property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4550676339777088049542928 | 4550676339777088049542928110386552056760192697763825876432671107777105090571290885604638307487636716840065858779587658414950724074588985911720528292835705 | 2025-04-16T16:07:30 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -80.884972 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.08002028,
0.00944932,
-0.03342258
],
[
0.08002028,
-0.00944932,
0.03342258
],
[
-0.0119403,
0.02758287,
-0.08997513
],
[
0.0119403,
-0.02758287,
0.08997513
],
[
0.02600744,
0.061608... | [
[
-0.005065404409628587,
0.00025752687602804253,
0.0007498709345778476
],
[
0.00025752687602804253,
-0.0023493737339126512,
-0.002098028991534527
],
[
0.0007498709345778476,
-0.002098028991534527,
-0.009248389994957255
]
] | null | null | null | null | null | null | 0.094863 | 0.064763 | null | CO_8290257678256943909913985 | 8290257678256943909913985945644224707161395915397567817396791935453357930517777211316919414885770392169807129086049870347188031668605665245778911460294100 | 4475975208439256021230902139547516701211233736412027851177912612653683400302041481203568911543396933863254463554094965757008481819854602560560964866810063 | [
[
5.29578357446,
0.050817156432,
-0.000843904238633
],
[
-0.0320183479218,
5.35099327793,
-0.0530533004324
],
[
0.0425270830809,
-0.0636536540996,
5.20680795635
]
] | [
[
0,
0,
0
],
[
2.65314615,
2.66907839,
2.57645537
],
[
1.30793672,
2.68820093,
-0.02673763
],
[
3.95582851,
2.7136095,
-0.02715959
],
[
0.01325896,
1.30592149,
2.59014066
],
[
-0.00275022,
3.98141813,
2.56361401
],
[
... | [
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": "11592293065546250457338442... |
PO_4525073348063476205869393 | 4525073348063476205869393224615026019254365439990134912523811069089373974487607884334291136610002281502225496254511798130855942000374292597994395415816789 | 2025-04-16T16:55:51 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.204557 | [
[
0,
0,
0
]
] | [
[
0.02681885840311887,
-0.006094051718930947,
-0.0016153840883691606
],
[
-0.006094051718930947,
0.031659888193042295,
0.0018941509135781433
],
[
-0.0016153840883691606,
0.0018941509135781433,
0.01491938175210617
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7340596389156405756209320 | 7340596389156405756209320552630427151382726631648721043301362670718210079106867938349375057239191677341933260672448098368035107200872011087440825123607551 | 5498829001565381943895326753977439872276086053579364889314442508820329650413439016727459391150862987381734249421049500121539681386021648682539909616398766 | [
[
3.35188577543,
0,
0
],
[
-0.192670162026,
3.36805182009,
0
],
[
1.60567436726,
1.75059556969,
1.6436470184
]
] | [
[
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": "11592293065546250457338442... |
PO_4552944477014615621151065 | 4552944477014615621151065832801828783522570361341095455437021025840235466383980445165114704878075000940995024319346921498433103579126566295322971003907900 | 2025-04-16T17:20:25 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -537.501341 | [
[
-0.03137291,
0.02527091,
0.27970283
],
[
0.1182905,
-0.34729022,
0.15587312
],
[
0.40537223,
0.51828733,
0.03835952
],
[
-0.03988038,
-0.34964487,
-0.12415846
],
[
-0.04440233,
-0.03795813,
-0.16064044
],
[
-0.41453782,
0.5177... | [] | null | null | null | null | null | null | 1.073038 | 0.491584 | null | CO_3090645471390593651407949 | 3090645471390593651407949970134006590045039077287639154922361882494965692036559294184470857440000581211386910488461068731533545986313138221882065603170030 | 1361432248698206664737796275428988951064411242103136412038245256946602438629254954779001470610648629589925488425657143494226828531421587637544260796807720 | [
[
9.89699293266,
0,
0
],
[
0,
9.89699293266,
0
],
[
0,
0,
9.89699189305
]
] | [
[
1.67583768,
1.60826215,
1.55988196
],
[
-0.00497436,
0.03246515,
3.24869239
],
[
1.58749012,
1.59548941,
4.91940827
],
[
0.03378574,
0.04706778,
6.59464449
],
[
1.65993716,
1.63171688,
8.29406697
],
[
0.0702854,
3.25556531,
... | [
true,
true,
true
] | Nb53 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/3010/MD_5234734523757151295413010.json | null | {"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4530941586802810326317090 | 4530941586802810326317090432686500769280560282851701011694203328708432819518921574368970199211201555745674132985064293312601918021608741158720578790721937 | 2025-04-16T16:57:14 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.077831 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.11438977876136865,
0.0007573752632811725,
-0.0007433139795827733
],
[
0.0007573752632811725,
0.12281027762199671,
-0.0021865755338826226
],
[
-0.0007433139795827733,
-0.0021865755338826226,
0.09710633874586069
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1673687088528615060875017 | 1673687088528615060875017193184081124962679826866529096179716536090279303330417792701329662658715788626553217519854972084633205594123442579874788009212190 | 7837052228967032516277787032039880309596630562116372916435890565425923501105070973849510250360006956108948657623915686920146569020782886915661692377454540 | [
[
3.49504630729,
-0.177604490823,
-0.299781096639
],
[
0.186643026806,
3.55434844162,
-0.234071325259
],
[
0.209018026709,
0.226323654662,
3.29897777383
]
] | [
[
0,
0,
0
],
[
1.94535368,
1.8015338,
1.38256268
]
] | [
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": "11592293065546250457338442... |
PO_4530876527309271536146415 | 4530876527309271536146415357993794552200705085163467138234410283849621398600131822714066662795670565517433109888358927410138027922310859576481689078988081 | 2025-04-17T18:26:41 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.177852 | [
[
0,
0,
0
]
] | [
[
-0.037981135025960795,
-0.0000573167519784059,
0.0036382609409747893
],
[
-0.0000573167519784059,
-0.08117500781224757,
0.0008248475248276349
],
[
0.0036382609409747893,
0.0008248475248276349,
-0.05327615601290153
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2085147178270597195921863 | 2085147178270597195921863264428561875850053713275536332619141262391567630867886538102360498204650325863653701659007720428379262106509730028685707933814216 | 9233433665556710459256476206202059354335027410113716591071287310962976267407895073958136898570158290747289552737277690732720989562367566185693703116955238 | [
[
3.34466869652,
0,
0
],
[
-0.0273972773888,
3.13394124111,
0
],
[
1.69058291956,
1.59702651424,
1.64453360849
]
] | [
[
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": "11592293065546250457338442... |
PO_4541309919744195011887178 | 4541309919744195011887178229848553915177522197360540381630857766653892328725971389801959093959682585441906607431836827932255425498478346765017722975791108 | 2025-04-16T17:21:42 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.191321 | [
[
0,
0,
0
]
] | [
[
-0.04292980734273372,
0.010571199760428734,
-0.006217640190667197
],
[
0.010571199760428734,
-0.010196430554485979,
-0.003945993530251021
],
[
-0.006217640190667197,
-0.003945993530251021,
-0.041641966705669185
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1164575287337827663043872 | 11645752873378276630438724237113372599172646609602298765831687401781675702728459423600880082068330580547087932269006239090459682056035430108611902365924746 | 3912004763913605983210912765112610827336406838994648011080632893518343999865040335628837926741249024500941892764990081370140749579681824737015129893550859 | [
[
3.21632716852,
0,
0
],
[
0.211669695846,
3.37957192934,
0
],
[
1.61157116184,
1.65036452297,
1.62070951341
]
] | [
[
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": "11592293065546250457338442... |
PO_1054237457534030544690380 | 10542374575340305446903807919933940384493338469144012634634552468946573560618923746105158697260020847107382460652347756625525662568293059747852669366955563 | 2025-04-16T17:11:24 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -59.111891 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.23891396,
0.0277633,
0.11482951
],
[
0.23891396,
-0.0277633,
-0.11482951
]
] | [
[
-0.05808690432244833,
-0.016245049373508763,
0.0019098922742212235
],
[
-0.016245049373508763,
-0.1285140058199464,
0.04797881350413395
],
[
0.0019098922742212235,
0.04797881350413395,
-0.1733759240230675
]
] | null | null | null | null | null | null | 0.266527 | 0.088842 | null | CO_1322510278126975198492928 | 13225102781269751984929280375406437929217786601924043084608398330519182179973640429252279125677120271604624233493806991599331343362831567555333782103828587 | 6649200937596706626160809872428430195403471736781214943745261767099850832844647487623957215934080232616933149847342089956427298452331344674656926225317330 | [
[
0.0707957812317,
4.10993909817,
3.41945902439
],
[
4.045533903,
0.207880700998,
3.49453399421
],
[
4.08735832654,
3.4643109325,
-0.0401646336679
]
] | [
[
1.025461,
0.97276634,
0.85922854
],
[
3.04822795,
1.07670669,
2.60649554
],
[
3.06914017,
2.70492181,
0.83914623
],
[
1.0608589,
3.02773589,
2.56895806
],
[
4.101844,
3.89106536,
3.43691419
],
[
6.15276601,
5.83659805,
5.1... | [
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": "11592293065546250457338442... |
PO_1016605819151194492816762 | 10166058191511944928167622076122445648872127395729427878820349374305540243420140801797095928308250192224028491521150185033306659854851363697677261530133527 | 2025-04-16T21:43:25 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -537.498072 | [
[
-0.49161709,
-0.16588424,
0.2977959
],
[
0.24736671,
0.23454541,
0.08587485
],
[
0.02987373,
0.42568219,
0.17138688
],
[
-0.11372769,
-0.16493045,
-0.15738593
],
[
-0.26123834,
-0.13937141,
0.17120955
],
[
-0.44668241,
0.46657... | [] | null | null | null | null | null | null | 1.006762 | 0.513963 | null | CO_1242103558892151106834499 | 12421035588921511068344999437136677930703734645311110947136226677413664445554029163265944739658450255995786331389005142190146172542726799899130304074164182 | 2475819457324826978284320330214771588454540631865401559027396114814754414639489850783138316775866917220929653281673903969788191329260589162723175835802992 | [
[
9.92173148979,
0,
0
],
[
0,
9.92173148979,
0
],
[
0,
0,
9.92173148979
]
] | [
[
1.69140419,
1.66057539,
1.6309247
],
[
-0.03580545,
-0.01209687,
3.30908316
],
[
1.64259208,
1.60419818,
4.96467914
],
[
0.00966202,
0.01774486,
6.64475151
],
[
1.67545714,
1.65870495,
8.23426754
],
[
0.04564679,
3.24706746,
... | [
true,
true,
true
] | Nb53 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/3010/MD_5234734523757151295413010.json | null | {"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1054640829211343477659058 | 10546408292113434776590588582353377224984899182825751862303108405131419743210313066338413873729765860246525660211830611956063135400816563093728881348115633 | 2025-04-16T21:37:17 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.127794 | [
[
0,
0,
0
]
] | [
[
0.09592946559981722,
0.00514750425949265,
-0.006346694127217872
],
[
0.00514750425949265,
0.06601316345325405,
-0.0033713254393288425
],
[
-0.006346694127217872,
-0.0033713254393288425,
0.058130313019515704
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4326822470143756894314541 | 4326822470143756894314541711240380604542603901459733952322862230314231843489400909804693541592955070648313108640400728487822465335635920679904605540078736 | 1665436678098339417676377476085476011958275283378108725915025157709906979173626893154523916877002688517607226257853843384532669012754773823118758450472342 | [
[
3.55449451868,
0,
0
],
[
0.141710012441,
3.37128362556,
0
],
[
1.71153936389,
1.5881965111,
1.64296508601
]
] | [
[
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": "11592293065546250457338442... |
PO_1054841672053316036264960 | 10548416720533160362649605555522607161383970467810783388105594677734551333904257140904768655602297199398030944537125891320332527903627194201032881952087757 | 2025-04-16T20:49:43 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -1,194.228129 | [
[
0.42060504,
-0.27262577,
1.85659337
],
[
-0.23209975,
1.12757382,
-0.22571195
],
[
-0.78415754,
0.34776243,
-0.81359304
],
[
-0.28708746,
0.9673151,
-0.80542739
],
[
1.58525069,
-0.23859451,
-0.31701075
],
[
-1.1406241,
0.0519... | [] | null | null | null | null | null | null | 3.980658 | 1.808834 | null | CO_3983157463365519744042498 | 3983157463365519744042498177511228401210552620733654238785236433469035979679446256543218723483992918470744098083988739676481492204334041980702717766975585 | 11573021040827492492466934260196031204618016849162013147818037256861535504817790997244786757805371719842839286011026331288166164705083568178569293008069582 | [
[
13.9526228221,
0,
0
],
[
0,
13.9526228221,
0
],
[
0,
0,
13.9526228221
]
] | [
[
2.12213788,
0.64891219,
2.66466028
],
[
3.35513863,
2.21314136,
6.93895908
],
[
3.69233739,
5.86921647,
0.64370902
],
[
5.20641498,
1.87939961,
4.43783724
],
[
5.86469017,
6.67590438,
2.21045257
],
[
0.60825338,
6.21435702,
... | [
true,
true,
true
] | Nb128 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 128 | 1 | 3 | [
1,
1,
1
] | [
"liquid"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/4823/MD_7046277910551426687104823.json | null | {"configuration_type": "liquid", "hash": "7046277910551426687104823649445143503536325762701958892980849489364988315928402978886083721660401235309521907645747642584220036939921183468316016243358440", "id": "MD_7046277910551426687104823"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1054834995331924773629130 | 10548349953319247736291305772844728765667594793531889665580586082104034669421843192981331010548369589873002190439376611260306835003278175631902251342695817 | 2025-04-16T21:21:56 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.116705 | [
[
0,
0,
0
]
] | [
[
0.10538340267712079,
-0.004834403011158085,
-0.0001039239293833933
],
[
-0.004834403011158085,
0.06636161011800917,
0.0010346082875518916
],
[
-0.0001039239293833933,
0.0010346082875518916,
0.06309262231606037
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1350490197816600594311015 | 1350490197816600594311015134996309571565868746472489395519065781448012692136656487069230886885759541420908739595942436736159087728071221047511953110499358 | 7531326038107397320624837679288197420570039336757806047727829740608287110026413208057845588254862032460007725092725802815718343341330869867851770922352195 | [
[
3.58767553302,
0,
0
],
[
-0.272226394864,
3.32185774329,
0
],
[
1.62617276968,
1.62420925765,
1.66337733592
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1016807670192824039431681 | 101680767019282403943168119375648123604040385188950013616064984164323961867530137428899506713641956779979728129296034014092796288994795941990645867415626 | 2025-04-16T21:23:51 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.198934 | [
[
0,
0,
0
]
] | [
[
0.008547684969416706,
-0.015859008969486083,
-0.0028381580163940887
],
[
-0.015859008969486083,
-0.008353857275296004,
0.008551832183893136
],
[
-0.0028381580163940887,
0.008551832183893136,
-0.0019303793475984568
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3698914508216945578892509 | 3698914508216945578892509328779419764544754939961512446437340109541111245684880108006609809707902023389264240923234124156061135616327776873326766744744621 | 2781529678910735325360565007591868016928411906314419865924958213769275341939450372472315953849509017685467441243287216500064230141424613615756353849644347 | [
[
3.35796358695,
0,
0
],
[
-0.34662424756,
3.25846241945,
0
],
[
1.47219685233,
1.72184708996,
1.65707990671
]
] | [
[
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": "11592293065546250457338442... |
PO_1055673152595023064892362 | 10556731525950230648923629778966001096889474886269058965992590615159454612792080909660047572960469048594939568585867918707031733034874698021318242035429766 | 2025-04-17T18:26:41 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.292836 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.08962829354506777,
-0.0018827862676560924,
0.01013373842758897
],
[
-0.0018827862676560924,
-0.09778122131233179,
-0.010612776568619078
],
[
0.01013373842758897,
-0.010612776568619078,
-0.09379322072816522
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7686633683287666556125942 | 7686633683287666556125942510170099888152208729002825936917736537656074980657652412542969418222915912985369980206208795188235205523642496953234919158933825 | 9288933995832647363077620621160035359023243010945674627352394052660788441943884054625196208271334529063095873583800216677750925194550762950242952277072325 | [
[
3.24674146681,
0.0811920109981,
0.0517417992712
],
[
-0.154724680182,
3.2114595964,
-0.0694601867475
],
[
0.144163541594,
-0.148829961916,
3.21717694454
]
] | [
[
0,
0,
0
],
[
1.61809016,
1.57191082,
1.59972928
]
] | [
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": "11592293065546250457338442... |
PO_1016047210626017565245029 | 10160472106260175652450290182285128634679588145967629129912413953874921218612639136349659846978071347035528290477602318069763358325314382721285827176116175 | 2025-04-17T18:48:22 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -80.853388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.06499947,
-0.03327597,
-0.01017683
],
[
-0.06499947,
0.03327597,
0.01017683
],
[
0.03383699,
-0.05914069,
0.00991928
],
[
-0.03383699,
0.05914069,
-0.00991928
],
[
0.01513488,
-0.013... | [
[
-0.025251415976707263,
-0.0007638584561211501,
0.0002312739838977905
],
[
-0.0007638584561211501,
-0.025427343771681616,
0.0002881989438651353
],
[
0.0002312739838977905,
0.0002881989438651353,
-0.017427217260269415
]
] | null | null | null | null | null | null | 0.073728 | 0.040715 | null | CO_6314241256120043497675562 | 6314241256120043497675562452392013218370829493604698276605648371369888663408420424939574041986445503306537229183344014957305629235057536065215240517335287 | 4551287945366849897467950138095009526850763203128526501789576954074916297875652847392087480522839028157761922479426891716163507943704937148811671634512839 | [
[
5.22115835573,
0.019044771777,
0.0446519886766
],
[
-0.0599030809152,
5.21464933536,
-0.0230762525442
],
[
-0.0260653333003,
0.0402523332545,
5.33420836083
]
] | [
[
0,
0,
0
],
[
2.56759497,
2.63697322,
2.67789205
],
[
1.27533805,
2.61208586,
-0.00037513
],
[
3.88591723,
2.62160824,
0.02195086
],
[
-0.02800844,
1.3237885,
2.66133512
],
[
-0.05795997,
3.93111317,
2.64979698
],
[
... | [
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": "11592293065546250457338442... |
PO_1016218894371775297685140 | 10162188943717752976851409179758937903619099133976466126844395787822349639886993094723207907338604514581611145342363207385361399742730305405025742660378379 | 2025-04-16T18:46:47 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -19.733419 | [
[
0.11623149,
0.01878725,
0.00099148
],
[
-0.11623149,
-0.01878725,
-0.00099148
]
] | [
[
0.01318985569733615,
0.01660139268336444,
-0.007024258832578858
],
[
0.01660139268336444,
0.011448298821654983,
0.006857527795224829
],
[
-0.007024258832578858,
0.006857527795224829,
-0.03842924569669011
]
] | null | null | null | null | null | null | 0.117744 | 0.117744 | null | CO_3993853476296867476714673 | 3993853476296867476714673933637256432048488709743246992795184608253495287403783740349365155692142778927127413526995896954099380504992764065691313293931252 | 7117558643063009086491662915574683274296229342628844787952636480451435802945340889250977056376543140178459185045633771068178984080208079004444964499852070 | [
[
2.9772086135,
-0.0328391660133,
0.0267481349936
],
[
-1.52180745409,
2.59957638933,
-0.0226527466803
],
[
0.0300703999092,
-0.0542174465099,
4.81790513157
]
] | [
[
0,
0,
0
],
[
-0.00710023,
1.69499581,
2.40276678
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"hcp"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7394/MD_1272092976825036059217394.json | null | {"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4584718412601816322120625 | 4584718412601816322120625514537343946895150309546251946799333206682182103502202188382481877384721601175636333159089215281926635005265684279682104765897486 | 2025-04-16T17:15:37 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.179369 | [
[
0,
0,
0
]
] | [
[
0.0469433034870259,
0.0007976697596289309,
-0.0020019478117227004
],
[
0.0007976697596289309,
0.04549974106700787,
-0.008892976957133682
],
[
-0.0020019478117227004,
-0.008892976957133682,
0.06291660264619266
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1030264929668110563566859 | 1030264929668110563566859345463946796939833039192768909116029347407899475955667413499126463316876858696565186789216560854070676637080836129504012855664268 | 757372108002186719869832330710101327638900764215511570222189122233944799249315559080077863522845099081000130918750803084370688631597161885744385409397204 | [
[
3.36261089465,
0,
0
],
[
-0.0156652955547,
3.32365605086,
0
],
[
1.64575468282,
1.50937851595,
1.71172406106
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4597638139325448888768162 | 4597638139325448888768162408080786653383958731894270027115862554455563798329067659310547542300420045432098482656940363481343178236987616342919465838271546 | 2025-04-16T18:54:19 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.22191 | [
[
0,
0,
0
]
] | [
[
-0.008827572632392517,
0.0038699814174691736,
0.003483422774710067
],
[
0.0038699814174691736,
-0.01106637955505119,
0.002092075634160233
],
[
0.003483422774710067,
0.002092075634160233,
-0.01714707653536499
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3796566588355840754800921 | 3796566588355840754800921800544967931207109178861695959102471207401785253145637635847125239165872275602676273120478220014633198089971773326035660178421351 | 4771949143269329765455275875277624845481978025379737478462461530651659313820460599838366054015416007322996056612719592755064922220255155681608778714476090 | [
[
2.71912602651,
-0.018261738028,
-0.0108671122452
],
[
0.00372471086368,
2.71144278917,
0.02340897736
],
[
-0.00182406375566,
-0.0304540936083,
2.68741864629
]
] | [
[
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": "11592293065546250457338442... |
PO_4597223648072582043923269 | 4597223648072582043923269081964123798731546149175981317162356152064029190847921121134791544940276239353690429075446147579910754371740936372545019071562532 | 2025-04-16T18:56:45 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.384065 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.045391079657477726,
-0.000026233811837183993,
-0.008611890387658595
],
[
-0.000026233811837183993,
0.009268601873979264,
-0.002668754283698506
],
[
-0.008611890387658595,
-0.002668754283698506,
0.005145037340432263
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1053515322286391398516590 | 10535153222863913985165902032482331575557916690870908805198169771793645591697034598904547529244403345864079841527429309494016014035964208159559160357997210 | 688816213636071201960395886301376692735925542237838525439810148102004151998544784032979263707774538920431180359821504626477787565312601854265514558712898 | [
[
3.46460273838,
-0.115436103752,
-0.0988630676184
],
[
0.109599830902,
3.29350232203,
-0.00487350949783
],
[
-0.149834587538,
-0.146395359939,
3.24256885726
]
] | [
[
0,
0,
0
],
[
1.712184,
1.51583543,
1.56941614
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4597860909030544504947417 | 4597860909030544504947417365980890140601903678768758602512953336810415671840322235529752341314818176390967399073754191435966978295040857660533239924894285 | 2025-04-16T15:09:30 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -80.454864 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00704904,
-0.26365775,
-0.28084763
],
[
-0.00704904,
0.26365775,
0.28084763
],
[
0.3007326,
-0.03311444,
-0.23750085
],
[
-0.3007326,
0.03311444,
0.23750085
],
[
0.33265777,
0.229160... | [
[
-0.0006790764612831313,
-0.018814965228312563,
0.021362102614469
],
[
-0.018814965228312563,
0.012386681694376922,
-0.01870247619458529
],
[
0.021362102614469,
-0.01870247619458529,
0.01173874237449489
]
] | null | null | null | null | null | null | 0.403985 | 0.293475 | null | CO_2760508160735772683636774 | 2760508160735772683636774387926820439645210179905549107773650796114484672573807317015392129110886327995984919583790845180566979106799982125576218964370395 | 5582743965964215649405426325591613023972551706598402358238939498984102449835802494958105199722664659479211047634529706112835573046210184553421326216655199 | [
[
5.23008507169,
-0.224029953516,
0.202922520366
],
[
-0.377256374328,
5.37045939508,
-0.394622764704
],
[
0.479284954943,
-0.195160081163,
5.36066024815
]
] | [
[
0,
0,
0
],
[
2.66605683,
2.47563468,
2.58448001
],
[
1.11889308,
2.62922221,
-0.14658075
],
[
3.73393561,
2.51720724,
-0.0451195
],
[
0.14532838,
1.2450348,
2.58167444
],
[
-0.04329981,
3.9302645,
2.38436305
],
[
2... | [
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": "11592293065546250457338442... |
PO_4592872936264010232481891 | 459287293626401023248189149702478035746483291361424492947171372851594645456410068568616120838953796437764954080156889491130942991228770349823963185693648 | 2025-04-16T16:07:10 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -118.433895 | [
[
-0.03335665,
0.335993,
0.35157515
],
[
-0.15171748,
0.39889703,
-0.41158041
],
[
-0.23762956,
-0.48487487,
0.25777894
],
[
0.21523936,
-0.23557059,
-0.36520003
],
[
-0.03635679,
-0.03642721,
0.13279303
],
[
-0.16712396,
0.0767... | [] | null | null | null | null | null | null | 0.602176 | 0.401046 | null | CO_1224953701381741579641625 | 12249537013817415796416253833179279903682896735671760040446086305845389964977270179715948248863706249496142304951207748959355242412964013295177596329205762 | 5014698368820956366557273794116334838936358694873742357714280827241723270902250245230150317764922865234761074755035501527654063216365981139237610012715392 | [
[
24.4242922222,
0,
0
],
[
0,
4.67606528231,
0
],
[
0,
0,
3.30647807386
]
] | [
[
0.14837325,
-0.11145482,
0.04257873
],
[
2.38992127,
2.28602668,
0.07334696
],
[
2.40561079,
-0.015502,
1.67118916
],
[
0.1160862,
2.33605962,
1.77788481
],
[
4.71446279,
-0.01240081,
-0.00775655
],
[
7.00888239,
2.34798315,
... | [
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": "11592293065546250457338442... |
PO_4572985756983229025262318 | 4572985756983229025262318745861066452535721896401011439463074757784384817132118337442693197115628801854559357440718196761494780049539205126064166834609581 | 2025-04-16T20:04:32 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.183466 | [
[
0,
0,
0
]
] | [
[
-0.0534813115967114,
0.0033838432040621427,
-0.0018662672149781807
],
[
0.0033838432040621427,
-0.05506709331830291,
-0.0019416272460928172
],
[
-0.0018662672149781807,
-0.0019416272460928172,
-0.07394692950335362
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_9607274956609580940317556 | 960727495660958094031755623369968440840928043716848514419087537070656284042043759971142176362970365035696639547095213600783474695914319824881486245590385 | 12428862654152468245247748779518984373471646409546011518341066414254645741171284601214796052018612613868251697863874521293146090213827986483077804005193914 | [
[
3.28329306526,
0,
0
],
[
0.0607147405816,
3.28311455377,
0
],
[
1.6159955459,
1.62037140094,
1.59373740546
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"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": "11592293065546250457338442... |
PO_4572097091634850256052199 | 457209709163485025605219951894817829190699151349814642589458615836823782959623604088439132200286139224420064628390827792014308362590159871277815164799567 | 2025-04-16T20:11:06 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.300526 | [
[
0,
0,
0
]
] | [
[
-0.34835839217343695,
0.009287415455191718,
0.03219625413346971
],
[
0.009287415455191718,
-0.37537473460932475,
0.003517386352312926
],
[
0.03219625413346971,
0.003517386352312926,
-0.42451798068977487
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1315609937755449148164197 | 13156099377554491481641970374040129473243343701574899154799532589254408528900922288023067028595214720899710699472108487603009720353459163652393231417505421 | 5572255223180117795139421948037084503252165110037183509899702737616600942579877262758525020715921141650566447777658519180151002677612607965322858940805625 | [
[
0.233693307697,
2.03248107055,
2.22196890896
],
[
2.01535296428,
0.161612914744,
1.91085414633
],
[
1.9275799307,
2.02305517751,
0.0915346485955
]
] | [
[
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": "11592293065546250457338442... |
PO_4564938906788272136426019 | 4564938906788272136426019218026487074539959154346849035938399370631587998230138099166314969364865928046547810033742368935935585921257838820202638971177398 | 2025-04-17T18:48:22 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.164229 | [
[
0,
0,
0
]
] | [
[
-0.056405070244319476,
0.0009014020684409917,
0.011758531029215088
],
[
0.0009014020684409917,
-0.09420679216067322,
-0.004811763715634541
],
[
0.011758531029215088,
-0.004811763715634541,
-0.03475435321367896
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5520142940378146367670279 | 5520142940378146367670279985634299815923208085145963293385950944253905245436493393150089279834699719185649106543082985825083423025387114185547063284751740 | 4887114328279504278165183983482392383016415078614892395236080329792649601295941741203328942683196497182756955158827017121920076217820561200104420601749778 | [
[
3.29082150745,
0,
0
],
[
0.0793422602394,
3.10707257439,
0
],
[
1.76258511499,
1.49625243745,
1.6829396212
]
] | [
[
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": "11592293065546250457338442... |
PO_4586814784441817268273438 | 4586814784441817268273438560374970157289705529119556839889251469345550840543974221949527548186470658693573978539165287190813289111725995584361766877512070 | 2025-04-16T18:29:47 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.177482 | [
[
0,
0,
0
]
] | [
[
-0.0029009159537449966,
-0.01338016686907754,
0.018620259453738693
],
[
-0.01338016686907754,
0.020104804427796816,
-0.015455465039590555
],
[
0.018620259453738693,
-0.015455465039590555,
0.02223466878588639
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1060349404035511119322355 | 10603494040355111193223557505097049276095365583650037046038775901707314283465603465199979117590568508460590466408661356465268334811307942357316611559700302 | 1485186364492585197748510979879789318443140640664695448395635482316570356296085100514663534882048105633525051706642935530794907613634917874083951258590524 | [
[
3.24972755103,
0,
0
],
[
-0.249969013346,
3.35866339025,
0
],
[
1.68036085738,
1.52134912993,
1.68703524928
]
] | [
[
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": "11592293065546250457338442... |
PO_4557871322769002333485052 | 4557871322769002333485052211239870595510817709802903399312368060697474425352323475318266345588518033969985846624558242080281898365609014651547384216200059 | 2025-04-16T18:56:50 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -1,233.921771 | [
[
-0.85545963,
-0.11478633,
0.89375058
],
[
0.24727886,
-0.05269077,
0.50806083
],
[
-0.09079464,
1.26227592,
-0.00814951
],
[
1.15742631,
-0.16432007,
0.35459917
],
[
-0.01599636,
-0.45126737,
-0.25415117
],
[
0.95615147,
-0.35... | [] | null | null | null | null | null | null | 2.242926 | 0.730247 | null | CO_1708197578382878965036001 | 1708197578382878965036001324584128696789876323742451473873706711687615971545917259388589751198382670049695674538360014181914371753715257575684697102222323 | 5163726210722653226715217234289097181912018601497420301920217096527989209076937715753039152270190031678450074446111028214311006112147341987458744481896907 | [
[
9.99730340606,
0,
0
],
[
0,
13.3297378748,
0
],
[
0,
0,
16.6621723434
]
] | [
[
1.01048445,
2.76946067,
2.32083817
],
[
2.97567712,
0.95105811,
2.37296326
],
[
1.72231841,
5.10912034,
1.62715197
],
[
3.38607524,
3.55501203,
3.35563694
],
[
1.12824188,
0.94417523,
0.6408313
],
[
3.14923362,
3.31350914,
... | [
true,
true,
true
] | Nb122 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 122 | 1 | 3 | [
1,
1,
1
] | [
"di-sia"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/6111/MD_6076148453916914294816111.json | null | {"configuration_type": "di-sia", "hash": "6076148453916914294816111857240702248541414690685608898182511466664411166854990061089094560953620927361202835912082609927447814804657309144324958295174893", "id": "MD_6076148453916914294816111"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1056809211644655658346142 | 10568092116446556583461429570909060112636712526256236824431633397611305370294982927081999235137278415400865029789792588771203716987794397406907962835038605 | 2025-04-16T21:31:28 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.203097 | [
[
0,
0,
0
]
] | [
[
-0.013816530513910408,
0.006436001447111916,
0.0020264083421598265
],
[
0.006436001447111916,
-0.021787068364905272,
-0.004834662002575248
],
[
0.0020264083421598265,
-0.004834662002575248,
-0.038645651082533906
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5700818567293291330553900 | 5700818567293291330553900366340555573136928208616415918287936784371303308880750497785677388894779094165327600519964386866063516570326771021361772020657770 | 8359320109652798189707111935420704784118082847413656989407442314148420997485807694721907213945773335904664994806017410041586391146911175319689319726179497 | [
[
3.33894951937,
0,
0
],
[
0.130530479539,
3.3042881623,
0
],
[
1.77370430891,
1.56303961476,
1.60591716826
]
] | [
[
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": "11592293065546250457338442... |
PO_1017929198862351762710909 | 10179291988623517627109091651677082131614304138671462819662350751343405875044257148470673021247816191163741674791681469916783226881024329048699583927494382 | 2025-04-17T17:35:57 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.375801 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0589706330396987,
-0.0016596619720179652,
0.004062694964769102
],
[
-0.0016596619720179652,
0.03972549605553052,
-0.0016109764969049049
],
[
0.004062694964769102,
-0.0016109764969049049,
0.042903429595385775
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7252937077201047672933241 | 7252937077201047672933241737923976140034449657175266043116476796308735125569570081358324979943764794066302857061186909425795091288474602680231210268152626 | 1874630487417553223324071556974781815967886992406790286738577111392530688337610220916059425210680031313000370141292945126451018907667402941159394670043793 | [
[
3.42873105893,
0.102067415919,
0.0742422145925
],
[
-0.102773840343,
3.33164428345,
-0.121177538008
],
[
0.101877488741,
-0.00740365738386,
3.32749881595
]
] | [
[
0,
0,
0
],
[
1.71391736,
1.71315402,
1.64028174
]
] | [
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": "11592293065546250457338442... |
PO_1017933145627947164743550 | 10179331456279471647435506462262414456540852262427414038038082845948167184293035980190397363460762479797150428166969400689225786912954739083670435770049820 | 2025-04-16T18:54:02 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.270227 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.10957570423298402,
0.002413957749596393,
-0.000156726322641417
],
[
0.002413957749596393,
-0.11565851770300216,
-0.008822670026808789
],
[
-0.000156726322641417,
-0.008822670026808789,
-0.09106198789567285
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3030612184174404775487830 | 3030612184174404775487830767037511899475849337611624381556639978483172996469958129467336371853513629443232324619692141842676725324666461391983424063429484 | 3941439943301863470762645264875205813234454009467972447789709512054917086952144815637210358021999030267459603303925614785806378809873052857843552041788014 | [
[
3.21918011054,
-0.0595473053304,
-0.0243307978297
],
[
0.109350367997,
3.16559518387,
-0.141385247456
],
[
0.0200508001522,
-0.0736629800609,
3.26443131835
]
] | [
[
0,
0,
0
],
[
1.67429065,
1.51619245,
1.54935764
]
] | [
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": "11592293065546250457338442... |
PO_1057717867181769140653507 | 10577178671817691406535075880201812420727800066553715024733117906722900391501134858765370000636171242681972407787183362039377214662805096918402352030313677 | 2025-04-16T18:30:32 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -505.022357 | [
[
0.3427977,
-0.09553683,
0.14052516
],
[
0.04861457,
0.08641008,
0.25369087
],
[
0.036987,
-0.26200754,
0.10047598
],
[
-0.28959149,
0.14683473,
-0.85296427
],
[
0.02552045,
-0.06910974,
0.30714324
],
[
-0.30453758,
0.61989754,... | [] | null | null | null | null | null | null | 97.803938 | 4.924716 | null | CO_8158799422476964978667313 | 8158799422476964978667313186397636892194090997607744442822614775555711082011085417869623955841849264389815606777584539112266847330209828235446293332765611 | 12868557325745851067160343101679238004389662926370286367012190323564458921525586479266007188658382338780852684572569126378643764833057755593343432403130447 | [
[
9.89697508889,
-0.00000563720308207,
-0.00000111276358655
],
[
-0.00000563720304966,
9.89697523421,
-0.00000233592537567
],
[
-0.00000111276357101,
-0.00000233592535498,
9.89697658887
]
] | [
[
1.55679772,
1.60761235,
1.57714635
],
[
-0.02744328,
0.00259228,
3.27885833
],
[
1.62657818,
1.68869853,
4.91610064
],
[
0.05367513,
-0.01768324,
6.66626302
],
[
1.6433638,
1.63540892,
8.21893439
],
[
0.03830301,
3.222585,
... | [
true,
true,
true
] | Nb54 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 54 | 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": "11592293065546250457338442... |
PO_1057561879800216471037545 | 10575618798002164710375453757147961076722701825079580180473704486051927228676323788454217637184506611823817964131230998307793941266564923735069483791449086 | 2025-04-16T17:32:26 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -1,227.849925 | [
[
-0.50071126,
-0.65306637,
-0.54240469
],
[
-0.49273723,
0.23925669,
0.25789452
],
[
0.58042437,
0.20552671,
-0.46413969
],
[
0.06301166,
0.18145777,
0.8787312
],
[
0.2315643,
-0.16988253,
0.35930745
],
[
-0.57738587,
0.3162977... | [] | null | null | null | null | null | null | 1.866065 | 0.707769 | null | CO_1271465643742047906170795 | 12714656437420479061707957773995111690422004259997217309774571729404304079199307744315832627640281360767451597188343480939085797477957897747870436656984850 | 9630529831092514253937124302275738286615329953118877285113701430123982372276350819398932340613307795399814119421092418019176547120571962056315216466836805 | [
[
9.96711141419,
0,
0
],
[
0,
13.3344523848,
0
],
[
0,
0,
16.6611743806
]
] | [
[
1.79906821,
1.67982727,
1.77697656
],
[
0.08924083,
3.25458423,
3.29325501
],
[
3.30871294,
3.29238297,
0.05847862
],
[
1.70400559,
4.97600983,
1.59230156
],
[
-0.02337605,
0.00279705,
6.61402076
],
[
1.20831375,
4.36339211,
... | [
true,
true,
true
] | Nb121 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 121 | 1 | 3 | [
1,
1,
1
] | [
"sia"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/6773/MD_1290395150739458104346773.json | null | {"configuration_type": "sia", "hash": "12903951507394581043467736416266145974836347382113943123752542664013773418292807774268602675377953475329567250190399102120720482334816828212908743500785141", "id": "MD_1290395150739458104346773"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1055537930278555577020639 | 1055537930278555577020639537198198348785689810549949256262101005996192528852285586006130101964522573608523526233135739680299640867525093446055319678443279 | 2025-04-16T18:16:00 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -118.483431 | [
[
0.13280929,
0.16194364,
-0.29388567
],
[
-0.20629989,
-0.40410022,
-0.00670923
],
[
-0.47980062,
0.36686095,
-0.0257313
],
[
-0.07848955,
0.0310453,
0.26198401
],
[
0.18678943,
-0.13270199,
-0.18892671
],
[
0.07616451,
0.18131... | [] | null | null | null | null | null | null | 0.604531 | 0.306278 | null | CO_8365208929700438801954686 | 8365208929700438801954686890529857822164708802224200785970974042251926453946984619699222783722282250155639555205550768273202604107793375335774757888278735 | 6802203790068742108557568445361423290819314444190888433168825620083541897900190863345525982163998564830361683256072820311438763841608573191288343625163909 | [
[
24.4242922222,
0,
0
],
[
0,
4.67606528231,
0
],
[
0,
0,
3.30647807386
]
] | [
[
0.15468258,
-0.09310836,
0.09464009
],
[
2.41328189,
2.33953176,
0.03338671
],
[
2.42502041,
-0.0445175,
1.69926452
],
[
0.17270811,
2.29886148,
1.69200726
],
[
4.68769306,
0.02587164,
0.01033768
],
[
6.97173021,
2.3280601,
... | [
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": "11592293065546250457338442... |
PO_1017337185365293650204937 | 10173371853652936502049378089297780078630400441728166460711735025340789349051150894021689109602017951366163032367887735743707693996599920000656929710838695 | 2025-04-16T21:40:11 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.224794 | [
[
0,
0,
0
]
] | [
[
-0.001965016059485033,
-0.005211592000297971,
0.008109678721630043
],
[
-0.005211592000297971,
-0.014087169627242015,
0.008780296040632908
],
[
0.008109678721630043,
0.008780296040632908,
-0.004704869957615993
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1194686538709578886619288 | 11946865387095788866192887034974675946274787736870403130366827379873006006664285863149816441759706180810479878684376566204633312905939642667997752950208849 | 3390988674571523724077913375971561648509895297418882299455524771125433590106870625189742949485520697869820939214349858132904459396064140237005297834924464 | [
[
2.72917204594,
0.0184607559261,
-0.0228183830416
],
[
0.00114222785998,
2.68698017819,
-0.00264223962211
],
[
-0.00936726706217,
-0.029769855468,
2.71936356963
]
] | [
[
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": "11592293065546250457338442... |
PO_1056655686521809446903539 | 10566556865218094469035397036487173112023573915450645225324641833115232360832257965276499875682742872006947982246228904106197403423115905593182627262771172 | 2025-04-16T18:16:00 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -19.864826 | [
[
0.30050844,
-0.15572028,
0.02334945
],
[
-0.30050844,
0.15572028,
-0.02334945
]
] | [
[
-0.030876688167629805,
0.017946346511819436,
0.024052145362568764
],
[
0.017946346511819436,
-0.0250822386110817,
0.01930144128213683
],
[
0.024052145362568764,
0.01930144128213683,
-0.06956207459474725
]
] | null | null | null | null | null | null | 0.339263 | 0.339263 | null | CO_8833857239311369569507439 | 8833857239311369569507439889255932487027245370474121739115687639446658939694480616955647147312719648131088490785352360185559512497637896055661713217201491 | 12333571711261543934301733476896027558643990516293175590638773327347355814732211014667239139844710570059919511695074846892869885313260312134626408938219671 | [
[
2.9903684309,
0.0741979179787,
-0.268201726773
],
[
-1.78207011782,
2.45424859414,
0.0028909456698
],
[
-0.122365319505,
-0.0349085753046,
4.7895963766
]
] | [
[
0,
0,
0
],
[
-0.25243993,
1.64344408,
2.3073249
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"hcp"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7394/MD_1272092976825036059217394.json | null | {"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1056416061701448516896106 | 10564160617014485168961067469378703637094557523443860474951517155405234124051628759713768333193356575425021074275526770236057057823942993980001952779190519 | 2025-04-16T18:52:56 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -19.738453 | [
[
0.13943656,
-0.10388469,
-0.00026131
],
[
-0.13943656,
0.10388469,
0.00026131
]
] | [
[
-0.03543806960655169,
0.01811474268394355,
-0.00045816984249401945
],
[
0.01811474268394355,
-0.008380307268049827,
-0.005238280081639412
],
[
-0.00045816984249401945,
-0.005238280081639412,
-0.07432981162878435
]
] | null | null | null | null | null | null | 0.173881 | 0.173881 | null | CO_2571130617072076146504631 | 2571130617072076146504631347190232519703523814592651190872240409706110065365231242530847283209144258967562886667601359551521448757174615783774406189587431 | 9984839773227097745256560652584788653623315648094371632824976329446891366622969178612587230993944480201499456252071381375618142359406816890399748448996012 | [
[
2.9620386401,
-0.0465423248248,
0.0301485695398
],
[
-1.51890237672,
2.5314881146,
-0.00144825048873
],
[
-0.0379415074749,
0.0359847622819,
4.82650633853
]
] | [
[
0,
0,
0
],
[
-0.04422613,
1.69013701,
2.42233719
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"hcp"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7394/MD_1272092976825036059217394.json | null | {"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1056486088918832304403073 | 1056486088918832304403073396738262617186469439104085322290268688793115988650196172497853791991926054052020164847678531649349255807309336788924361253088790 | 2025-04-16T21:43:16 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.203706 | [
[
0,
0,
0
]
] | [
[
0.033409296150652586,
0.005362966285019907,
0.0036079451447211456
],
[
0.005362966285019907,
0.02634016943083489,
-0.00024767334939748887
],
[
0.0036079451447211456,
-0.00024767334939748887,
0.014065234361459157
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1774762570074678532212824 | 1774762570074678532212824540520178125946204940594326222971485678915627033139279446330330389129633035894687627250475709906591969472444128425460428088083991 | 4598183455852281375185334050370021555395932352091266680800066378064079904224639035387879435842173608081687986921069108180752155982862034423267402203618135 | [
[
3.37839375973,
0,
0
],
[
0.160816262262,
3.35305035732,
0
],
[
1.85665911109,
1.63905652541,
1.63886621434
]
] | [
[
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": "11592293065546250457338442... |
PO_1017807315317529676672848 | 10178073153175296766728483756368479899827548054876343600923928158176910308439152736386257619763544669213767351104369567274580679198578618375754563951570061 | 2025-04-16T21:43:25 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.359596 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.058049166067304286,
-0.0005310727787143929,
0.002787625447795353
],
[
-0.0005310727787143929,
0.055925563721659945,
-0.0007857099733320477
],
[
0.002787625447795353,
-0.0007857099733320477,
0.06325414834073408
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_9994761851329348591031886 | 9994761851329348591031886490416941294387874234785665529813267706726575881783145832397084220765900772269518714080371707544253821694233770474559461077841461 | 6600572117768132875147017446021749506737064506055137700794963013308126170854395132141028111954305527567818086523107175234637092071830805744756508606181439 | [
[
3.36287573074,
-0.128485202687,
0.129618177082
],
[
0.148611634773,
3.36306028761,
0.00458320422326
],
[
-0.0165910372183,
-0.0429672702683,
3.39835447305
]
] | [
[
0,
0,
0
],
[
1.74744817,
1.59580391,
1.76627793
]
] | [
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": "11592293065546250457338442... |
PO_1056987779466695451854321 | 10569877794666954518543218314883743337527929360605065580250996246331531580450361138393363984578295372505458978496682650380815766549848876975682458971030684 | 2025-04-16T21:28:46 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -536.10605 | [
[
0.79719682,
-0.4597219,
-0.52090343
],
[
-0.40773618,
0.01247333,
-0.58943053
],
[
1.98783099,
0.18128845,
0.0355101
],
[
0.15673037,
-0.10528458,
0.12439778
],
[
-0.35522388,
0.07137308,
0.31182805
],
[
-0.43794573,
-0.264713... | [] | null | null | null | null | null | null | 2.141926 | 0.847425 | null | CO_3675951897199872300052687 | 3675951897199872300052687736021344441627273631349447611403336362360405722570352776465855997504088364220211664249139835342993489187498452057832637249113509 | 10964739724927372035598244891450276055214624325203217010280878903420144900076469047347319139827127030025096959038790499831953196041873302347872286287743706 | [
[
9.89699267036,
1.381297067e-7,
5.98147876457e-8
],
[
1.38129707236e-7,
9.89699246766,
-2.43820467756e-7
],
[
5.98147880461e-8,
-2.43820468517e-7,
9.8969923989
]
] | [
[
1.54797863,
1.67217785,
1.64436989
],
[
-0.01323115,
-0.05081271,
3.38348899
],
[
1.4709153,
1.58810128,
4.94702066
],
[
-0.04498424,
-0.03098306,
6.54975828
],
[
1.71525841,
1.63286478,
8.19511446
],
[
0.02130594,
3.32545359,... | [
true,
true,
true
] | Nb53 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/3010/MD_5234734523757151295413010.json | null | {"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1056784484908807541516556 | 10567844849088075415165561632731568784894393311514814326905417717312123639199093392243110915192063481123844162574569217249061467049975556735646005909858364 | 2025-04-16T20:41:30 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.362846 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.021129051741546386,
0.013993906757184134,
-0.003809832068911473
],
[
0.013993906757184134,
-0.03298257049430321,
0.0067160145893440165
],
[
-0.003809832068911473,
0.0067160145893440165,
-0.028015999994866186
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1203200706195624367554601 | 12032007061956243675546010717818509324177111188486405777716588716601103428678522308491816035119746818211385453075087816078597007604937835014259220760461399 | 11893188064246949279536971390042742671920202418244104477627846556662339522805992678364336341545901803000281702142517571626745460125860958855557517487364328 | [
[
3.4578687521,
0.117777804199,
-0.300265527915
],
[
0.160618269051,
3.19264190537,
0.295153653789
],
[
0.285298580308,
-0.0720906320867,
3.22537193436
]
] | [
[
0,
0,
0
],
[
1.95189281,
1.61916454,
1.61013003
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4613657636328827793825190 | 4613657636328827793825190317057670839265327968284686079710628391641350577278030315887059492453016983266992033207341517961932721038944945988561113407612888 | 2025-04-16T18:24:30 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.169791 | [
[
0,
0,
0
]
] | [
[
0.040756620120593334,
0.0006607229541736911,
0.02094138786851361
],
[
0.0006607229541736911,
0.046686602044336965,
-0.003997948601196022
],
[
0.02094138786851361,
-0.003997948601196022,
0.05363378072932093
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5008757821028206372754155 | 5008757821028206372754155157305330273930892339737355926062964641330847689661550564870945013293501336121718580212127214721581874415870919223022522413742941 | 32187430367355989244033538574442396905856097492278751044381476092768250578658961488758706296050317121408228294437249360628341710917952572365255056637078 | [
[
3.31602332534,
0,
0
],
[
0.0345124432918,
3.38560901932,
0
],
[
1.90097957096,
1.65050778126,
1.70012841372
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4614385683169964752618019 | 461438568316996475261801927495868168523980345017707997439244318118981527453158565967239214816623354576303549512544721830276236152887519667680133676728823 | 2025-04-16T18:08:08 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.205735 | [
[
0,
0,
0
]
] | [
[
-0.016431344571028093,
0.004847608415430565,
-0.0032317938626593695
],
[
0.004847608415430565,
-0.025491147904544705,
-0.005379387982643251
],
[
-0.0032317938626593695,
-0.005379387982643251,
-0.021095703601739763
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8206670783433017853158540 | 8206670783433017853158540949530020920913792035293857480732324113055754050351267391079691667145212708865798190405083275189671331447385063740426078041565363 | 908052160968464953332410047063562828520467310618215234720985032694359992916003082786864937995228847112162665592228322162038425174470661560353194269998362 | [
[
3.31940675797,
0,
0
],
[
0.153532752258,
3.25061449459,
0
],
[
1.70794052401,
1.53285400891,
1.64569635029
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4623434800939607979413768 | 462343480093960797941376841238724768390910668879779785887678348075019942105321673424842934882038750771913499092856564472207145387945075704174925279154042 | 2025-04-16T17:47:41 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.209015 | [
[
0,
0,
0
]
] | [
[
0.00438416195743523,
-0.00013592584436267912,
0.00243489371855225
],
[
-0.00013592584436267912,
0.009528372666190908,
0.001291541271500048
],
[
0.00243489371855225,
0.001291541271500048,
0.02791723031611021
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7431963840751631915945573 | 7431963840751631915945573092579029604646896896845841136955656348397610709961780764646725857381942879713204061192490556532416740579264462711491272840315288 | 1091713491477621388747333499378181695275338486119684321655373563494629740278073987740487839334362442986713725374612465821174800254885196407609096804969204 | [
[
3.27311423007,
0,
0
],
[
-0.0692170273658,
3.30335827243,
0
],
[
1.63947047745,
1.66810137726,
1.69689547509
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4623450214907636101684404 | 462345021490763610168440454357951935273654796565021709999145801526469518447735443879998390434919894386638988355159994294089831415066778780513153686263298 | 2025-04-16T20:15:15 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.651169 | [
[
0,
0,
0
]
] | [
[
-0.28311601590663354,
0.003240435981023727,
-0.0020540526539196136
],
[
0.003240435981023727,
-0.17278263982671088,
-0.013481757847168556
],
[
-0.0020540526539196136,
-0.013481757847168556,
-0.22511138494228347
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5093156666206518341916613 | 5093156666206518341916613927499272110944795142742759889801035585238308185130615321609886897785722418556797272297460175464569108844591681465904272287910726 | 1559654515320251537567291828256280280528996400117570029777101988989460242780958317519517506141399844764526630998900776250595528439052440097394587080447094 | [
[
-0.0652699664889,
1.98560790193,
2.07201068866
],
[
2.06696748216,
0.0265724629659,
1.8925410502
],
[
2.00336866624,
1.90110155593,
0.00128321908574
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"fcc"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0092/MD_3899010675055765347650092.json | null | {"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4617403990605533172946355 | 4617403990605533172946355324021140278847306197155719835897918628286313269322654677889900840507623553052038274090879261515205449009718514947979808573802128 | 2025-04-16T18:08:39 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.408917 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.028289979114369576,
0.001820230255603315,
0.005084264171780632
],
[
0.001820230255603315,
-0.00800135947782343,
0.0004932458879636751
],
[
0.005084264171780632,
0.0004932458879636751,
0.005207159424042627
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8338765697396672450531678 | 8338765697396672450531678624698477943006074851147465504350685393487811850435204152278037202324773705356983841416274784603439999562689723562125317791555743 | 12980291336664383027272459444226710604534486529868676018208596296725192521611585897619029825996571316931065878844751692137142097673586338300988022833601721 | [
[
3.41051159455,
0.145406191981,
0.0707825273469
],
[
-0.127705779192,
3.22542639863,
-0.014374335001
],
[
0.0346956302524,
0.025459522227,
3.31337094944
]
] | [
[
0,
0,
0
],
[
1.65875073,
1.69814606,
1.68488957
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4620932258882074521955872 | 4620932258882074521955872078458779395133658429925647936411416969808325357464917711068953630538362028336467622533787610399633318739881489248616399808769651 | 2025-04-16T21:51:46 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.132053 | [
[
0,
0,
0
]
] | [
[
-0.07999958392591171,
-0.015744388348006497,
-0.03480433446355211
],
[
-0.015744388348006497,
-0.04075300607456813,
-0.0015251719618632493
],
[
-0.03480433446355211,
-0.0015251719618632493,
-0.010526337509284766
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2154554822766656143365631 | 2154554822766656143365631467517805778043852710550794735080660804492451073220864317904876942029284656774486586639787644918078183361347467627350894740795358 | 7709919351696440592341763150915292133894032063490247219895066424838260362800222945152520760710693452803515553828000289278582272697968496864305027767515258 | [
[
3.08436448019,
0,
0
],
[
-0.211158321918,
3.31342566139,
0
],
[
1.20442384666,
1.66876688382,
1.71918984595
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4596044695937623560403740 | 4596044695937623560403740751309236826133325165874253342034525914136384849458616752892836636160738202601830178386386994529681296980783503222946818749557932 | 2025-04-17T18:48:22 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.30701 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.08047667323060152,
0.012422825624606192,
0.009596396377514546
],
[
0.012422825624606192,
-0.018923871648356263,
0.006943912185185294
],
[
0.009596396377514546,
0.006943912185185294,
-0.07698386489897745
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5165258976288503594829507 | 5165258976288503594829507466294054049420426510152079145878783572865769826491669279268560026433146842551368703450889145529192596117864139905373456791279885 | 10048498660584152859111448072040928005197030896384654296481340522669714463780747601199703841688854267526962072925867067372722991463235374683810336667609480 | [
[
3.1609219913,
0.237942574967,
0.298332243884
],
[
0.0215138536561,
3.42665957262,
-0.0426041844944
],
[
-0.0728706531321,
0.209909270791,
3.18016814166
]
] | [
[
0,
0,
0
],
[
1.5547826,
1.93725571,
1.7179481
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4603402365959173156368315 | 4603402365959173156368315292952069309374437999056189126819330875786427224833938757047159814833124680010252230554125847385799437095847645027805407116767385 | 2025-04-16T21:56:50 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -116.077628 | [
[
0.62753488,
-0.05365681,
1.16089992
],
[
-0.74531956,
0.50332994,
-1.85808547
],
[
0.67975149,
-1.09125663,
0.91743037
],
[
-0.62727491,
1.03755508,
-0.98684845
],
[
-0.04843437,
-0.49969675,
1.16851866
],
[
0.29044225,
0.3823... | [] | null | null | null | null | null | null | 2.064297 | 1.101601 | null | CO_6728339101286708002843839 | 6728339101286708002843839282829847309199962176542731482945950300445803418750448032348894636030228012120509364201328814165679816524972822602843034625082829 | 12940652902754430036861461168841872261865448951049799133038579800426895511322035047340474697230772912006235841592559699149139395918135531683908453994371863 | [
[
4.67629094564,
0,
0
],
[
2.33814547281,
4.04978675524,
0
],
[
0,
0,
29.1709994077
]
] | [
[
2.14065682,
1.20702256,
9.46091595
],
[
-0.00652911,
2.631323,
10.44658194
],
[
-0.09569768,
0.0761251,
10.98489954
],
[
2.34738476,
1.24025066,
12.24278323
],
[
0.01939525,
2.70000946,
13.04447784
],
[
-0.00898923,
-0.043024,... | [
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": "11592293065546250457338442... |
PO_4612240780003435310271567 | 461224078000343531027156772440506089473892684585011005973888808632014676716531085472438407971682517236084412980906918126089632774586393186617782098419123 | 2025-04-16T18:14:58 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.16888 | [
[
0,
0,
0
]
] | [
[
-0.017169232363589464,
-0.014461559967340974,
0.02186469534958995
],
[
-0.014461559967340974,
0.012467793195008403,
-0.016850479416282916
],
[
0.02186469534958995,
-0.016850479416282916,
0.018412339386931757
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6754785200916411868139168 | 6754785200916411868139168822842420275647074876551576429457955189583742909845080759108062142139162415542169614483582720404637431845240334658268957042828562 | 5682833575234073984628735388477637034454594431257599339764725818709564546532341685782857224725328545604190397302543931772744833001766439541767371692905211 | [
[
3.21244265412,
0,
0
],
[
-0.249969013346,
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": "11592293065546250457338442... |
PO_4605245261136627532115384 | 4605245261136627532115384122454336561295488949914263920395133882453331695711057112507382975671338687846988841741200123304733846545277874162636596930566602 | 2025-04-16T16:31:33 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.348365 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.060098876484563364,
0.011978970826828358,
-0.0008787085466876525
],
[
0.011978970826828358,
-0.05537322238287133,
0.021852900688638106
],
[
-0.0008787085466876525,
0.021852900688638106,
-0.025453163721510623
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2088607248725926032922231 | 208860724872592603292223100880952433816891321728383293315556487345178009242023985408808676068651728122222354863747856738855716094301175665802514095805214 | 13211274058967041165795515472961419845220770847748609818254295224304471327403800614722605563264649422748545733210533452292689828714990199432273943612569523 | [
[
3.22307553706,
0.145405721742,
-0.151463451293
],
[
0.060072364052,
3.22311733827,
0.0492663001392
],
[
0.15299508444,
0.296911490761,
3.35658104438
]
] | [
[
0,
0,
0
],
[
1.71807149,
1.83271728,
1.62719194
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4605035189281337168589971 | 4605035189281337168589971972630498280873558373386985445466182309683583508023650269477437268781819914143323720381280566168807545854856196688683189458652057 | 2025-04-16T21:52:07 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.229448 | [
[
0,
0,
0
]
] | [
[
-0.004696664607578778,
-0.009145197813879326,
-0.0036352495002053317
],
[
-0.009145197813879326,
0.0034102228674840404,
0.017264593310661203
],
[
-0.0036352495002053317,
0.017264593310661203,
0.006023578608448374
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1428212679598159444492415 | 1428212679598159444492415930748980854094276198851464020966774488606302513501529647108970742979443520249249356708496347342759817940652911137420673853264431 | 10935646748049977981537846935835915947920650916831709126708845666309132346078403731970478685038079358746863742924681540037603827669580327201318342036492640 | [
[
2.69919434028,
0.0440392446938,
0.018762587802
],
[
-0.00980321402117,
2.72634678188,
-0.036618895814
],
[
-0.0052865261974,
-0.0352408832986,
2.73657551243
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"sc"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/9758/MD_6783397796329532213199758.json | null | {"configuration_type": "sc", "hash": "6783397796329532213199758194928353469298580890112742878454129564930947472718137965839988918508871048156634371095323278482602635024000990737089381091072240", "id": "MD_6783397796329532213199758"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4606458450994442126418508 | 4606458450994442126418508551488549806394497939224818249635398101751578346783643916911249319397139422716380713144199765763877891847638393473511432680271728 | 2025-04-16T18:43:09 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.075416 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1504207852624982,
0.044761188697395336,
-0.0410013833040574
],
[
0.044761188697395336,
-0.1193401501855088,
0.027227827895901245
],
[
-0.0410013833040574,
0.027227827895901245,
-0.06354597243407113
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1289020903727590336449962 | 12890209037275903364499621313335863465797777173374330092288077249362034085645832472737478176018994923425574571771706262446063242828116116561011327080857094 | 12998148881447943403383476463514738810661330312553733987612454207139614685610378129166806585054517340473936671291659376879098019197872876406259022023013026 | [
[
3.05838877353,
0.23899689129,
-0.194104693646
],
[
0.200481928565,
3.19849849999,
0.188261051825
],
[
-0.142875954106,
-0.0301301458077,
3.46476695163
]
] | [
[
0,
0,
0
],
[
1.55799737,
1.70368262,
1.72946165
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1059873392690252350294581 | 10598733926902523502945810525188884647279891657341443676953946609461269612491871767839737133679663165601114995042718861306412259984588101269656748262826077 | 2025-04-16T21:21:56 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -60.297221 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00456498,
-0.01227748,
0.02337112
],
[
0.00456498,
0.01227748,
-0.02337112
]
] | [
[
0.006319694039063266,
-0.0029134129092879143,
0.0026962556773816033
],
[
-0.0029134129092879143,
0.015521055667096361,
0.0006211033397195715
],
[
0.0026962556773816033,
0.0006211033397195715,
-0.005849057312622138
]
] | null | null | null | null | null | null | 0.026792 | 0.008931 | null | CO_1373690134021478692598128 | 1373690134021478692598128289305864148204470404266455380755107182081078869083730823406289497197364319710219157738615338519156489411321617801379507668016709 | 7908770887038274944464913114136320966118128236705028187297831128847039817904559452969056336641772656043565431010327580806415634352169058327448711120680056 | [
[
0.00282810132633,
3.92180863567,
3.77045514998
],
[
3.81755205274,
-0.0676295220397,
3.84349104459
],
[
3.88836188266,
3.82457577018,
0.0620724577493
]
] | [
[
0.96359275,
0.95984436,
0.95950233
],
[
2.87236878,
0.9260296,
2.88124785
],
[
2.9077737,
2.87213224,
0.99053855
],
[
0.96500681,
2.92074868,
2.84472991
],
[
3.85437102,
3.83937744,
3.83800932
],
[
5.78155654,
5.75906616,
... | [
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": "11592293065546250457338442... |
PO_1019142918430528413966698 | 10191429184305284139666986555741670821670443117090277230759211597577599613676493556254084067606135335075288144616283026004758379329354399691455124874911748 | 2025-04-17T18:16:17 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.147401 | [
[
0,
0,
0
]
] | [
[
0.06343651363434298,
-0.010115890513919984,
0.0032629912720778097
],
[
-0.010115890513919984,
0.007537555331426004,
-0.001108493418856857
],
[
0.0032629912720778097,
-0.001108493418856857,
-0.02073993352458113
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2983209845824488438404960 | 2983209845824488438404960121298293779275497538389170109172568554222521055628430393483031198438063304141388453901818264946320598398607187252121298317492394 | 8095126316729850202564591274826512586140212243922719269879391486840013783250443978079853666482932107420551560052786308656636013447784773839887776060204366 | [
[
3.58767553302,
0,
0
],
[
-0.272226394864,
3.29588393156,
0
],
[
1.74134638526,
1.61638375718,
1.56761016803
]
] | [
[
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": "11592293065546250457338442... |
PO_1019353456509634567189807 | 10193534565096345671898074125558995847355874836176118765982983573371871501679289109549255102208745869951652003635744249391751569070628920984855768084808517 | 2025-04-16T18:46:38 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.17282 | [
[
0,
0,
0
]
] | [
[
0.04515515253486822,
0.0005313264648531018,
0.01301336205964578
],
[
0.0005313264648531018,
0.03647196594396727,
-0.012776495365272781
],
[
0.01301336205964578,
-0.012776495365272781,
0.055416914924980944
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2787103138842502442181585 | 2787103138842502442181585750343138668826212405113643623902573572178108460583654556429141761853713160959705670076863943676217588882551560055943429226722415 | 8568980622963373554478617667061515813310665422606032916019694076811144334582527336186384458675899874140824287732509625439880101542242029243046030730030964 | [
[
3.36921535198,
0,
0
],
[
0.0561872167821,
3.31349898511,
0
],
[
1.86721638523,
1.50657119379,
1.70713220618
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4643149288133823505422615 | 4643149288133823505422615342819075122563901314273161297450972726496251390420675402698192614596416197059475318288815738404118376973871553120543318909480380 | 2025-04-16T21:13:01 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.206238 | [
[
0,
0,
0
]
] | [
[
-0.029661800211691958,
-0.0006205894762757603,
-0.002812303257648256
],
[
-0.0006205894762757603,
-0.02093987732963286,
0.003844624656255556
],
[
-0.002812303257648256,
0.003844624656255556,
-0.001208287391583226
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3906319832523962690056250 | 3906319832523962690056250339795582979850923426897505094730608769719286750853739116844204496403590990549213609410613417513844092411008065267124534191217738 | 13378956927649977291809051144590729899136523089839107152335049286294766832562673878810142621802968629597222043995432306226904030418701806738335840349706760 | [
[
3.23045703239,
0,
0
],
[
-0.0286333740767,
3.27825909528,
0
],
[
1.55926719115,
1.67764926253,
1.68230410741
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4646333864231318540828605 | 4646333864231318540828605283485540689930020770355652833009225138555045540617072739152000714033468667261298411033537910486608175536649495886834947045144114 | 2025-04-16T16:09:11 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -15.248602 | [
[
-1.1585752,
1.51484232,
0.80581088
],
[
1.1585752,
-1.51484232,
-0.80581088
]
] | [
[
-0.02069313659272494,
0.0191519516710255,
0.008444701716614381
],
[
0.0191519516710255,
-0.023069899242142936,
-0.009563342437466161
],
[
0.008444701716614381,
-0.009563342437466161,
0.010578497769835247
]
] | null | null | null | null | null | null | 2.070356 | 2.070356 | null | CO_7574747182183749691065039 | 7574747182183749691065039522781963902104638810445307965290791191730150004413563730762582071842665974951860113650202073001369994302807028157944965586312321 | 6937422961427409610327690458848271158772579135630545505112046302875473641395316341060330676145648060176396173528436778256754484064331725592798643840118895 | [
[
0.334058600251,
2.80267429355,
2.76014474749
],
[
3.14396307732,
-0.0833788893578,
3.1783879881
],
[
3.20866216849,
3.07098922728,
0.153091104241
]
] | [
[
0,
0,
0
],
[
1.67167095,
1.44757116,
1.52290596
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/2770/MD_9785073725370572482662770.json | null | {"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4636547896249903632228752 | 463654789624990363222875284013388820108674696037891824805256380932457266443612272767555909503067069872859499719594481224359190070500960157996221940895554 | 2025-04-16T20:04:47 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -15.204246 | [
[
-0.88623946,
1.0512809,
1.38752413
],
[
0.88623946,
-1.0512809,
-1.38752413
]
] | [
[
-0.026698713290888763,
0.019350546305265365,
0.009176807443767213
],
[
0.019350546305265365,
-0.07760848243923772,
-0.024324612832278457
],
[
0.009176807443767213,
-0.024324612832278457,
-0.05035673180638865
]
] | null | null | null | null | null | null | 1.953416 | 1.953416 | null | CO_1004441949673315181613697 | 10044419496733151816136973177632060409181766499982913993149963625431160369307049009571417480617939311269409320999400574141658485981866894044211661260551581 | 8169148226357354492798756457815821422658557064023073709469234918343791311858491239385021167401775245464776311943152459079479474895738727813451161631174242 | [
[
0.105704382646,
2.63226651446,
2.98603510399
],
[
2.86902638995,
-0.0870976089464,
2.96972695242
],
[
2.78779307633,
3.24660686114,
0.321646104263
]
] | [
[
0,
0,
0
],
[
1.44063096,
1.44794395,
1.56935204
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/2770/MD_9785073725370572482662770.json | null | {"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1018475700671695905118814 | 10184757006716959051188142280449859072041510602846720935234792385273925330042367277276945794949034455258550445960758061252050409179300099484033365663441906 | 2025-04-16T19:56:42 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.349018 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.03347460263346949,
-0.009928859305197444,
-0.0009039119727479942
],
[
-0.009928859305197444,
0.04746514404386639,
-0.004110138417009273
],
[
-0.0009039119727479942,
-0.004110138417009273,
0.06470815480275095
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1177641473261753948818851 | 1177641473261753948818851335063214359349535702496456957150187008008126246745811172446468757967630893925939422264019848616996115256131389311140317638530631 | 10019890448788121187887841500835227149436638170692958329435255589925093924797487411858055771595042805188900794950890649791899110566628760323706537382197578 | [
[
3.27045783152,
-0.252347900931,
-0.0379596495787
],
[
-0.0892949641648,
3.35846593365,
0.125800031875
],
[
0.00198772410373,
-0.194934501865,
3.47411801584
]
] | [
[
0,
0,
0
],
[
1.59157529,
1.45559176,
1.78097919
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1058432133859673902002500 | 10584321338596739020025004082644652898523318650374451665192004515773150524498642288587864448635247522729750414223940936002855161136557691605761920248825426 | 2025-04-16T20:04:36 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.186444 | [
[
0,
0,
0
]
] | [
[
-0.05075549294271155,
0.0015691244381916647,
-0.004758421344451356
],
[
0.0015691244381916647,
-0.06075162191629916,
0.00008630229539274595
],
[
-0.004758421344451356,
0.00008630229539274595,
-0.012158059365697287
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1125313068399095232663936 | 112531306839909523266393613544416728944833904565119991473314254289835661395462235565754837908356909777875868932881382847201837431686292543877371113731700 | 5828833355780351388659550398553856589475932839689787934693238538946592253979271362031532365469307044016115356842532131032569049516815946826019061287526554 | [
[
3.23415675606,
0,
0
],
[
-0.0734120733843,
3.18073579683,
0
],
[
1.53424385356,
1.57716523702,
1.69847945659
]
] | [
[
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": "11592293065546250457338442... |
PO_1018639087099485794453932 | 10186390870994857944539327993298180867492359357250692059983281487059524735818210914614753691781332094280398226775420263956532740306848475916540368763818733 | 2025-04-17T17:35:57 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.190276 | [
[
0,
0,
0
]
] | [
[
-0.021061582195078657,
0.014439273011242561,
0.002430864281403162
],
[
0.014439273011242561,
0.021490014542121884,
0.003333733578842487
],
[
0.002430864281403162,
0.003333733578842487,
-0.01802483823263842
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1743498736329926566789178 | 1743498736329926566789178945421450404563312980825919933792569153158654965011980607273224382796338027182161618451210616889992172163806698873221931215735894 | 5718646478973193902994316028260060554005093231123786612465744145893501412790771578623334980557316554976567194185952496806966424113758745639740320317699947 | [
[
3.22374138873,
0,
0
],
[
0.317166711994,
3.43396332323,
0
],
[
1.81697249599,
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": "11592293065546250457338442... |
PO_4657765204574537760018860 | 4657765204574537760018860379656787804519250056823033587443926386672028962332575172712869642751968446726216413215675352485641353308945932286507208848190549 | 2025-04-16T16:59:46 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.196963 | [
[
0,
0,
0
]
] | [
[
0.022682848780944613,
0.004000267777466429,
0.0010590151347663963
],
[
0.004000267777466429,
0.045804004101222075,
-0.007081884707802156
],
[
0.0010590151347663963,
-0.007081884707802156,
0.029622974960354598
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_9346028160985007262646900 | 9346028160985007262646900426886535349545314154826794670435693316456137395257697896664997023390889428537337186003001054884651995715856892176694667626709447 | 1973091158439682938086313812298477346006526055104028482453226509206630873378045769165335387005934569777755678637521665248293061014481454177477188937829747 | [
[
3.29612584889,
0,
0
],
[
0.137073662232,
3.4148226727,
0
],
[
1.77299823676,
1.60812972934,
1.66405103459
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4627732016682368873133907 | 4627732016682368873133907196877518680822613518754640343747011041989009779203819857635509969221637848975392517636423748553073414844633067739397546689073442 | 2025-04-17T17:56:16 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.189218 | [
[
0,
0,
0
]
] | [
[
-0.03912290207971219,
-0.006501291171533778,
0.000018538361884958463
],
[
-0.006501291171533778,
0.007171153873313085,
0.004163001783580362
],
[
0.000018538361884958463,
0.004163001783580362,
-0.04083901674170991
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2347679438544341897852065 | 2347679438544341897852065554550461277222252817490018179907772433952887530489485887948819333038189736548521410176109202667781822737160432086825750242878330 | 7041570390059300043962830341041584547398946008549524275914187822541510455355192544920498658856217146684736569084868367507718805702630176849071221069051857 | [
[
3.22063837021,
0,
0
],
[
-0.143599244322,
3.42656619421,
0
],
[
1.48215412577,
1.77530281376,
1.60608609455
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4629600583157006646787608 | 4629600583157006646787608583759239400580184960952965833003043590351961774089898254915540976210971107800124601065745977363941436572397726248117066079469419 | 2025-04-16T21:43:16 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -19.722512 | [
[
-0.05536123,
-0.01655542,
0.00178148
],
[
0.05536123,
0.01655542,
-0.00178148
]
] | [
[
0.029907180037325176,
-0.006297978580509146,
0.004171295744331452
],
[
-0.006297978580509146,
0.037714643451709204,
0.013464389743258814
],
[
0.004171295744331452,
0.013464389743258814,
-0.012607525105374742
]
] | null | null | null | null | null | null | 0.057811 | 0.057811 | null | CO_5961218959790754059967522 | 5961218959790754059967522962533173443433810973271419725909933883618192506045747433091714223835982790134908215033646633060494886346513147703047298493203751 | 2399898764007641526093692013257340089959102726845245215995123484347233389636116170010578987391841102294863044835723408030025277480953639515621154370052997 | [
[
3.01174203003,
0.00213452172528,
-0.0418692721885
],
[
-1.48502503232,
2.59623676988,
-0.0291904587945
],
[
0.0175293572204,
-0.0420125940782,
4.84750252959
]
] | [
[
0,
0,
0
],
[
0.022662,
1.71052972,
2.39033453
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"hcp"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7394/MD_1272092976825036059217394.json | null | {"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4633604596115205366271883 | 4633604596115205366271883061953025705164050853722076242742820360632937604087738722692752836972397912914651912649276058160939639080006285114091138883545927 | 2025-04-16T18:14:35 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.213075 | [
[
0,
0,
0
]
] | [
[
-0.002626797511186214,
-0.0007507005122829502,
0.0005621362640708585
],
[
-0.0007507005122829502,
0.015784724288000603,
-0.002625658042556575
],
[
0.0005621362640708585,
-0.002625658042556575,
0.0034735991012149327
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6902445520879563400446048 | 6902445520879563400446048991087511741269847005136232969458165477749348791970328210300827255042703421795237900215777460301277150709353848443316223476827984 | 5584687690833364781092137110795027802607200595666884343956174040520693315710876321669505857143063341231981937083304771765909580532955790445021990045002823 | [
[
3.27487033985,
0,
0
],
[
-0.00158085226706,
3.36424139872,
0
],
[
1.66115964954,
1.64451912673,
1.65124629965
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1062084165099912032923151 | 10620841650999120329231514411059785041376574695654242890359513440041329476536983605648713528903409740022482586297498864253464133227031248722236890237019252 | 2025-04-16T16:30:40 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -537.51166 | [
[
-0.15389297,
-0.07556247,
0.16546255
],
[
0.13402145,
0.228249,
-0.03839527
],
[
0.01922479,
0.44884441,
-0.1624276
],
[
-0.26791415,
-0.51741759,
0.0756037
],
[
0.34063551,
-0.25538554,
-0.17675659
],
[
-0.14331401,
0.3606557... | [] | null | null | null | null | null | null | 1.030144 | 0.508037 | null | CO_3227703521382362408141051 | 3227703521382362408141051142709432315915493886528531818269281000019435098302527579819577523041049310630766911791756907866838916367728728033111487246561910 | 3424534589748078570738155075582269270669711570262772628805816945447930077908537359819782993639130674235221784694565472220310370610279853370444076061461366 | [
[
9.87224605865,
0,
0
],
[
0,
9.87224605865,
0
],
[
0,
0,
9.87224605865
]
] | [
[
1.60001136,
1.59081014,
1.62689031
],
[
-0.0139714,
0.01380824,
3.29528281
],
[
1.6718758,
1.63883115,
4.97117108
],
[
0.09205548,
0.05338644,
6.56342271
],
[
1.5544704,
1.6209391,
8.31532064
],
[
-0.01950616,
3.23183955,
... | [
true,
true,
true
] | Nb53 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/3010/MD_5234734523757151295413010.json | null | {"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1020517679692627393073966 | 10205176796926273930739660603318586094010790209475732302809957165474576763907727234830809225742220151945139580356329684544400446316958629602402307153428035 | 2025-04-16T21:27:46 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.201028 | [
[
0,
0,
0
]
] | [
[
-0.02183222253771797,
-0.0019132286791659634,
0.006608079029829337
],
[
-0.0019132286791659634,
-0.008436349285436849,
-0.0024544575915964434
],
[
0.006608079029829337,
-0.0024544575915964434,
-0.03982314105176997
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4194183695854443700969939 | 4194183695854443700969939970266925434324469879216434874012111320309868703701059490205323753997551829644867089063144325360214517963312277388451677679395653 | 10502012681368823283743169078678511187993614744578832116181685052869699659068197485356325365517336062742659331316678689070781963298687833046197770731276909 | [
[
3.29950768052,
0,
0
],
[
-0.030954823954,
3.36461136484,
0
],
[
1.74967709476,
1.65324058416,
1.59727987768
]
] | [
[
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": "11592293065546250457338442... |
PO_1020861017552854350960727 | 10208610175528543509607277813086360163925611494725071627246148015747331358052074377190366143265753187336236353944071567200294627018649379256883646738033122 | 2025-04-17T17:45:49 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -19.694453 | [
[
0.26536001,
0.03901687,
0.03700507
],
[
-0.26536001,
-0.03901687,
-0.03700507
]
] | [
[
0.09281265324280806,
0.01743419437492215,
-0.018373157913941503
],
[
0.01743419437492215,
0.08766159333290117,
0.015401907648417753
],
[
-0.018373157913941503,
0.015401907648417753,
0.05232685745235668
]
] | null | null | null | null | null | null | 0.270754 | 0.270754 | null | CO_4229206782813123332264426 | 4229206782813123332264426813392512650475494339890038324502203888635433874184863209291851949413895043314660521117694554726447859168369324168641235949452208 | 12820000627471179690776604884445000606530394107964308267854433689811896737532770897682091948975605054369385177885137770921073262733696774686617507034260958 | [
[
3.02700945256,
-0.0926016958519,
0.09761981564
],
[
-1.59404651728,
2.69461219652,
-0.172779789487
],
[
0.128759653418,
-0.0030826575645,
5.07877808824
]
] | [
[
0,
0,
0
],
[
0.0106853,
1.76399958,
2.45674246
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"hcp"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7394/MD_1272092976825036059217394.json | null | {"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1019958555626158334402782 | 10199585556261583344027828970866429585432464714992111454120086087229247687505736490558623400326079701445891145595855141342571862193407144937837472961569147 | 2025-04-16T17:50:49 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -122.218642 | [
[
-0.36237367,
-0.87387951,
-0.7703119
],
[
0.20989137,
0.20814836,
0.19359748
],
[
-0.18905563,
0.10322772,
0.13481578
],
[
0.14340418,
0.06894682,
-0.25505611
],
[
0.3813969,
-0.31606171,
0.22772757
],
[
-0.24724487,
0.1958657... | [] | null | null | null | null | null | null | 1.49407 | 0.716388 | null | CO_4365740097000930667199495 | 4365740097000930667199495936323890703984253984826078324412091860449502420803666739313993970986197220755899910479568637261428381118456119322441925611500521 | 9780767911866966462938066735321535436958648904980673934591031015332794378387825477488098301892846241079209330632723868383517235441449088855421091904913620 | [
[
19.8451144247,
0.330751907079,
0.330751907079
],
[
0,
3.30751907079,
0
],
[
0,
0,
3.30751907079
]
] | [
[
0.05539063,
0.02975379,
-0.06428473
],
[
1.6534108,
1.67960553,
1.6238058
],
[
3.31856368,
0.00451535,
0.00017852
],
[
4.95401568,
1.67177233,
1.70380284
],
[
6.57489385,
0.04277359,
0.00951043
],
[
8.28731427,
1.60647975,
... | [
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": "11592293065546250457338442... |
PO_1061375072529004766380236 | 10613750725290047663802367896432869814459762164001620279203057060845465776482898022617549777496677293138048540986473746108484142136135274172960294426808132 | 2025-04-16T17:23:25 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.102632 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.10342014497574976,
0.018224524338292875,
0.011555860602168106
],
[
0.018224524338292875,
0.09725013861583559,
0.007024271452903654
],
[
0.011555860602168106,
0.007024271452903654,
0.06268851845419297
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1215476942429095886658484 | 12154769424290958866584847000277338971268161553142125187071331427276649383389748754924701217151012067008913100986491365256271623489706320864783547586262983 | 7255255109230751915491405774145539459121979650964226120859062217250662293478213757685914993737121422206607053100620475663858277420594602432835416500134144 | [
[
3.56537266194,
0.205294279271,
0.260945417623
],
[
0.283350465223,
3.50142259918,
-0.0227958842516
],
[
0.129335794118,
0.222688171712,
3.26956279504
]
] | [
[
0,
0,
0
],
[
1.98902946,
1.96470253,
1.75385616
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1061431892515385430377306 | 10614318925153854303773064992884718761524845417055291009137362746821790859956531285611053569672494907669624157667696693775084447088971547097873170912875284 | 2025-04-16T18:47:29 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.223674 | [
[
0,
0,
0
]
] | [
[
-0.0015247515712606557,
-0.0029682567940754077,
0.002394091375570511
],
[
-0.0029682567940754077,
0.009503879798448862,
-0.005020800850288556
],
[
0.002394091375570511,
-0.005020800850288556,
0.0030689081566715446
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1015461339737557909856709 | 10154613397375579098567093662825586793796416954409570916812406270659941132367430679358313420694799109766275585603709973700580107530313302322644777049007788 | 12049020127926709004558834670250722460741829134287070703205544536957854280052466327321434821195449432936311896009572758685974279130715725239122610065943600 | [
[
2.7029614065,
0.0401142931046,
-0.00126444154451
],
[
-0.0295094696806,
2.74647882511,
-0.0174979155738
],
[
-0.0079384979382,
0.0374751202314,
2.72155657021
]
] | [
[
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": "11592293065546250457338442... |
PO_1020046622332901067077484 | 10200466223329010670774840719442682689675571469437060274856044053554373123519093121844833584749233468406601332083566541856741357148488317295899511091556794 | 2025-04-16T21:28:46 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.167414 | [
[
0,
0,
0
]
] | [
[
0.07323840878524507,
-0.004712986203871772,
0.004441821992412694
],
[
-0.004712986203871772,
0.04600483840115862,
-0.0015495056898029102
],
[
0.004441821992412694,
-0.0015495056898029102,
0.045339861146953944
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1107438079998053356858732 | 11074380799980533568587326191197665275710886793955807426741069603835877878385834974741514856721035765319795735626070580295922847854556168735289641416972495 | 4847669386993548344416786068450651117828139647476177897312842423180949100866897103522058435766035502548768218818705186524619734521270837909104135341127477 | [
[
3.48473925386,
0,
0
],
[
-0.207145665137,
3.32702845322,
0
],
[
1.75379669625,
1.63216725645,
1.65697514517
]
] | [
[
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": "11592293065546250457338442... |
PO_1020055495531216365751317 | 10200554955312163657513174435298341983063102589102442320355928908814485611403927741348777519240664288335561590573885744096579081082767173050880828161617806 | 2025-04-16T17:11:55 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.193056 | [
[
0,
0,
0
]
] | [
[
-0.025510948062387715,
-0.00803684119017255,
0.0007892113850536843
],
[
-0.00803684119017255,
0.011155290501659457,
-0.007615124276318257
],
[
0.0007892113850536843,
-0.007615124276318257,
-0.03523915716721318
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1008849508825868602136462 | 10088495088258686021364627176855806617150577935004069702969912881190629710156961170784792594613477414500047412349146777810123943360042012093559813230057314 | 912185236947619180348029636272006610902969217158243932954574729843599489674043188100938981344635858929867534911014861389644228193554835615984870208761709 | [
[
3.26915669343,
0,
0
],
[
-0.136505182509,
3.41681500274,
0
],
[
1.57618510279,
1.58844459331,
1.59919865528
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1061996872724898988325999 | 10619968727248989883259997807930815135206289394146911839129882602282400877593978066341757829366991755412181085009455608364986237587604638848163900108856933 | 2025-04-16T20:57:06 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.167142 | [
[
0,
0,
0
]
] | [
[
0.0762328654184897,
-0.004809755485102606,
-0.003988683605190016
],
[
-0.004809755485102606,
0.04377898515018854,
0.0015688641735027596
],
[
-0.003988683605190016,
0.0015688641735027596,
0.040886760160868216
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1008432725098215645723997 | 10084327250982156457239977609229472794325232816484502150841493437830579385078579884171821013007723098736213331845619099527836329232360105285428094128358275 | 1277378753958113845191041788989351549538320548291643372957794417834960581622583020129918400479296723198902142899419317446556791070670455695014077522897673 | [
[
3.50258704498,
0,
0
],
[
-0.175886973479,
3.32920647845,
0
],
[
1.55623816169,
1.6595336678,
1.64563792418
]
] | [
[
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": "11592293065546250457338442... |
PO_1061551167720203878835724 | 1061551167720203878835724718146066715624937293266039476912634928591155070060631057950711889034165400579728427675913257231336859663765571690967756289627356 | 2025-04-16T21:23:51 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -536.469895 | [
[
0.1262359,
-0.08511645,
0.37782514
],
[
0.27747482,
-0.10048844,
-0.13146632
],
[
0.96861695,
-0.00725049,
-0.42606418
],
[
0.69328572,
0.06191465,
0.46380506
],
[
-0.32194282,
-0.25835391,
0.43180532
],
[
-0.476958,
0.4499155... | [] | null | null | null | null | null | null | 1.442065 | 0.737807 | null | CO_3223568793652316830629949 | 3223568793652316830629949287469583056926476540945577539758735808006915143137102011148164808355493758726584870993941755655047510259716658713730818192940734 | 11815199808386093972901516351988203360482270988500238586089512547994653733419033283691005220853433445486275026654868476457275243370701418385574278578330538 | [
[
9.89699267036,
1.381297067e-7,
5.98147876457e-8
],
[
1.38129707236e-7,
9.89699246766,
-2.43820467756e-7
],
[
5.98147880461e-8,
-2.43820468517e-7,
9.8969923989
]
] | [
[
1.56193099,
1.57726181,
1.54650241
],
[
0.02614515,
-0.03260863,
3.38854937
],
[
1.48271061,
1.62484484,
5.00487495
],
[
-0.09432209,
-0.04533915,
6.56724011
],
[
1.70975499,
1.61307353,
8.15755204
],
[
0.0537219,
3.21807772,
... | [
true,
true,
true
] | Nb53 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 53 | 1 | 3 | [
1,
1,
1
] | [
"vacancy"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/3010/MD_5234734523757151295413010.json | null | {"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1061718421292896082697878 | 10617184212928960826978784252569409569554745734097940070428733750537031574145530979873991756668085098194741374724989762338413635290210316449251225900407059 | 2025-04-16T17:19:38 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.181598 | [
[
0,
0,
0
]
] | [
[
-0.03908245960346225,
0.001306785077762607,
0.016522425340829688
],
[
0.001306785077762607,
-0.04931103585230345,
-0.009217594220446605
],
[
0.016522425340829688,
-0.009217594220446605,
-0.007259244361094647
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6659565379881746597194518 | 6659565379881746597194518655210618209226004736327807293102635137605899287056907210306549913904130949440669093525973845238896362045643492415435291508636424 | 11667238492886520839006860035865189218891540132924621286793446504997303016327224721587627347710327626269355191072563235886957587404846675929368851921275325 | [
[
3.24644328684,
0,
0
],
[
0.0164230571315,
3.20711279025,
0
],
[
1.79444106279,
1.5202961918,
1.69487273646
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1061692647363282004850211 | 10616926473632820048502115468062030255779530844491641643451898563536588192000139228695157796363972284629806270936715992699919330758209543434097774444089550 | 2025-04-16T20:37:32 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -59.296177 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.13449228,
-0.08737775,
-0.05792879
],
[
-0.13449228,
0.08737775,
0.05792879
]
] | [
[
0.07793881364196277,
0.017934456880047522,
0.011596705462310473
],
[
0.017934456880047522,
0.053430286697864926,
-0.030304507074729765
],
[
0.011596705462310473,
-0.030304507074729765,
0.09027178284342144
]
] | null | null | null | null | null | null | 0.170525 | 0.056842 | null | CO_9564807241267741835322142 | 956480724126774183532214226304205929370811531755316073598238104366086936017037812887818070016536931728802002852244985519988447971282474056766754995811961 | 2389594161256556721222044550427501347970245991065848375424550011677481040477647796491002472590897415368359004770102624738443352212510288718411985438511836 | [
[
0.397765380714,
3.41399097883,
3.99592604557
],
[
4.19605629869,
-0.243310781866,
4.21217725614
],
[
4.22203660738,
3.87078709255,
-0.089898393742
]
] | [
[
1.10198228,
0.8801834,
1.01477561
],
[
3.20001044,
0.75852801,
3.12086424
],
[
3.21300058,
2.81557696,
0.96982641
],
[
1.30086498,
2.5871789,
3.01273864
],
[
4.40792915,
3.52073365,
4.05910246
],
[
6.61189372,
5.28110047,
... | [
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": "11592293065546250457338442... |
PO_1020217957086071963400412 | 10202179570860719634004121940357312959461558276887937830957824106915571616639235804231494270101536130132663499672793361822701142334728334118081421233706012 | 2025-04-16T17:06:11 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.905494 | [
[
0,
0,
0
]
] | [
[
0.0032476229726776055,
-0.004981424473675331,
0.0017546808157742513
],
[
-0.004981424473675331,
0.022162938941330722,
-0.0011253623330847982
],
[
0.0017546808157742513,
-0.0011253623330847982,
-0.03195567988903193
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1215206048292582631593410 | 12152060482925826315934103131577925363750058373144230320000308219700468676609502776231920031392201902100019724243905571967218742003246248901187215786840309 | 4532875281694293204746196323890667486195126785979893799759987424126253694902453329308068990422228674981381974586186545900143516907582302609011383181520822 | [
[
0.042869299892,
2.08388315964,
2.14793657204
],
[
2.10473286894,
0.0434620170299,
2.12180774602
],
[
2.12657739789,
2.10281951047,
-0.0289481420591
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"fcc"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0092/MD_3899010675055765347650092.json | null | {"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1060397839119142458439638 | 10603978391191424584396387881998424735758610394683369284181075129890206786744884968627453365612797368618546048654650386462929212913452406841024994646841629 | 2025-04-16T17:54:22 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.150115 | [
[
0,
0,
0
]
] | [
[
0.07505209908766977,
-0.015756756304076604,
0.005311582280976122
],
[
-0.015756756304076604,
0.04848857141058716,
-0.0023907950535969878
],
[
0.005311582280976122,
-0.0023907950535969878,
0.046297060041358765
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2019540967039938900824584 | 2019540967039938900824584634756841319860340413358545332874662169758866458257478496605220489296659911376561639682485379793526507579345282980712330222790063 | 6336936468801728467826098828565901687962078275129124579773528943739686644771548309454089158022252968482176198825146576092404338317282077989606887261481290 | [
[
3.49606531984,
0,
0
],
[
-0.431550722731,
3.32185774329,
0
],
[
1.62617276968,
1.62420925765,
1.66337733592
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1060532156613660668219799 | 10605321566136606682197997406950461768144338962850461740026289077409697214391666295020805277519894382274631639775412873959000907037780254897233697223461469 | 2025-04-16T18:29:47 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.129684 | [
[
0,
0,
0
]
] | [
[
0.08153109447725947,
0.00202289877278346,
0.004614420073304446
],
[
0.00202289877278346,
0.046265257973259845,
0.002497626590010473
],
[
0.004614420073304446,
0.002497626590010473,
0.08748601509972123
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7891392275802260656360576 | 7891392275802260656360576089699019585434210246674655930321142426401679396857974300394632716520847823615148614884058685267627011441984592996939912252887493 | 4507575973999563939744555030869160562702529137013161443752180175159387566130885007384242511090070832736941066338614802443094536212440781887234687611499618 | [
[
3.48304558308,
0,
0
],
[
0.184228983537,
3.20672512995,
0
],
[
1.88359158911,
1.65049976587,
1.75934654166
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1019870853062531051729819 | 1019870853062531051729819507745232242132832570702456608172720091864513819860248578076754754124246334589969975821060392782322163174861147915250284709616477 | 2025-04-16T21:23:51 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.278914 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.04386136744695583,
0.0006257853453759762,
-0.0012247638646869774
],
[
0.0006257853453759762,
-0.03948511630900124,
0.009726961071391317
],
[
-0.0012247638646869774,
0.009726961071391317,
0.046374376691841045
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4153002946869137843104591 | 4153002946869137843104591468776276410410211535872552197355583387774322017232228561587249845809936573185089043315000515993893294850693355776472167946499089 | 4810806174692788769111938385628052832991542662529970865099134539145802906072335122061116528384279482500211723862229645372743878947608906470142969813798825 | [
[
3.15044613953,
-0.0659070624774,
-0.156821048452
],
[
-0.197138369149,
3.1660508007,
-0.181551888695
],
[
0.0804061438819,
0.297266533221,
3.59646414041
]
] | [
[
0,
0,
0
],
[
1.51685697,
1.69870514,
1.6290456
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4670338104291740501274169 | 4670338104291740501274169625900238381274362296469684555728407228961788738242281609993828146833790811623869121932633887405367065899151882469232779925188513 | 2025-04-16T21:13:40 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -15.525531 | [
[
0.12703504,
-0.26960409,
-1.3503719
],
[
-0.12703504,
0.26960409,
1.3503719
]
] | [
[
0.0433862464770985,
0.011663472895176703,
-0.007099110099555972
],
[
0.011663472895176703,
0.034038450525278194,
-0.0012241800339226208
],
[
-0.007099110099555972,
-0.0012241800339226208,
-0.03887562186421139
]
] | null | null | null | null | null | null | 1.38287 | 1.38287 | null | CO_8186765760405315672928363 | 818676576040531567292836322980450904447226665419048844325270854177477723577527923507394468122220369136389256028665381325852650518243736655039833730061030 | 3562275910378382093533996047925831995322082042997932691620383596042701878590042283918471809790851374160759108469253099791301775708569771981579691562688982 | [
[
0.0744369784371,
3.07898912177,
3.20729455302
],
[
3.04366758645,
-0.0585964900984,
2.90487300903
],
[
2.66712565295,
2.68160279872,
-0.305738818387
]
] | [
[
0,
0,
0
],
[
1.44630756,
1.42549886,
1.45160718
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"dia"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/2770/MD_9785073725370572482662770.json | null | {"configuration_type": "dia", "hash": "9785073725370572482662770224213369903455095161738817608588706339225102625029916768231407345282484549530115872080342714836850383542847346796892743549006929", "id": "MD_9785073725370572482662770"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4670857684542611510618393 | 4670857684542611510618393036513229298232195172176617448870920519003368142935353928485938707310323602001268014038856594573883757522675153613653068479053561 | 2025-04-17T18:16:17 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.173601 | [
[
0,
0,
0
]
] | [
[
-0.08201418578600175,
-0.0017217171653817124,
-0.004612015887680436
],
[
-0.0017217171653817124,
-0.07157497101813297,
0.006350328832587631
],
[
-0.004612015887680436,
0.006350328832587631,
-0.05891697540337361
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_9587941594256533257647885 | 9587941594256533257647885402788129202191684742891140615465270548889535740260221307613420221134715958962128479961965440775119161146921317111801739953849181 | 759078207578077067561758055716498605035624346660307927099729069830210397289407271092134585630228592842338048150295936235497970144320967745498544479821615 | [
[
3.20057572046,
0,
0
],
[
0.0110396845201,
3.24490254274,
0
],
[
1.54434898037,
1.69444151647,
1.64228243627
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4672781315334161050104281 | 4672781315334161050104281035232384639976494752617670103488402932015845461324381585867502183498967359416527816037257807411292079640446374509747520727014988 | 2025-04-16T15:45:08 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.406382 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.03389338688699854,
-0.0011546014003615858,
0.0022412449372812442
],
[
-0.0011546014003615858,
-0.04049125028903456,
0.002491434981747915
],
[
0.0022412449372812442,
0.002491434981747915,
-0.01623675117478219
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1121688655539915311197343 | 11216886555399153111973432079077530435332618474204591538953416794220167255435598516164621043824269496076501059938742092964215947923778596509610696859828827 | 7472853360282102149411892762675388219816688968662757320532708282052206502610082520114796733226068099801781692963949490739462714885308810173565275485149801 | [
[
3.26708194154,
0.040987219649,
0.101573093277
],
[
-0.141502120916,
3.22710120642,
-0.0313315322673
],
[
-0.029067987558,
0.121350010247,
3.338309776
]
] | [
[
0,
0,
0
],
[
1.54825591,
1.69471921,
1.70427568
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4675602357512087546356697 | 4675602357512087546356697906187458270327058752703264112290932106354532874670260485845476181771039330343947216164089011512974773239739439267605619390047831 | 2025-04-16T15:43:44 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.419721 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.01701387975965334,
-0.0023215631233855787,
-0.0019477107139678443
],
[
-0.0023215631233855787,
-0.01667443904322229,
-0.000570897969751652
],
[
-0.0019477107139678443,
-0.000570897969751652,
-0.0008233784545797672
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7209693872343994767048425 | 7209693872343994767048425331024661788827427465412707245999954922104425962688682536831100177573935837129080260331244677202292322264833778905289524232162649 | 6867333643064912975635800725106016902012182881169921139596726115853924281063290492780108391516968508148567513467649505981267442100795820021310085747612901 | [
[
3.26418809664,
-0.0987363498742,
0.00578561730185
],
[
-0.0814443966199,
3.27006968038,
0.0926738097605
],
[
-0.0619514234259,
-0.108497861096,
3.3540250282
]
] | [
[
0,
0,
0
],
[
1.56039615,
1.53141774,
1.72624223
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4685733327561669962060294 | 4685733327561669962060294237415063128787730760467800673896451490738614225738246330885048784518850244843931835355580772347343831815153402514426477886977700 | 2025-04-16T15:43:10 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.200166 | [
[
0,
0,
0
]
] | [
[
0.018922880084773993,
0.0014395261421631094,
0.004470715885509522
],
[
0.0014395261421631094,
0.014821693208922168,
0.003635892606580934
],
[
0.004470715885509522,
0.003635892606580934,
0.043294812924809106
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8265269756921400775691304 | 8265269756921400775691304766755766700151454160327599636964845277702886677260895789560441594261590083995578719104763093972656529346308541591498222295030503 | 8107519993300114561582285516497071568416525572957097128070723912002741689902692334547251222814584696036255038746175484351558902769341924671854174942672823 | [
[
3.30840038257,
0,
0
],
[
0.0135976561446,
3.28071819996,
0
],
[
1.72053475865,
1.70066612098,
1.71172406106
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4689407488820547002642153 | 46894074888205470026421534300575006663086999194016278803111801890924074893196089907551973670627879593735772557285329526974663057954644361011556723495563 | 2025-04-16T18:56:50 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.192261 | [
[
0,
0,
0
]
] | [
[
-0.005341790954186716,
0.002980524711197135,
-0.0038554126990777713
],
[
0.002980524711197135,
0.029171460058316143,
-0.0037062562409858496
],
[
-0.0038554126990777713,
-0.0037062562409858496,
-0.023977878937480792
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5630898199248431047893539 | 5630898199248431047893539704592301081147959469969948918796432821232429574711012959707168712760491723305845288150375542478991234323576521162485749897168071 | 6922951207215969556351651422743109120772857762959868935931261367415587525629090321902300898164472111387470211985944824792027529084831980906134501818280244 | [
[
3.30135106558,
0,
0
],
[
0.0336785822385,
3.46149088458,
0
],
[
1.55701422041,
1.68363478785,
1.58691145916
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4665015390409986770932624 | 4665015390409986770932624301035722533066007925588001575643135180474633804624645687462348942710623644829526830837189043788407410100855197026464690160593838 | 2025-04-16T20:35:24 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.191293 | [
[
0,
0,
0
]
] | [
[
-0.04659475628395279,
0.0032440565181903152,
-0.005637187656306214
],
[
0.0032440565181903152,
-0.0363632550641844,
-0.005491585519206393
],
[
-0.005637187656306214,
-0.005491585519206393,
-0.05707452272919006
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3670638451817525527385719 | 3670638451817525527385719282907850256824674946399018653615903666312313821803821411283045611546061145074476973953720484739956978719792213862514841150571145 | 10715875328351195582119541174987930310308713647837965599978999823042374174278843260681698536870803557941556219355745132179326374139778102046875096860533908 | [
[
3.27560158097,
0,
0
],
[
0.0582055058895,
3.31782225668,
0
],
[
1.57618510279,
1.58844459331,
1.59919865528
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4676315125222902046608830 | 467631512522290204660883011881337237093270194798401720448724097891936148827250622063231973480495648979179254953454281728454927805091284340742915575504646 | 2025-04-16T15:42:26 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.899518 | [
[
0,
0,
0
]
] | [
[
0.04974655537676499,
0.00037676175782556736,
-0.0035650459854737874
],
[
0.00037676175782556736,
0.041584426825985385,
0.011647026849457943
],
[
-0.0035650459854737874,
0.011647026849457943,
0.03619702802241742
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5110123647544039760703409 | 511012364754403976070340989830579766176321703931186808028597381711456817990060459264959103657903979961089553027056942752537851487329329027319097452558609 | 7599175237006545775071629601891074546079838109394410283622196795490117662656225293244921426105767148976809555461953388485682983186392605586146271804396794 | [
[
0.160341359932,
2.08369863551,
1.97363379725
],
[
2.24812935972,
-0.0925594817443,
2.10529602431
],
[
2.14301121566,
2.10702027592,
-0.225616051965
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"fcc"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0092/MD_3899010675055765347650092.json | null | {"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4681957057541029687480509 | 4681957057541029687480509310198674795104892747780874830414734467890716345870156320588577367474104824072959489699734427510518212143670980475226614459366026 | 2025-04-16T18:14:37 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.196297 | [
[
0,
0,
0
]
] | [
[
-0.033257993100302,
-0.007937832879914914,
-0.001153772902440495
],
[
-0.007937832879914914,
-0.026659936648377146,
0.0012597897346598025
],
[
-0.001153772902440495,
0.0012597897346598025,
-0.05435931914706193
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1291717228369556175987008 | 12917172283695561759870087006765765090133488156910725474601021962976532688227036302155989678995777888856627761539721924112324222497705645770924982044152985 | 13134220744155482354670427590936521008811585502062161229729565477915884248744355844213552023595319742062539900367378861380319953557754181785182769204718779 | [
[
3.29351208137,
0,
0
],
[
-0.179138957774,
3.31845097142,
0
],
[
1.53257329331,
1.67470353705,
1.60175562889
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4684639889609204881470077 | 4684639889609204881470077016143184284255404840023613433671590569140586005490723627710647841502060253759536127098512322920787490553953754730675183152997563 | 2025-04-16T16:57:33 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -121.749874 | [
[
1.14259841,
0.97916278,
-1.71324398
],
[
-0.14994852,
-0.27469343,
-0.13985399
],
[
-0.37657259,
-0.00576726,
0.22656646
],
[
0.67499912,
0.13200085,
0.06797715
],
[
-0.48719049,
0.34313287,
0.12298765
],
[
-0.5706614,
0.05185... | [] | null | null | null | null | null | null | 2.28024 | 0.759163 | null | CO_9868113940283832915059788 | 9868113940283832915059788544590551964302450917721800461432060817629541285682934460659486686017529739064662388951539328202038375316951566951343354333308904 | 374262084194913145432339445654340072960338388432354101097372126482501714146833109178860190638053981457252423620117359596993532255233563509205197141066949 | [
[
16.2034680718,
2.29151643376,
0.46775382912
],
[
0,
2.8643955422,
0
],
[
0,
0,
4.6775383328
]
] | [
[
0.01135637,
-0.02207835,
0.10670746
],
[
5.42985178,
1.01241616,
0.02303142
],
[
2.77392566,
1.87424392,
-0.00076352
],
[
4.01652872,
-0.05063519,
2.32797571
],
[
1.40610792,
0.93884839,
2.38719557
],
[
6.80220781,
1.94765303,... | [
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": "11592293065546250457338442... |
PO_1021403738234690215831605 | 10214037382346902158316054045709052187307696984786585442813703274760435475098893099107155471229176200512238346879014791086689651710667097173691662114397504 | 2025-04-16T16:04:57 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -60.287436 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0688819,
0.02242309,
-0.00214705
],
[
-0.0688819,
-0.02242309,
0.00214705
]
] | [
[
-0.0052522631779497436,
-0.00032097126703978696,
-0.004325119783948508
],
[
-0.00032097126703978696,
0.007706345935718961,
-0.010663564277654759
],
[
-0.004325119783948508,
-0.010663564277654759,
-0.000972450383914311
]
] | null | null | null | null | null | null | 0.072472 | 0.024157 | null | CO_1506188136727731855743215 | 1506188136727731855743215262572281376335856461136972118687851924612173628585307705535003301650270812569051031663583536610181952266154874451499568447701818 | 3208001198989420327553920248280388987651671317466164095055117448386705899458389284510327571676815377101683113212175707627360243387231158538390969129811463 | [
[
-0.0565779859602,
3.7802691214,
3.78782834946
],
[
3.76871360191,
-0.0790256081015,
3.81054582498
],
[
3.77680741806,
3.91008441474,
-0.069291962933
]
] | [
[
0.93611788,
0.95141599,
0.94113528
],
[
2.82047468,
0.91190318,
2.84640819
],
[
2.8245216,
2.9064582,
0.9064893
],
[
0.90782888,
2.84155056,
2.83504945
],
[
3.74447152,
3.80566396,
3.76454111
],
[
5.61670728,
5.70849594,
5... | [
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": "11592293065546250457338442... |
PO_1063036636856233497156548 | 10630366368562334971565481748337175216660974251334761498733910237960416717180213241651227665114451384179786987630627283916362499085810891820365726008786054 | 2025-04-16T16:55:31 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -9.977587 | [
[
0,
0,
0
]
] | [
[
0.07640320756841036,
0.000874244594393901,
0.0013177410421495275
],
[
0.000874244594393901,
-0.003024319252380002,
-0.0035912600679008887
],
[
0.0013177410421495275,
-0.0035912600679008887,
0.07144024336285112
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_9782515862368662310117991 | 9782515862368662310117991806431288041651962179714560705209754567115731481923496636276879121057965337591249720086021769096101635723077787185024888472067574 | 2762847660034473580558653829441899050785082176582108896041928358813762021117176301028489323070984229414301455634876421861440956439788310410863480320163522 | [
[
0.0341160344413,
2.2190647117,
2.08208846393
],
[
2.07281455971,
-0.103345868229,
1.95958825821
],
[
2.04330175937,
2.32830049941,
-0.0589424386904
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"fcc"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0092/MD_3899010675055765347650092.json | null | {"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1062376447206208916861150 | 10623764472062089168611500887190010920752355401007935053652836381307400512158252216911039850744734346740949615375231104307327113051593530061751700780624221 | 2025-04-16T20:27:55 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.392985 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.022619788710868647,
-0.005565187916404254,
0.0010225408352174071
],
[
-0.005565187916404254,
0.04488914630017446,
-0.0018451509350607776
],
[
0.0010225408352174071,
-0.0018451509350607776,
0.008758102532421869
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1014380736782006193771533 | 10143807367820061937715338560502128739150748008474312769962698652659271944256538189136986557797335559434001489977455921740287627594465401356026526814159087 | 3303226951718008324986373270034240380231497809158139197913411464248241364770642799616030425565036136948785253444023310482063407994207675189280435787761730 | [
[
3.32969264103,
-0.0677605767777,
0.139943639587
],
[
-0.0682920856872,
3.44347346276,
-0.0632937844166
],
[
-0.00897361887264,
0.0614293758679,
3.23948473492
]
] | [
[
0,
0,
0
],
[
1.62621347,
1.71857113,
1.6580673
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1062377451359231293713921 | 10623774513592312937139219786988724246380198646377269939639072588581375610972073470586202238806810737135198656797396538913495053123329952328948050125769051 | 2025-04-16T17:49:49 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.154812 | [
[
0,
0,
0
]
] | [
[
-0.10359879732075893,
0.00020016636482904308,
-0.0039542659453089156
],
[
0.00020016636482904308,
-0.04353536554863173,
-0.000028362222622695717
],
[
-0.0039542659453089156,
-0.000028362222622695717,
-0.08389065602692986
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2254882094363846724058643 | 2254882094363846724058643468102862760270355879560415519134142454939430780259177263332509876309590530498669204708216719422706975675475788126501353336145449 | 2201232561159430015721660317729801795236187916654416576148064183694725633348800303256630328864924612896393382821864185628338620331244464298690591553064618 | [
[
3.12220765828,
0,
0
],
[
0.00803375519854,
3.37572307356,
0
],
[
1.47656968211,
1.68785638552,
1.61244377956
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_1062636834099483898592364 | 10626368340994838985923641315671139167384397034502691486750590636082124850206921602361662129613656256491481845518768923565218778417224251989079579235726385 | 2025-04-16T21:21:56 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -20.067646 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.08859165287219031,
0.032036748005053406,
0.00019947403167093892
],
[
0.032036748005053406,
-0.1533280393687872,
-0.03237599036005271
],
[
0.00019947403167093892,
-0.03237599036005271,
-0.16918755370713595
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2174149168627646513886783 | 2174149168627646513886783211152684848328676805475592002074933899276433786925920613065479987626350430951964982565139394623779258653331468350524887522212389 | 10458213931951349895288358885334310174107064337389196534503579905107625328869829568711279763941472054078780600380509097886589524802110823552170857643894908 | [
[
3.38815611148,
0.2107702461,
-0.298723065741
],
[
0.111089847636,
3.14133496822,
-0.228969255158
],
[
0.22471152112,
-0.162053149918,
3.08188037574
]
] | [
[
0,
0,
0
],
[
1.86197874,
1.59502603,
1.27709403
]
] | [
true,
true,
true
] | Nb2 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"bcc_distorted"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/7781/MD_9319549970378023349687781.json | null | {"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4695626847473882651885843 | 4695626847473882651885843749093657899302297735415140894945641619046511551179501627233317146086919915990719665424947067039618666885916451565821599343843024 | 2025-04-16T21:26:02 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.202129 | [
[
0,
0,
0
]
] | [
[
-0.02814441122446114,
-0.00800925453750573,
-0.00579980125119906
],
[
-0.00800925453750573,
-0.0014325660231251,
-0.007144877082436774
],
[
-0.00579980125119906,
-0.007144877082436774,
-0.013359561843624856
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1318523838435714681955060 | 13185238384357146819550608930107660957131281526384799588317254498418948427074386227139121202922455823991856090082341303671329187367924730817920512932836557 | 3671562958836507375757351169220826078997521186515534813392353132605957985728340543929935917790414905986399616663292281086077795250226188127087868737549432 | [
[
3.21969237679,
0,
0
],
[
-0.199511931203,
3.35684346919,
0
],
[
1.43292456352,
1.60891171386,
1.65590680001
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4690012369484808896790102 | 4690012369484808896790102319014819827330553772458316381124961661566487789910216251224682990621541750573067685683162591679572321576690886713750123607011518 | 2025-04-16T17:57:27 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.15761 | [
[
0,
0,
0
]
] | [
[
-0.02069169894230371,
0.000900475566343538,
-0.006170356708272761
],
[
0.000900475566343538,
0.02173254976256788,
0.00013284621510317417
],
[
-0.006170356708272761,
0.00013284621510317417,
0.061951213612611786
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8606418666542543700150269 | 8606418666542543700150269847606139713264946379897310470897861096368018532231239762208745453822946233492234269141500513453072555809170473528181924236781824 | 5212482844381163428986612915336154009759138859374574695659702236072072799654682075721203416311891831101799931012293338723840264110544912870988760185424000 | [
[
3.09982669827,
0,
0
],
[
0.00803375519854,
3.37572307356,
0
],
[
1.47656968211,
1.68785638552,
1.77661953222
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4693939285115189133876700 | 4693939285115189133876700375511914377509113837260451402886493652554275071484445891132232706081255295206055789528875668546997581658676395076368894632400788 | 2025-04-16T21:09:01 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.215786 | [
[
0,
0,
0
]
] | [
[
-0.004648142822283479,
0.0005365250365288488,
-0.0006234425949264666
],
[
0.0005365250365288488,
-0.0029629839234738145,
0.0010757932163193544
],
[
-0.0006234425949264666,
0.0010757932163193544,
-0.004993686367740685
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5661719597680425064473721 | 5661719597680425064473721437954797224134719389799486098462683813470292487392153892650915472250297615961661939658572778848153395014990295894330138824993425 | 8593903440053791598410627243296611353115913834726749333663188342582036985967730589153245329732712179455244441832588210490840972024569478002543694085191304 | [
[
3.30135106558,
0,
0
],
[
0,
3.30648118911,
0
],
[
1.64238570077,
1.66471604215,
1.65059477586
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4697974749314784739854133 | 4697974749314784739854133709742815549884228697424010630104205841568502288097147591586426046613461242499132833244780931742886237821753118291172351672674267 | 2025-04-16T16:05:10 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.198848 | [
[
0,
0,
0
]
] | [
[
0.014697359238859556,
-0.0012480478831386997,
0.005284815388066381
],
[
-0.0012480478831386997,
0.006545087285528412,
0.004522921852638337
],
[
0.005284815388066381,
0.004522921852638337,
0.04156623239623558
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1716876232294116894486655 | 1716876232294116894486655135721687182158277953909281582896696091137834537908357789549903798621062897373144265235693081591246186986947679092252413943368867 | 2858710178120079878054534632731462086258040908804659560193604306210241318696984283726215587103693659575307180348814162319604764524741111281732565857274707 | [
[
3.31091530392,
0,
0
],
[
-0.133569270943,
3.25466597042,
0
],
[
1.6586073542,
1.7055140007,
1.71698698442
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4699768467710651835751683 | 4699768467710651835751683124392549601368449544968419887365642669143509009995507957124975414376302938630719455181754016924330770497516268471566635748745050 | 2025-04-16T16:49:28 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.15306 | [
[
0,
0,
0
]
] | [
[
0.029450311842929257,
-0.00012566972791041274,
0.0020162736729910347
],
[
-0.00012566972791041274,
0.03621642708845096,
0.0055372649399852035
],
[
0.0020162736729910347,
0.0055372649399852035,
0.08540560225608626
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1631994033152586314002577 | 1631994033152586314002577469771425142293552670274038084296420510469041858118374834324862642900384243574536017463110538425896553415097276910561151618137181 | 6402257848456895681760900424602187078765997717383327955048902366238099822410062904234056279390795447592155014125460059807401704506336591819316832452681348 | [
[
3.23033845442,
0,
0
],
[
0.0583630588359,
3.31214390503,
0
],
[
1.66254292386,
1.73368743038,
1.78845478895
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
PO_4721310236494982541634182 | 4721310236494982541634182845953003555375297113334419721540325393961689888389945839892187805976797492799046285722930778565529952120640124858263198723532227 | 2025-04-16T18:31:03 | DS_tbpx3pawtlgt_0 | 1 | VASP | DFT-PBE | -10.170995 | [
[
0,
0,
0
]
] | [
[
0.05632692274881765,
0.0009625986985321533,
0.003954916734984704
],
[
0.0009625986985321533,
0.018521404179027114,
0.00019724106936623229
],
[
0.003954916734984704,
0.00019724106936623229,
0.060330159319013886
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3728058912082395898743925 | 3728058912082395898743925735583297661810726183310348682109399618423512353841152900856787391256901956642760842744368146822857150066529520857449944963855809 | 11622964738536168790546192563792307653888870167689879023740236711629601786216010398661403627983175440425678540471239847186487011487316741133497470238751626 | [
[
3.44485916726,
0,
0
],
[
0.13759229264,
3.18100366283,
0
],
[
1.83702640261,
1.56064884367,
1.73457063133
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 3 | [
1,
1,
1
] | [
"slice_sample"
] | null | data/MD/3844/MD_1159229306554625045733844.json | data/MD/0237/MD_7940789923608474251760237.json | null | {"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"} | {"POTCAR": "PAW_PBE Nb_sv 25May2007", "input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "11592293065546250457338442... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.