319814508041339252258231
|
[
[
2.73761041887,
0.707533072091,
0.447106228203
],
[
0.521769082653,
3.17137554369,
0.0819896374916
],
[
0.507479163988,
0.274674133998,
2.87311434597
]
] |
[
[
0,
0,
0
],
[
1.88342933,
2.07679138,
1.70110511
]
] |
[
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_1070780045652141690180049
|
10707800456521416901800495762646658986698000156207176697167116719791794876844042212039081990716994578664768225286178128046812482432494395641275164256835277
| 2025-04-16T20:21:52
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.179482
|
[
[
0,
0,
0
]
] |
[
[
0.061192621410792965,
-0.00014125435177504884,
0.004628497035675558
],
[
-0.00014125435177504884,
0.04474330525069426,
0.0002493661715028496
],
[
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CO_6810455658286008744059436
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Nb
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A
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data/MD/3844/MD_1159229306554625045733844.json
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PO_1071595608798179082748840
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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Nb
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A
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1070520882938265116282461
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| 2025-04-16T15:14:06
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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A
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1071553212600157140595185
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| 2025-04-16T21:51:46
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_1011566894771828353437993
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Nb
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Nb
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A
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[
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[
1
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[
41
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1026797737898496623599365
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| 2025-04-16T21:51:46
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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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| 2025-04-16T16:05:31
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DS_tbpx3pawtlgt_0
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DS_tbpx3pawtlgt_0
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Nb2
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A
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[
1
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[
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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PO_1072628507794461071451208
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10726285077944610714512089918813987998576554544072696025777265884316005364982940327606020860908333092294106116763842929097615851811041171571906532081037706
| 2025-04-16T21:23:51
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DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -10.166413
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Nb
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Nb
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A
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[
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[
1
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[
41
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| 1
| 3
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_5017269710737879725800711
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| 2025-04-16T16:10:41
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DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -537.668368
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[] | null | null | null | null | null | null | 1.103697
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| null |
CO_1336660918277765997753401
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[
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[
true,
true,
true
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Nb53
|
Nb
|
A
|
[
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[
1
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41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/3010/MD_5234734523757151295413010.json
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|
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|
PO_5017052452088511440093999
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| 2025-04-16T17:56:02
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -122.117996
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[
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[] | null | null | null | null | null | null | 1.19802
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CO_4567920900904494971414448
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true
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Nb12
|
Nb
|
A
|
[
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[
1
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[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
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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/6278/MD_8187928883878227384086278.json
| null |
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|
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|
PO_5002832732820017452995787
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| 2025-04-16T20:52:54
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.206075
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[
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0,
0
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| 0
| null |
CO_4768888527545832138581742
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true
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Nb
|
Nb
|
A
|
[
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[
1
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[
41
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| 1
| 3
|
[
1,
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1
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[
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data/MD/0237/MD_7940789923608474251760237.json
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PO_5009215841778208695673666
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| 2025-04-16T17:54:28
|
DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -20.33717
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[
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0
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0
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| 0
| null |
CO_1110417462922319416502566
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[
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true
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Nb2
|
Nb
|
A
|
[
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[
1
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[
41,
41
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| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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|
PO_5020689650620239045789188
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| 2025-04-16T21:38:17
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -548.394544
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[] | null | null | null | null | null | null | 1.813322
| 0.957884
| null |
CO_3196350802456406594402777
|
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[
8.16139155,
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] |
[
true,
true,
true
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Nb54
|
Nb
|
A
|
[
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[
1
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[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
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41,
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41,
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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"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/5545/MD_1269528509913707781945545.json
| null |
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|
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|
PO_5006406664199806986305722
|
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| 2025-04-16T17:49:42
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.187946
|
[
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0,
0,
0
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[
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1000617691718768395717236
|
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|
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|
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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_5025512922185162041015424
|
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| 2025-04-16T21:57:13
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.15116
|
[
[
0,
0,
0
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] |
[
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[
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_5155678165898144272330726
|
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|
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[
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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
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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| 2025-04-16T19:57:50
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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| 2025-04-16T17:09:42
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DS_tbpx3pawtlgt_0
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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_5015980688737756907612962
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| 2025-04-16T21:28:46
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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 | 165.301598
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CO_1256806812926539340385118
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Nb55
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Nb
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A
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data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/6382/MD_9956398272747366291036382.json
| null |
{"configuration_type": "short_range", "hash": "9956398272747366291036382529489773117879642403164890897439469205727833973170292869991352542794372960827825552402826165940873664702824133024267774123712372", "id": "MD_9956398272747366291036382"}
|
{"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_5015490233529726097214274
|
5015490233529726097214274800724459791997720736216528995004315151181318820425265042261382304053136133935769220583583222417298927225419307515962780723364870
| 2025-04-16T21:44:51
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -15.337098
|
[
[
0.45204239,
-1.0352494,
-0.65048965
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[
-0.45204239,
1.0352494,
0.65048965
]
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[
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[
0.0029924088067279685,
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0.001321531772785296
],
[
-0.0052036582432776505,
0.001321531772785296,
-0.031375526304278506
]
] | null | null | null | null | null | null | 1.303541
| 1.303541
| null |
CO_4889470492564278345655422
|
4889470492564278345655422295612230497849239675860483328168757673793844548305370608201693784161320551751635214811992604434496440691735444590930165748218479
|
4857549790852478270413754645374573873034502541968459440827332106907768151622682472082506810184080407184141428078548319505515254943953988751370320725474317
|
[
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2.77610444029
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[
2.92493403765,
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[
[
0,
0,
0
],
[
1.42087601,
1.34158701,
1.46757037
]
] |
[
true,
true,
true
] |
Nb2
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dia"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/2770/MD_9785073725370572482662770.json
| null |
{"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_5011311629767402250938872
|
5011311629767402250938872646684263339844360909105253755591174874176172246108705333199167783589905122822643187391899491103200187957591511699434995120963100
| 2025-04-16T16:50:24
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.150238
|
[
[
0,
0,
0
]
] |
[
[
0.08560438027227685,
-0.0014749065173739644,
0.003602184275487505
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[
-0.0014749065173739644,
0.022893645796496186,
0.0003292408609335783
],
[
0.003602184275487505,
0.0003292408609335783,
0.029211396229584335
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3924010348820432891659673
|
3924010348820432891659673460163538543837951314069405360430691457651867825714766343588029693286778192543885270868825937097948915790088294054459366587544565
|
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|
[
[
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0,
0
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[
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0
],
[
1.87550624843,
1.58552856948,
1.64252131793
]
] |
[
[
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_1026827914179990538340270
|
10268279141799905383402703804770024615556497306396882717754036232497163083655013985453597566848498792026865331377633546173029115282538888579299190321873375
| 2025-04-16T21:57:13
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.200511
|
[
[
0,
0,
0
]
] |
[
[
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[
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0.0024822525671421955
],
[
-0.019238767030940396,
0.0024822525671421955,
-0.016071348761234866
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_5156748853362781882787814
|
5156748853362781882787814206837110222912747517043491129535373716112482601493990280353155885126471526953241030935650213981322138290032594250100668310094284
|
3808809814327303134434332447950978773770164406886308114100347265722926377829995230458641639260400301959725004918010661832186171641545535742273220332517369
|
[
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0,
0
],
[
0,
3.30648118911,
0
],
[
1.4567409135,
1.6749040467,
1.64639701645
]
] |
[
[
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_1072964321862956669432344
|
10729643218629566694323445424509531436045348889999998317698857750321770894377339283389521728507781219917236536724634403888458360569280527569758489603661163
| 2025-04-16T18:54:05
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -10.203279
|
[
[
0,
0,
0
]
] |
[
[
-0.04015244859074124,
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0.00001820007209033642
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[
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-0.0011333788962013846
],
[
0.00001820007209033642,
-0.0011333788962013846,
-0.036449660344441935
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1248851415030194709310221
|
12488514150301947093102219186398288415979824669559681339895977697578791766939480289993806544690690693810466140366498763128563141631336045275465264774944959
|
3279024221727792987004306206217049188619988472841491759728299353598435317622705205689399367014112017692899607488044975414241592216003222179642441959453665
|
[
[
3.24002553313,
0,
0
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[
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3.3239760533,
0
],
[
1.57697445813,
1.65347195984,
1.63184503961
]
] |
[
[
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_1027121566594706647299345
|
10271215665947066472993456100809970602475763313102544256925691161481958305212215069005751562467225000797204571662021663666471913695805185038010868246881483
| 2025-04-16T18:48:00
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -9.897145
|
[
[
0,
0,
0
]
] |
[
[
-0.01329597616980283,
0.0005654140425229889,
0.00568029877096069
],
[
0.0005654140425229889,
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0.0006672656285958238
],
[
0.00568029877096069,
0.0006672656285958238,
0.013007332811759557
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1289035589187633919803674
|
12890355891876339198036747544866772485299781418783600824858522663222470604977016309066109323871691919883890118251088811478458313651505169659826080251732281
|
7645056550789756101548205802003381524964900724716896529944758676967289818998536162260640571240135425563989501413387919680610050957675973115512067609289115
|
[
[
0.000519361074846,
2.12462666597,
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[
2.07895287414,
-0.0315036396096,
2.06938582554
],
[
2.14614208271,
2.07917067398,
-0.0231084890731
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Nb
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/3844/MD_1159229306554625045733844.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442966463135694824423987776398029528096674242189208575539575374984014193486149670886168767774701834002179775574080307131161329350501", "id": "MD_1159229306554625045733844"}
|
PO_1027597836055694058596596
|
10275978360556940585965967076523707686438174523488626670391425725097990197663646042609923980667475040143196729025815059490619476996878126016583609263960047
| 2025-04-16T21:31:28
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -80.875356
|
[
[
0,
0,
0
],
[
0,
0,
0
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[
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0.00694303,
0.05080661
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[
0.0077772,
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[
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0.04351762,
0.03400964
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[
0.00511965,
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[
-0.04060817,
-0.03215398,
-0.03455413
],
[
0.04060817,
0.03215398,
0.03455413
]
] |
[
[
0.01883763128743344,
0.00022652714144486707,
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],
[
0.00022652714144486707,
0.016983266680319423,
0.0011574960749817685
],
[
-0.0015629749538751832,
0.0011574960749817685,
0.016426835711038597
]
] | null | null | null | null | null | null | 0.062265
| 0.042399
| null |
CO_6285189655058928340615156
|
6285189655058928340615156607724822414608210873463330068376545036091620722263474788031615958093630645955356994416351973216698610056154076318151852770667102
|
2792440797325342625844823747527679216995420688186477467136829747244615727833910006515956280076329847924726063363909020518182799981522911981818777246043717
|
[
[
5.3702507033,
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0.0028407411472
],
[
0.0454855907601,
5.31118417989,
0.00726401757593
],
[
-0.0829706255392,
0.0466990428296,
5.28881042089
]
] |
[
[
0,
0,
0
],
[
2.66638284,
2.66255041,
2.64945758
],
[
1.36530547,
2.64739649,
0.00434219
],
[
4.05043083,
2.63100528,
0.00576256
],
[
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1.35114557,
2.64622121
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[
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4.00673766,
2.64985322
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[
2.66438269,
-0.00471644,
1.32362298
],
[
2.62289739,
0.01863308,
3.96802819
]
] |
[
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_1027598172507467738581598
|
1027598172507467738581598020221462681158221813844640082359663082065202190727687875466133991045430447019665304245758178227815860248818648676805799329628528
| 2025-04-16T18:25:21
|
DS_tbpx3pawtlgt_0
| 1
|
VASP
|
DFT-PBE
| -20.280866
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0213170002524162,
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0.017824795767984424
],
[
-0.0028897116709289093,
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-0.010519199975321393
],
[
0.017824795767984424,
-0.010519199975321393,
0.040832082793277914
]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_1201719292477453057851711
|
12017192924774530578517114901189339185424896104777040060637208886182804457995838849593148962106160544667714691353589660388563362478144395016074164216665925
|
4747495168477444014194233402732567356668894692544113495783730485755185234533240711460162433387871570992316196097315602619148476956332119308253599248940377
|
[
[
3.22597959381,
0.158303634247,
0.144745200542
],
[
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3.14781244904,
0.0136776735071
],
[
0.246030849421,
-0.276662726375,
3.56548445762
]
] |
[
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A
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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_1074484834116066424609358
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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Nb53
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A
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data/MD/3010/MD_5234734523757151295413010.json
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PO_1028177574616921455328340
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| 2025-04-16T18:32:26
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DS_tbpx3pawtlgt_0
| 1
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VASP
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DFT-PBE
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data/MD/6773/MD_1290395150739458104346773.json
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PO_1074905251200654807873377
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| 2025-04-16T16:03:53
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DS_tbpx3pawtlgt_0
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VASP
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Nb2
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A
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| 1
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1028127468742233193511070
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| 2025-04-16T21:43:16
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DS_tbpx3pawtlgt_0
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VASP
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DFT-PBE
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CO_7499215906326884572378626
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Nb
|
Nb
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A
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[
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[
41
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| 1
| 3
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[
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data/MD/3844/MD_1159229306554625045733844.json
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data/MD/0237/MD_7940789923608474251760237.json
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{"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_5043248068249512472473654
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| 2025-04-16T21:27:22
|
DS_tbpx3pawtlgt_0
| 1
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VASP
|
DFT-PBE
| -119.306779
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