23 Single-Element DNPs -- ColabFit
Collection
Datasets from "23 Single-Element DNPs" in ColabFit format • 24 items • Updated
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_1000020972523490575144397 | 10000209725234905751443979611252398033609680705033319409381208718539419735905052012265519484849967067252182980773808497661937757202349117708413654014432144 | 2025-04-16T20:04:36 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -156.076538 | [
[
-0.418183833360672,
-0.7882950305938721,
-0.4121703505516052
],
[
-1.0538526773452759,
-0.3886708915233612,
0.03839533030986786
],
[
1.59086012840271,
-1.2183727025985718,
-0.3563660979270935
],
[
-0.2529696226119995,
-1.589624047279358,
2.25496983528137... | [
[
11.853652000427246,
0.7611250281333923,
-10.348808288574219
],
[
0.7611250281333923,
15.335989952087402,
0.584388017654419
],
[
-10.348808288574219,
0.584388017654419,
13.940754890441895
]
] | true | null | null | null | null | null | 2.770521 | 1.69363 | null | CO_1890700536792849470954361 | 1890700536792849470954361024174585776186252777622377708508554489889895152677450146581104011300481188671773074840246500655307610016178789101962586415912617 | 8117163816428860248053098057189510583859640077504783339937345139338424534127616223806015332676069692569107768974087853073404361168017808154754978572569037 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
-1.992311954498291,
0,
6.641039848327637
]
] | [
[
-0.5424110293388367,
0.021901000291109085,
6.597751140594482
],
[
2.262079954147339,
0.06632799655199051,
3.2895309925079346
],
[
-0.8886330127716064,
3.657705068588257,
6.5652031898498535
],
[
2.2959980964660645,
3.423959970474243,
3.0390820503234863
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_11_2750_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5286/MD_1915011399110089493025286.json | null | {"materials-project-id": "mp-75", "temperature": 2750, "hash": "1915011399110089493025286222518012520045768105454188617260702570765856016908862441261551850173977611577745504777273832507778367521111236024752794061878920", "id": "MD_1915011399110089493025286"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1000732454900052330089500 | 10007324549000523300895004441879281740372952081722615453555405746810430738653364151862052613394428188623319012052499303404762241099932063452237758069743611 | 2025-04-16T17:32:52 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -112.975677 | [
[
3.1238832473754883,
-7.8979692459106445,
13.442651748657227
],
[
8.355998992919922,
-2.6364502906799316,
6.678402900695801
],
[
0.00811586994677782,
-7.892477035522461,
18.445430755615234
],
[
0.044512130320072174,
-7.090155124664307,
13.543718338012695
... | [
[
226.30064392089844,
-0.3862920105457306,
0.002391000045463443
],
[
-0.3862920105457306,
151.24375915527344,
-27.246009826660156
],
[
0.002391000045463443,
-27.246009826660156,
149.98936462402344
]
] | true | null | null | null | null | null | 20.06303 | 12.621822 | null | CO_9337835871928574961945797 | 9337835871928574961945797468122402691018731750871935197712781039643806733159677431226543171116306496320859862439541551719662941317319466654940393882679572 | 8187460686345151957915952605500102150387112741516219430792562942724358719008002627288297395981406169138965924292723672879219532056607753165591617264323271 | [
[
2.607145071029663,
-4.515707969665527,
-1.3547120094299316
],
[
2.607145071029663,
4.515707969665527,
1.3547120094299316
],
[
0,
0,
9.518495559692383
]
] | [
[
1.7858539819717407,
0.6799160242080688,
1.4774069786071777
],
[
1.5291459560394287,
0.7977489829063416,
6.61077880859375
],
[
2.8538029193878174,
3.0417449474334717,
1.6002670526504517
],
[
2.86371111869812,
3.2429559230804443,
6.68576192855835
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_8_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1001557242914874938160630 | 10015572429148749381606307719327098313958666932141256266699447373212632354275624657502507295652073273739789389651235546307056436172088031802236466013202039 | 2025-04-16T20:04:47 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | 225.601868 | [
[
4.0000000467443897e-7,
-0.000001950000068973168,
217.23182678222656
],
[
0.000002900000026784255,
0.000004380000063974876,
-219.4111328125
],
[
-0.000002320000021427404,
-0.0000018499999896448571,
217.23182678222656
],
[
0.000003000000106112566,
0.0000040700... | [
[
150.9372100830078,
-0.00003899999865097925,
-0.00002499999936844688
],
[
-0.00003899999865097925,
150.93716430664062,
0.000029999999242136255
],
[
-0.00002499999936844688,
0.000029999999242136255,
2389.6181640625
]
] | true | null | null | null | null | null | 219.411255 | 218.321344 | null | CO_1268732181340591471810356 | 12687321813405914718103567347832723040222202695933056430101458980806161365268325120414156609529552977676635477542106964989774027664708060384779185409330674 | 11550672095780296127909715473159821680078519255919758365532580174457964553582032665680246334937351925806423234255601197047977120758309837430714537179701898 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
4.648727893829346
]
] | [
[
0,
0,
0
],
[
0,
0,
3.3205199241638184
],
[
0,
3.3205199241638184,
0
],
[
0,
3.3205199241638184,
3.3205199241638184
],
[
3.3205199241638184,
0,
0
],
[
3.3205199241638184,
0,
3.3205199241638184
],
[
3.320519924163818... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_5_3",
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_5_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002423118056153191626351 | 10024231180561531916263516626634679792284198629077899334144422462169858862126321719681571527303264211982170133125638988520774081932429740546642417647512248 | 2025-04-16T18:09:14 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -303.789368 | [
[
0.27151042222976685,
-0.29864129424095154,
-0.06293348222970963
],
[
0.19337405264377594,
-0.2839614748954773,
0.2050742208957672
],
[
-0.08881980925798416,
0.09299252182245255,
-0.2123638242483139
],
[
-0.01411508023738861,
0.08549077808856964,
-0.42492... | [
[
-15.272928237915039,
0.03387400135397911,
0.16393500566482544
],
[
0.03387400135397911,
-15.499134063720703,
0.030274000018835068
],
[
0.16393500566482544,
0.030274000018835068,
-14.691985130310059
]
] | true | null | null | null | null | null | 0.860666 | 0.456209 | null | CO_9086060494229389245555940 | 9086060494229389245555940116208101047917028047879450713805578612361197491237095568386772148198173628044898022970333025742717759409674946576659295362691110 | 8437593275126871353274316009496455393733203590607278544571733869088341543620232220028199811428806948395569454698809650572891815235472654941536899917282613 | [
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
0,
0,
8.462052345275879
]
] | [
[
0.0070569999516010284,
0.06385499984025955,
4.277585983276367
],
[
0.026714999228715897,
4.289702892303467,
0.06502100080251694
],
[
0.02586200088262558,
4.257330894470215,
4.324487209320068
],
[
4.306878089904785,
0.07983499765396118,
0.0711449980735778... | [
true,
true,
true
] | Nb31 | 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
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_2_mp-8636_vacancies_Vac_0_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002662489454635874105387 | 10026624894546358741053879304569115026697149206018668011448484914954902863431670836633906022469212276206728876045469601962792064307656119518296604491178783 | 2025-04-16T18:46:38 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -153.790619 | [
[
0.38482874631881714,
-1.1072663068771362,
2.248227596282959
],
[
0.24678340554237366,
1.7483611106872559,
-1.0751041173934937
],
[
0.3180328905582428,
-1.093437910079956,
-1.3757275342941284
],
[
2.870182752609253,
0.4203873574733734,
-1.7062841653823853... | [
[
16.335710525512695,
0.961920976638794,
-0.6775360107421875
],
[
0.961920976638794,
22.016088485717773,
-0.5957639813423157
],
[
-0.6775360107421875,
-0.5957639813423157,
4.479345798492432
]
] | true | null | null | null | null | null | 3.365424 | 2.11114 | null | CO_6940708327519388326414557 | 6940708327519388326414557940887811104455213384392173099877740147490906580065559316318235574197500799490145264213924710419358122085748578785008704949453554 | 9752210101707693355934455564897020836839237582542755187488822623617569378725510304331662949019126475695863502017321130130337521237628539029922683068727241 | [
[
5.729979991912842,
0,
0
],
[
-2.864989995956421,
4.962307929992676,
0
],
[
-1.296002984046936,
-2.244741916656494,
10.459916114807129
]
] | [
[
-0.684827983379364,
2.044184923171997,
3.243587017059326
],
[
2.461751937866211,
1.8163559436798096,
4.140561103820801
],
[
1.0312249660491943,
2.868572950363159,
1.5301569700241089
],
[
0.06835699826478958,
-1.0369930267333984,
6.961816787719727
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_10_2750_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7143/MD_1070687034339762907547143.json | null | {"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002938763308085048990612 | 1002938763308085048990612759748509572938711568736480871294074727379705260905197103757629022284362478526707749532549077884176726389042241048830029730759552 | 2025-04-17T18:06:06 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -288.591827 | [
[
4.752951145172119,
4.737107276916504,
-4.749807357788086
],
[
5.4195876121521,
5.557187080383301,
1.1512606143951416
],
[
3.011451482772827,
-0.4885903000831604,
-2.492936611175537
],
[
3.994999885559082,
-0.2473960965871811,
0.8120483160018921
],
[
... | [
[
84.3636474609375,
0.10380899906158447,
0.0011439999798312783
],
[
0.10380899906158447,
82.90770721435547,
0.13960899412631989
],
[
0.0011439999798312783,
0.13960899412631989,
102.72714233398438
]
] | true | null | null | null | null | null | 8.319369 | 4.13165 | null | CO_6540647736105434657280039 | 6540647736105434657280039467871805423976567736049104745912319013241274349010773105450060472803208796425832872904543230644429322282875471073337942805813613 | 10142125604022604570259970238184972370728444689792120391097574156832465971329756992587026172556721693552857054160574925697689185470367264943718859045165454 | [
[
7.700467109680176,
0,
0
],
[
0,
7.700467109680176,
0
],
[
0,
0,
11.000667572021484
]
] | [
[
0.07789599895477295,
0.08493100106716156,
10.938567161560059
],
[
0.10221999883651733,
0.08321399986743927,
4.239683151245117
],
[
0.01860100030899048,
4.239230155944824,
10.98353099822998
],
[
0.03991299867630005,
4.234990119934082,
4.244332790374756
... | [
true,
true,
true
] | Nb32 | 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
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_2_mp-8636_elastic_B222_dist03_4_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1001806373474418593161457 | 10018063734744185931614577668318919678050238399105344322244458826124941529870157845964435972915050452500516367079763743972278633547269468177687508298781718 | 2025-04-16T21:44:51 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -313.941345 | [
[
-0.1810387372970581,
0.6661357879638672,
-0.6766761541366577
],
[
-0.8992506861686707,
2.500699758529663,
-0.8916885256767273
],
[
-0.39941608905792236,
-2.03737473487854,
-1.1896378993988037
],
[
0.49206483364105225,
-1.3438308238983154,
-1.171188354492... | [
[
-4.464591979980469,
-15.55843734741211,
2.745203971862793
],
[
-15.55843734741211,
-1.230754017829895,
1.7616469860076904
],
[
2.745203971862793,
1.7616469860076904,
13.628735542297363
]
] | true | null | null | null | null | null | 4.81856 | 1.94525 | null | CO_6606435002827248181223291 | 6606435002827248181223291969973389614155765649867203166337707646331558108025148918536216513271274747279473615919714913669806754689381752313674794813256061 | 4451451129066129323808771770460909884313776918124238210582485700712772164048125667964060160348623003344792659052188899690542053764827454806009219686000013 | [
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
2.5386159420013428,
0,
8.462052345275879
]
] | [
[
3.4198479652404785,
7.780028820037842,
6.606914043426514
],
[
7.893067836761475,
7.253127098083496,
3.2313549518585205
],
[
1.6619470119476318,
4.053095817565918,
0.7795799970626831
],
[
8.553339958190918,
4.769168853759766,
3.331743001937866
],
[
... | [
true,
true,
true
] | Nb32 | 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
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_10_2750_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2610/MD_9695700431225358294162610.json | null | {"materials-project-id": "mp-8636", "temperature": 2750, "hash": "9695700431225358294162610531726619815693770691002625532263050341003019413129442352998265800709286124634565530491049532059586090564251161341278648107844460", "id": "MD_9695700431225358294162610"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002238692568231645669543 | 10022386925682316456695431662304818434019185097071786608019178169749456123594925780103970490799359540509472594537266121801589256988213520024544472425550773 | 2025-04-16T21:51:46 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -151.306549 | [
[
-1.1678375005722046,
0.3824564218521118,
0.03843114152550697
],
[
-1.498395323753357,
0.4093717634677887,
-0.013687649741768837
],
[
0.028883950784802437,
0.04464767873287201,
-0.033459488302469254
],
[
0.013030510395765305,
0.06871861219406128,
0.021837... | [
[
-34.89796829223633,
0.549036979675293,
0.2967599928379059
],
[
0.549036979675293,
-49.17710876464844,
0.24076299369335175
],
[
0.2967599928379059,
0.24076299369335175,
-29.51479721069336
]
] | true | null | null | null | null | null | 1.777062 | 0.832652 | null | CO_1123854088644941260615940 | 11238540886449412606159405870768483323245122272161551158780334099804985910607766734923243288478567864035078015563327894162119186738332886993242634846573504 | 9118802911233342925569127419519567273916142643693111245432405809460567118163474107699589892354333343814771445921147055768479664256277271763472244718755037 | [
[
3.6644060611724854,
-4.88225793838501,
0
],
[
3.6644060611724854,
4.88225793838501,
0
],
[
0,
0,
10.291181564331055
]
] | [
[
1.4064420461654663,
0.8347730040550232,
1.2695410251617432
],
[
1.4343650341033936,
0.7980300188064575,
6.430934906005859
],
[
2.7879769802093506,
3.2908949851989746,
1.302238941192627
],
[
2.813218116760254,
3.2748889923095703,
6.443562984466553
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_0_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002431987411019169295158 | 10024319874110191692951586649826409852455634917423494350357043584079576037634771998328782986785387640745988492046890305554779776424731356496302242019098414 | 2025-04-16T18:52:56 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | 225.601868 | [
[
5.399999736255268e-7,
-8.600000001024455e-7,
217.23187255859375
],
[
0.0000016000000186977559,
-6.800000278417428e-7,
-219.4111785888672
],
[
9.000000034120603e-8,
-0.000001919999931487837,
217.2318572998047
],
[
0.0000023800000690243905,
0.00000232999991567... | [
[
150.93087768554688,
0.000015999999959603883,
-0.000022000000171829015
],
[
0.000015999999959603883,
150.93087768554688,
-0.000004999999873689376
],
[
-0.000022000000171829015,
-0.000004999999873689376,
2389.615234375
]
] | true | null | null | null | null | null | 219.41127 | 218.32137 | null | CO_1268732181340591471810356 | 12687321813405914718103567347832723040222202695933056430101458980806161365268325120414156609529552977676635477542106964989774027664708060384779185409330674 | 11550672095780296127909715473159821680078519255919758365532580174457964553582032665680246334937351925806423234255601197047977120758309837430714537179701898 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
4.648727893829346
]
] | [
[
0,
0,
0
],
[
0,
0,
3.3205199241638184
],
[
0,
3.3205199241638184,
0
],
[
0,
3.3205199241638184,
3.3205199241638184
],
[
3.3205199241638184,
0,
0
],
[
3.3205199241638184,
0,
3.3205199241638184
],
[
3.320519924163818... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_5_3",
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_5_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002416401918356425168918 | 10024164019183564251689184966211370065853123630355785704727449374859496185479145157730950926751172434309107070761802014567828532170269246922690048509773834 | 2025-04-16T15:09:29 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -151.486588 | [
[
0.6604933142662048,
3.016530990600586,
0.09155979752540588
],
[
-0.06351020187139511,
3.8699779510498047,
0.1366734355688095
],
[
-1.6954373121261597,
-1.7332289218902588,
-0.24305735528469086
],
[
-2.3596770763397217,
-1.719346284866333,
-0.058425500988... | [
[
47.506160736083984,
32.22442626953125,
0.14827799797058105
],
[
32.224422454833984,
46.41578674316406,
-0.23304499685764313
],
[
0.14827799797058105,
-0.23304499685764313,
10.715897560119629
]
] | true | null | null | null | null | null | 7.3709 | 3.454844 | null | CO_5070297099177922056159895 | 5070297099177922056159895903962249394066478053576697963939252867503275805208091919614962660272165623939821260730762698480450614595468702760085713902627113 | 11924713858589442500657131629888800510640372208927540961349656997686875107279146965345416458911158112135196340295090437662203408900258340387503489716233752 | [
[
2.8187739849090576,
-5.7278900146484375,
0
],
[
2.8187739849090576,
4.036625862121582,
0
],
[
0,
0,
10.291181564331055
]
] | [
[
1.4194480180740356,
0.8878219723701477,
1.253337025642395
],
[
1.4732320308685303,
0.8176969885826111,
6.430254936218262
],
[
2.735590934753418,
3.3069159984588623,
1.3170850276947021
],
[
2.7836999893188477,
3.275312900543213,
6.4545979499816895
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_7_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4910614395245193992541224 | 4910614395245193992541224778956655995150698102937563374113989618553821458877156527392426253517749342720272147594709157146763961380505858117248010401328892 | 2025-04-16T21:13:40 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -149.976608 | [
[
-0.5138181447982788,
0.18804889917373657,
-0.3435091972351074
],
[
-0.4058583676815033,
-0.06122627854347229,
-0.22554509341716766
],
[
0.34587302803993225,
-0.5449809432029724,
0.02866286039352417
],
[
0.27362680435180664,
-0.04633475840091705,
-0.16666... | [
[
-9.239041328430176,
-0.0029819998890161514,
-0.055045001208782196
],
[
-0.0029819998890161514,
-9.760087966918945,
-0.008217999711632729
],
[
-0.055045001208782196,
-0.008217999711632729,
-10.094639778137207
]
] | true | null | null | null | null | null | 0.646107 | 0.46181 | null | CO_1310298017148078543767112 | 13102980171480785437671120723019170827450061293002222221959001274516987826139984191705545608313194877433600860296646858580859221902824803431623270115847194 | 1004051004496852475847918371630060459435930054915381207370305179590026479756885074182672794859423550482518691825701319119268787891818989983637703798839703 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.08944500237703323,
0.023615999147295952,
3.4071900844573975
],
[
0.09702099859714508,
3.367008924484253,
0.0539419986307621
],
[
0.00406600022688508,
3.40818190574646,
3.3367950916290283
],
[
3.327086925506592,
0.08312200009822845,
0.08239799737930298
... | [
true,
true,
true
] | Nb15 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_vacancies_Vac_0_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4910857248377248530153527 | 4910857248377248530153527034674347882461316758710172404346787035260726441074229679736931332172613285872082708512912303806147599007372608032203928260465069 | 2025-04-16T20:12:06 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -144.26001 | [
[
7.513209819793701,
-0.10547132790088654,
-0.017956020310521126
],
[
6.860240459442139,
0.25587764382362366,
0.005572360008955002
],
[
0.20625713467597961,
-3.6611227989196777,
-0.03646131977438927
],
[
0.07982803881168365,
-3.7171454429626465,
0.02065083... | [
[
126.91854095458984,
0.2502720057964325,
-0.1366710066795349
],
[
0.2502720057964325,
91.5357666015625,
-0.26114100217819214
],
[
-0.1366710066795349,
-0.26114100217819214,
38.549320220947266
]
] | true | null | null | null | null | null | 7.67528 | 5.47492 | null | CO_1284021354761446679358834 | 12840213547614466793588340613393111598502179509041923137082551736366134582478712019992323412881184424671230464663588453887128852096213806195839060180773899 | 4476061424519864022409478971926268700078857811728221930150091067325686660741510597390508870225871169663644526548990036448217992596688196614787612541004951 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
10.459885597229004
]
] | [
[
1.4501190185546875,
0.8347129821777344,
1.3010660409927368
],
[
1.460368037223816,
0.8209819793701172,
6.537034034729004
],
[
2.853421926498413,
3.313275098800659,
1.3134839534759521
],
[
2.862931966781616,
3.307154893875122,
6.5418291091918945
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_3_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4908224708041956851667909 | 490822470804195685166790903781043574712660382988115404597716825481326994471748297267724412826824441747831626801070225743335576687827601015756069360095905 | 2025-04-16T20:11:56 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -313.770386 | [
[
-0.1987248957157135,
0.9578789472579956,
-1.0193829536437988
],
[
-0.5736002922058105,
2.448892831802368,
-1.1542809009552002
],
[
-0.7189581990242004,
-1.4491407871246338,
-1.1009494066238403
],
[
0.45200487971305847,
-1.1273062229156494,
-1.43832814693... | [
[
-4.11474609375,
-16.780532836914062,
2.3302910327911377
],
[
-16.780532836914062,
0.010835000313818455,
2.4339420795440674
],
[
2.3302910327911377,
2.4339420795440674,
14.356175422668457
]
] | true | null | null | null | null | null | 5.034215 | 2.057296 | null | CO_1289018943008182235994551 | 12890189430081822359945519314143327373442256211435499456756087872720245192381717036272765195222375038444905421291880480677888843033020484631271215228696755 | 513843380603829714196508950105136239175711216307169623105596444213756402983757297359030514728239226574898840151755799595000414185984448009035789091186730 | [
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
2.5386159420013428,
0,
8.462052345275879
]
] | [
[
3.4169530868530273,
7.742315769195557,
6.638388156890869
],
[
7.85302209854126,
7.2556657791137695,
3.241144895553589
],
[
1.707669973373413,
4.012302875518799,
0.7645599842071533
],
[
8.553142547607422,
4.748999118804932,
3.3270950317382812
],
[
... | [
true,
true,
true
] | Nb32 | 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
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_10_2750_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2610/MD_9695700431225358294162610.json | null | {"materials-project-id": "mp-8636", "temperature": 2750, "hash": "9695700431225358294162610531726619815693770691002625532263050341003019413129442352998265800709286124634565530491049532059586090564251161341278648107844460", "id": "MD_9695700431225358294162610"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4912342886429647514545761 | 4912342886429647514545761732461119834662038904853567545240329099221496466180772883153504648159056698157147621662551566635966296594151280105693731922948198 | 2025-04-16T16:33:06 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -299.262207 | [
[
-0.036544330418109894,
-0.00037568999687209725,
-0.010436099953949451
],
[
0.1587371677160263,
0.3402528762817383,
0.28641214966773987
],
[
0.050135549157857895,
0.19850167632102966,
-0.4615984559059143
],
[
0.3009271025657654,
-0.313535213470459,
0.9106... | [
[
-56.2434196472168,
-0.6987410187721252,
1.705543041229248
],
[
-0.6987410187721252,
-56.23509216308594,
-1.2752020359039307
],
[
1.705543041229248,
-1.2752020359039307,
-18.392009735107422
]
] | true | null | null | null | null | null | 1.20382 | 0.573981 | null | CO_4801467496787181100062505 | 4801467496787181100062505893695560774794555287258793588568561292119254210912863690352227053084933841543189248995907561089490080242878641981113498986271450 | 8123498102671497966355399549753563917900536065485865395339478792743878038687661089483922104751823126856249364597198858163947908659754137680207481193210626 | [
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
0,
0,
11.000667572021484
]
] | [
[
0.007931999862194061,
0.04752499982714653,
10.96399211883545
],
[
0.07444299757480621,
8.425294876098633,
4.238706111907959
],
[
8.398022651672363,
4.316388130187988,
0.03815599903464317
],
[
8.457745552062988,
4.277284145355225,
4.270381927490234
],
... | [
true,
true,
true
] | Nb32 | 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
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_2_mp-8636_elastic_B222_dist03_4_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4913170163778011500887539 | 4913170163778011500887539770302793862014691089824085251931884566477159666797471279310693187319141816930095981085071866754818424017459769955894433258447124 | 2025-04-16T19:57:46 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -163.829269 | [
[
0.6617556214332581,
2.0465402603149414,
2.5685367584228516
],
[
-2.455496072769165,
0.11075933277606964,
0.19474710524082184
],
[
-0.024274419993162155,
0.7010152339935303,
1.0923590660095215
],
[
0.283609539270401,
-0.18927377462387085,
-0.2572568356990... | [
[
49.18395233154297,
0.4352610111236572,
0.9872869849205017
],
[
0.4352610111236572,
28.327407836914062,
-1.0998929738998413
],
[
0.9872869849205017,
-1.0998929738998413,
27.581558227539062
]
] | true | null | null | null | null | null | 6.456758 | 2.226931 | null | CO_1697633643368504258917634 | 169763364336850425891763416463088534330315895673137111146541592068233378514946340467375660516501126616961424711533535317766510254486721376242781070449291 | 8300874469517758630006332680378605484466797146682841179149056454290784936238749361588422355039506858740030841329791385426434123174496540248346434243537385 | [
[
6.639999866485596,
0,
0
],
[
0,
6.639999866485596,
0
],
[
0,
0,
6.639999866485596
]
] | [
[
1.6639620065689087,
1.7143030166625977,
1.6588150262832642
],
[
3.358077049255371,
6.613925933837891,
0.0045540002174675465
],
[
4.926641941070557,
1.7366329431533813,
1.7086939811706543
],
[
6.631444931030273,
3.3540170192718506,
0.024174999445676804
... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_interstitials_BCC2_db100_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4919025151708013006131611 | 491902515170801300613161196538298120127502484903027651685870853204018416558932611145578854948072339328599863530137993510058327163401815800973715225921480 | 2025-04-16T21:23:51 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -137.266998 | [
[
-1.004327416419983,
-1.3714016675949097,
3.1684770584106445
],
[
-0.05681759864091873,
-1.807511568069458,
-1.120505928993225
],
[
-1.1881545782089233,
-0.9031864404678345,
2.915529489517212
],
[
-0.3535410761833191,
-1.4103626012802124,
-1.2705215215682... | [
[
139.8270263671875,
-43.102237701416016,
-0.5382159948348999
],
[
-43.102237701416016,
140.82542419433594,
0.23042799532413483
],
[
-0.5382159948348999,
0.23042799532413483,
93.07758331298828
]
] | true | null | null | null | null | null | 4.751031 | 3.056452 | null | CO_9876667301239869000774723 | 9876667301239869000774723042752078168679505279714177569973373009806355677772652496139447666791122185043725355413807841992230361370299060108317524798571383 | 6315341090179712079902694855232925699268130587853819673689887252738837913098039630772338628524283979489948661811638388374720725379393395118837604062911214 | [
[
2.607145071029663,
-3.7335638999938965,
0
],
[
2.607145071029663,
5.297851085662842,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.6540930271148682,
0.6612489819526672,
1.504573941230774
],
[
1.6201399564743042,
0.6082770228385925,
6.52705192565918
],
[
3.036562919616699,
3.149338960647583,
1.568930983543396
],
[
3.0153110027313232,
3.136759042739868,
6.540312767028809
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_6_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4923813910443053470026166 | 4923813910443053470026166558221817587194431907621147195019143867690041072950363626879496535727854311443475996290804603698359629548036712975019919042189089 | 2025-04-16T17:24:18 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -304.276764 | [
[
-0.19581560790538788,
0.20487257838249207,
1.0582524538040161
],
[
0.23251022398471832,
0.6524531841278076,
0.15981391072273254
],
[
0.1376916617155075,
-0.5742699503898621,
-0.40158581733703613
],
[
-0.6798854470252991,
-0.3692871928215027,
0.4473834633... | [
[
-17.44599151611328,
-0.5748469829559326,
-0.22237299382686615
],
[
-0.5748469829559326,
-14.048986434936523,
-1.1750750541687012
],
[
-0.22237299382686615,
-1.1750750541687012,
-11.380809783935547
]
] | true | null | null | null | null | null | 1.361393 | 0.714984 | null | CO_6605244579781536267296805 | 6605244579781536267296805282655687370782900436573630453079978862845457756318797641112433164123747916729043091297451755665973474421283842520219592336531731 | 11055762217936116616850298051442409514302121264922528977172473619812770844285095756195439761934180969867255749104224519430240062889586877039548127352675707 | [
[
8.450700759887695,
0,
0
],
[
0,
8.450700759887695,
0
],
[
0,
0,
8.450700759887695
]
] | [
[
0.05919500067830086,
0.1482899934053421,
4.109139919281006
],
[
0.0960410013794899,
4.163578987121582,
8.374403953552246
],
[
0.047276001423597336,
4.290974140167236,
4.347571849822998
],
[
4.297365188598633,
0.0355679988861084,
8.440617561340332
],
... | [
true,
true,
true
] | Nb31 | 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
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_vacancies_Vac_0_300_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3149/MD_1060721547105265684003149.json | null | {"materials-project-id": "mp-8636", "temperature": 300, "hash": "10607215471052656840031490997059533313798759316669415955773353131623765729171456524186559826380778016818841435680244426285634101727807798970869489461544384", "id": "MD_1060721547105265684003149"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4936772995706331333775326 | 4936772995706331333775326986909212660314936885780647796133892483481745148099804297337085073885213707496787770518702058481190182954233087642723986000780757 | 2025-04-16T18:29:47 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -71.667259 | [
[
-1.0043989419937134,
0.3218510150909424,
0.04021355137228966
],
[
0.9735216498374939,
0.2475951910018921,
0.10222829878330231
],
[
-0.5284343361854553,
0.467153936624527,
-0.3499053120613098
],
[
0.014130759984254837,
-0.2572626769542694,
-0.985085010528... | [
[
-7.539780139923096,
-1.1935590505599976,
2.8106839656829834
],
[
-1.1935590505599976,
-7.228978157043457,
-0.732204020023346
],
[
2.8106839656829834,
-0.732204020023346,
-7.192025184631348
]
] | true | null | null | null | null | null | 1.055473 | 0.94107 | null | CO_1282473898843905990187154 | 12824738988439059901871549154882935530887281547652659089651749675823233237931149426938734811638567477335436808170648053196830008993223432177252277196299745 | 6696535442764500798910768900950141337810324173066751204095575910199592229228729909074992914264382183044260165278048507239944923745979741837741241601975189 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
7.513999938964844
]
] | [
[
0.7875409722328186,
0.924930989742279,
0.9182559847831726
],
[
4.870188236236572,
5.378219127655029,
2.7570478916168213
],
[
5.258396148681641,
3.636207103729248,
0.912729024887085
],
[
0.7094740271568298,
2.6150760650634766,
3.0034310817718506
],
[
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_4_300_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4939531980017257097808974 | 4939531980017257097808974128852053351116353926979064555458021522731822633055788573846716236643396889863678582854333890029397539100727952860101747633866997 | 2025-04-16T17:23:25 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -109.111809 | [
[
-0.2082500457763672,
0.1507256031036377,
0.3118726909160614
],
[
-0.5456554889678955,
-0.3000873327255249,
-0.053672149777412415
],
[
0.09873625636100769,
0.10581222176551819,
0.42315778136253357
],
[
-0.04536784067749977,
-0.23757189512252808,
-0.725799... | [
[
-6.27315092086792,
-1.5650039911270142,
6.896284103393555
],
[
-1.5650039911270142,
-2.4450490474700928,
-4.54327917098999
],
[
6.896284103393555,
-4.54327917098999,
-2.4359800815582275
]
] | true | null | null | null | null | null | 1.093702 | 0.738322 | null | CO_1145524613826330410107371 | 11455246138263304101073715409088979462079140975101785451038003906361282182592109654330605456190394783853977262206430441107645514869647010168963722617891357 | 13172794573935370178824618637225947042766963513075541989872946509803770568043352984786738224321629085091809268960272392377291044853198299233456991237799448 | [
[
5.226203918457031,
0,
0
],
[
-1.4746259450912476,
6.583644866943359,
0
],
[
-2.2293169498443604,
-2.6504979133605957,
6.062460899353027
]
] | [
[
-0.9340459704399109,
2.996783971786499,
2.630228042602539
],
[
4.497602939605713,
0.40666401386260986,
0.4715859889984131
],
[
2.33868408203125,
4.317062854766846,
0.9922749996185303
],
[
-0.15835000574588776,
3.07197904586792,
0.010835000313818455
],
... | [
true,
true,
true
] | Nb11 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 11 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_1_mp-109412_vacancies_Vac_0_300_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3981/MD_3257272650165998432773981.json | null | {"materials-project-id": "mp-109412", "temperature": 300, "hash": "3257272650165998432773981517702744160868018306458997447864343794054285606502142825263687759063922085927234866479494563622835524006878538827244473283889659", "id": "MD_3257272650165998432773981"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4930667760538485077187916 | 4930667760538485077187916036898250139088195349254197828295712951177908039117508419550140559787220736319956771855661286529493297509900522439082382635210779 | 2025-04-16T19:01:02 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -72.637352 | [
[
-0.40230369567871094,
0.12979644536972046,
0.0797005221247673
],
[
-0.4055499732494354,
0.05561662092804909,
-0.1826397180557251
],
[
-0.37734130024909973,
0.01188965979963541,
-0.00025209999876096845
],
[
-0.5140381455421448,
-0.3110024631023407,
0.1294... | [
[
-26.307954788208008,
-1.1759190559387207,
-0.03258100152015686
],
[
-1.1759190559387207,
-21.787452697753906,
-0.00572500005364418
],
[
-0.03258100152015686,
-0.00572500005364418,
-19.51511573791504
]
] | true | null | null | null | null | null | 0.625915 | 0.482853 | null | CO_3715322536843417349810636 | 3715322536843417349810636346861827043830387289638244536375395921207883331328601987192687853813336121816753305922696783620942594462803680738291173586839772 | 7272077672835942564561044496499819331073743925869261316718479042140207523843579293468298101095173971714674687211813712502524770690145453639072372032771394 | [
[
5.78000020980835,
1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
5.778724193572998,
1.7516659498214722,
5.755742073059082
],
[
0.0396369993686676,
5.744072914123535,
2.8885180950164795
],
[
5.733589172363281,
4.664670944213867,
0.023305999115109444
],
[
5.770206928253174,
4.641016006469727,
2.9071850776672363
],
[... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_3_sc_elastic_B222_dist03_6_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4930280035308869404335557 | 493028003530886940433555724389294467774657448313348113221888930144480801451589025327879737169203691111968762881086118361907222292390394125282077471344209 | 2025-04-16T16:34:13 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -150.11879 | [
[
1.5592873096466064,
-0.26250699162483215,
-0.3023085296154022
],
[
-2.586876392364502,
0.4800422489643097,
0.5140747427940369
],
[
0.5338662266731262,
0.9877448678016663,
0.1108158677816391
],
[
0.40185070037841797,
0.9467934966087341,
-0.340269565582275... | [
[
-6.13444709777832,
0.417928010225296,
-1.3185529708862305
],
[
0.417928010225296,
-30.79256248474121,
0.3506520092487335
],
[
-1.3185529708862305,
0.3506520092487335,
-31.171180725097656
]
] | true | null | null | null | null | null | 3.858269 | 1.619023 | null | CO_1168336343672235003926096 | 11683363436722350039260966640007287907483785209852838209474206003138174250480387611069571567816896099712805259979294337632746408113705044494384594684909370 | 4557260124174564302561826252795930980292196898707776859281669357478406605882690092474362191658211258336336406476160950087837236666765086706026109424735992 | [
[
2.607145071029663,
-6.4510111808776855,
0
],
[
2.607145071029663,
6.4510111808776855,
0
],
[
0,
0,
10.459885597229004
]
] | [
[
1.5338139533996582,
0.9623569846153259,
1.1887680292129517
],
[
1.6756680011749268,
0.7201439738273621,
6.535021781921387
],
[
2.6683900356292725,
3.5946900844573975,
1.4129079580307007
],
[
2.835455894470215,
3.4903979301452637,
6.608213901519775
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_2_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4928797905085895941264328 | 4928797905085895941264328699828930177051339238287250716636148671637283770448026352513600541170170310890644818624814168774325537847778146459954368243039966 | 2025-04-16T17:13:47 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -143.313126 | [
[
-1.3869760036468506,
-0.6371309757232666,
0.25387662649154663
],
[
-0.9584537148475647,
0.11654529720544815,
-2.2700281143188477
],
[
0.5636645555496216,
0.4876980483531952,
-1.2381795644760132
],
[
0.0835840106010437,
0.06034236028790474,
-1.97964346408... | [
[
123.3323974609375,
5.508309841156006,
0.4470529854297638
],
[
5.508309841156006,
107.25092315673828,
-2.4344820976257324
],
[
0.4470529854297638,
-2.4344820976257324,
97.4037094116211
]
] | true | null | null | null | null | null | 3.256329 | 1.859465 | null | CO_2679518705505762829392428 | 267951870550576282939242851769277225333590676541187229818641004835453151683610050723701697518066497017065713952965715122833153996788920308569129692991057 | 9253672883641824396650778005795107392606186963359820645762596485234692967829521801823592768747960954088260746092092967267748021595359011397997904633341085 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.7113679647445679,
0.8903020024299622,
1.5776519775390625
],
[
1.6735260486602783,
0.8023390173912048,
6.505914211273193
],
[
2.8113040924072266,
3.349113941192627,
1.7009190320968628
],
[
2.8619840145111084,
3.2426340579986572,
6.546233177185059
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_5_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004139490746315529690317 | 10041394907463155296903177468763414759148642297911924844624251709606624331367623679440504516858627708936185596179793895173897437059459436008411228199924385 | 2025-04-16T21:43:25 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -73.62117 | [
[
0.03569452092051506,
-0.5564485788345337,
-0.14306870102882385
],
[
-0.10254564881324768,
-0.5419657230377197,
0.2971701920032501
],
[
0.41559767723083496,
-0.5415316224098206,
-0.3970402181148529
],
[
0.02434277907013893,
0.08896175771951675,
-0.1592592... | [
[
-12.311553955078125,
-0.309594988822937,
0.6208099722862244
],
[
-0.309594988822937,
-12.214357376098633,
-0.7190229892730713
],
[
0.6208099722862244,
-0.7190229892730713,
-14.566428184509277
]
] | true | null | null | null | null | null | 2.058892 | 1.187058 | null | CO_1014912228601740573868371 | 10149122286017405738683713240088985718331336307794152128867211844869606206698372005561713524536287226421628596827868864689496335287108773868377852515240079 | 9003322180162147182887088152261789349210808513037436786551613529472485340057709270254847234768902053821771809495777015774163244124932341665123970281298702 | [
[
6.034496784210205,
0,
0
],
[
-1.6608710289001465,
5.536235809326172,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
0.7475759983062744,
0.07615800201892853,
2.4809648990631104
],
[
2.9734809398651123,
0.46191900968551636,
5.041810035705566
],
[
3.617095947265625,
0.3127860128879547,
2.254020929336548
],
[
3.536518096923828,
3.182955026626587,
1.4225319623947144
],
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_7_2750_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7143/MD_1070687034339762907547143.json | null | {"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1005071863406159855560798 | 10050718634061598555607987921249782799856385658049340766993108267616865647745150920264879044438565843068896714683226682788265902488445426240891237511810411 | 2025-04-16T17:08:59 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -143.002899 | [
[
0.08583851903676987,
0.9123022556304932,
0.5961117148399353
],
[
0.46475470066070557,
0.6810236573219299,
0.42898762226104736
],
[
-0.24436956644058228,
-0.39400726556777954,
-1.2529336214065552
],
[
0.9228876829147339,
0.6890876293182373,
-3.41124892234... | [
[
-9.400497436523438,
4.801770210266113,
1.535660982131958
],
[
4.801770210266113,
-8.23951244354248,
-2.200424909591675
],
[
1.535660982131958,
-2.200424909591675,
4.182373046875
]
] | true | null | null | null | null | null | 5.407107 | 2.025412 | null | CO_2921027961214122133057105 | 2921027961214122133057105799375853935687830102883664925853945631044932041124619043265439131826746151472429723383562799241495178076258584898854303142748641 | 13168377662987361200241580732250234198896351215085498860367028753631783946282405590464930067864028091723595043084715228660729456227279102674676812469067517 | [
[
5.776946067810059,
0,
0
],
[
-2.8884730339050293,
5.002982139587402,
0
],
[
0,
0,
10.545649528503418
]
] | [
[
-1.1247400045394897,
2.7308640480041504,
6.325407028198242
],
[
4.351860046386719,
0.34750598669052124,
2.7072129249572754
],
[
-0.42744699120521545,
0.7495080232620239,
8.453641891479492
],
[
1.6473309993743896,
1.7737599611282349,
2.1351380348205566
... | [
true,
true,
true
] | Nb15 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_vacancies_Vac_0_2750_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7143/MD_1070687034339762907547143.json | null | {"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1005516756808463330485389 | 10055167568084633304853892709609486056010301918598669540005054571399040830457390842718437672052994361613010226472767348237298780011906967913104595083838090 | 2025-04-16T18:26:36 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -141.114441 | [
[
4.361979961395264,
4.14708948135376,
4.467174053192139
],
[
4.378932476043701,
4.551945686340332,
-1.0842406749725342
],
[
4.688706398010254,
-1.2325775623321533,
4.338517665863037
],
[
3.689445734024048,
-1.5773582458496094,
-1.3776270151138306
],
[... | [
[
120.54975128173828,
-0.9460790157318115,
-0.8945500254631042
],
[
-0.9460790157318115,
121.32232666015625,
-0.8094990253448486
],
[
-0.8945500254631042,
-0.8094990253448486,
120.60425567626953
]
] | true | null | null | null | null | null | 7.700487 | 5.360991 | null | CO_1195482765103062891322025 | 11954827651030628913220253328535685446418673466491772666570525524164308074064072679328253906020123315897672946912523117978622922572338023287263979480586662 | 4655958527241502538638779739679097963080618370742185702513006166399555254732813496172096675144849105649588797005104020763862188026843941917064552487263597 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.043345928192139
]
] | [
[
0.11956000328063965,
0.12376199662685394,
0.11312200129032135
],
[
0.0884850025177002,
0.0715240016579628,
3.2919180393218994
],
[
0.0674939975142479,
3.305572986602783,
0.08226999640464783
],
[
0.0515579991042614,
3.2999770641326904,
3.2995150089263916
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_0_mp-75_elastic_B222_dist03_11_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004498924349887515462125 | 10044989243498875154621256643282738700045160594908818606885460669114340709687518339704134564024938530666981367843246165248508091051560797307357341518979297 | 2025-04-17T17:35:57 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -161.70192 | [
[
-0.1289883553981781,
-0.1747717708349228,
0.4214964807033539
],
[
-0.022907119244337082,
-0.6408578157424927,
0.22111263871192932
],
[
0.5283002853393555,
0.12702444195747375,
0.35729050636291504
],
[
-0.08002296090126038,
0.6035811305046082,
-0.14591011... | [
[
10.46010684967041,
-12.110687255859375,
0.06578399986028671
],
[
-12.110687255859375,
-10.063823699951172,
-0.06642500311136246
],
[
0.06578399986028671,
-0.06642500311136246,
2.2352449893951416
]
] | true | null | null | null | null | null | 1.519889 | 0.837796 | null | CO_4921181558700686699216256 | 4921181558700686699216256517049191013885516998445827919182472763557443934892363726962231560348316850858455523134278247830137811518692865355771114493026148 | 4193542731079797687496691925351168905630407570364585237022343563993956514276989127117309765581058377533136966341226810704212676624260019459682886308018255 | [
[
6.933448791503906,
0,
0
],
[
-1.9082889556884766,
6.360962867736816,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.12278299778699875,
5.905821800231934,
6.607112884521484
],
[
0.17231500148773193,
5.931107044219971,
3.258105993270874
],
[
1.0273489952087402,
2.6921989917755127,
6.5963850021362305
],
[
1.1284769773483276,
2.6452829837799072,
3.2879788875579834
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_7_300_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7801/MD_6181352226882142026027801.json | null | {"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1005832989158257456992407 | 10058329891582574569924078327618756815539997462332989448779294978710384052574714209314386808371566199781818487502392249477267127823258025956493856231807600 | 2025-04-16T16:33:01 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -142.982224 | [
[
-0.5164377689361572,
-0.7432913184165955,
1.320831060409546
],
[
-0.5177503228187561,
0.3553929626941681,
-2.003354549407959
],
[
0.9090984463691711,
0.21540726721286774,
-0.3439409136772156
],
[
0.218130961060524,
-0.5467793941497803,
-1.730194211006164... | [
[
126.59266662597656,
4.9596991539001465,
0.45010900497436523
],
[
4.9596991539001465,
105.93545532226562,
-1.722267985343933
],
[
0.45010900497436523,
-1.722267985343933,
97.29600524902344
]
] | true | null | null | null | null | null | 3.070051 | 1.930711 | null | CO_8117375365065188172203709 | 8117375365065188172203709350866464893522238209112437128913630096124078058454787367573438130451772435860826792608782108985054083954534119922017462334305144 | 5625421642407022811783209094646796132094641292519519450543627369158299362670234806190225984201679211647481413035150841247663595984699147889574421277216225 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.687095046043396,
0.8925250172615051,
1.54270601272583
],
[
1.6594280004501343,
0.7987939715385437,
6.515974998474121
],
[
2.8048629760742188,
3.350620985031128,
1.6692819595336914
],
[
2.8596689701080322,
3.2565670013427734,
6.553695201873779
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_11_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1005939577632448185595286 | 10059395776324481855952862220841058431741383221729239171783514514260180763873333503273370173427340371551051910610635400392502220813076587510572087204542262 | 2025-04-16T19:57:46 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -142.692093 | [
[
-0.021832449361681938,
-0.7846589088439941,
1.8947309255599976
],
[
-0.2692376971244812,
0.46697258949279785,
-1.8544745445251465
],
[
1.0641413927078247,
0.07715363800525665,
0.1943775862455368
],
[
0.2761099934577942,
-0.8532969951629639,
-1.5857501029... | [
[
128.564453125,
4.700387954711914,
0.43065500259399414
],
[
4.700387954711914,
105.69255065917969,
-1.2806459665298462
],
[
0.43065500259399414,
-1.2806459665298462,
97.42584991455078
]
] | true | null | null | null | null | null | 3.11659 | 2.175556 | null | CO_9322840676140656126269143 | 9322840676140656126269143348369100470516568734636326889129689497980033782656138497365221897950422585759345422057327504033742658329240390288122425728920652 | 10769314217797426377938728442697676847897588925209044406345910945612806175490899381721472065090056745548835812521459095441853965644645954562912247729951168 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.6739870309829712,
0.8932080268859863,
1.525202989578247
],
[
1.6516870260238647,
0.7971370220184326,
6.519908905029297
],
[
2.8020501136779785,
3.3515748977661133,
1.6524300575256348
],
[
2.8585898876190186,
3.263556957244873,
6.556427001953125
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_11_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006229089715965821136184 | 10062290897159658211361844226859927311914514238331779959410407488007756148612760623646325820819359113687175013489254519024539929740707219500244962051274293 | 2025-04-16T17:11:08 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -68.944199 | [
[
0.18252500891685486,
0.641502857208252,
0.2065785676240921
],
[
0.9164856672286987,
-1.1213246583938599,
-0.6307973265647888
],
[
1.2787117958068848,
-2.5849783420562744,
-0.7104895114898682
],
[
0.5014222860336304,
-0.07838437706232071,
-0.0487210601568... | [
[
-6.598825931549072,
-0.18431499600410461,
2.622307062149048
],
[
-0.18431499600410461,
-3.858778953552246,
-1.9143060445785522
],
[
2.622307062149048,
-1.9143060445785522,
-2.2708098888397217
]
] | true | null | null | null | null | null | 3.350819 | 1.848282 | null | CO_9152716703308895476605396 | 9152716703308895476605396527452798673457211894231919957321771384007859370180587089478982246274708972653530636687991161101429913866746638191874511773509434 | 9911962382131380372273581326047001864360471275832433764824443568112847261286351572859892140292159902355736932545731866261936914490321980583914643687010890 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
7.513999938964844
]
] | [
[
0.7251380085945129,
1.5921469926834106,
0.1223749965429306
],
[
3.7145440578460693,
4.336305141448975,
3.285712957382202
],
[
5.126112937927246,
5.089809894561768,
1.0254149436950684
],
[
1.0921180248260498,
2.815912961959839,
2.397394895553589
],
[
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_4_2750_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7143/MD_1070687034339762907547143.json | null | {"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4942135975857051197982697 | 494213597585705119798269778455609323939482567614980122339619129489643901117481974327028584165665192566846515432048814948495533678966852892753048865705181 | 2025-04-16T18:33:37 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -293.11853 | [
[
-1.9757403135299683,
-2.416257381439209,
2.702288866043091
],
[
-0.11561813950538635,
1.1103953123092651,
-1.222485899925232
],
[
0.9623817801475525,
-0.2434682548046112,
-2.9290878772735596
],
[
0.03049474023282528,
0.23163802921772003,
0.96859431266784... | [
[
-21.656476974487305,
-3.334861993789673,
-3.962435007095337
],
[
-3.334861993789673,
-19.316118240356445,
-9.303027153015137
],
[
-3.9624340534210205,
-9.303027153015137,
-11.947900772094727
]
] | true | null | null | null | null | null | 4.128464 | 1.792344 | null | CO_7123767633639321817853870 | 7123767633639321817853870516268717847896834580000681679510285811325045701709060922375002668214698481875617427671992592935932286198848838656751050571952856 | 13145996617694471942014389892727767275248993913941356651361512118960593667154585909482325964290715988958646761568037838897959536295924916417188345070017773 | [
[
8.462052345275879,
0,
0
],
[
0,
11.000667572021484,
0
],
[
0,
0,
8.462052345275879
]
] | [
[
0.4237709939479828,
10.113839149475098,
0.14777100086212158
],
[
2.663909912109375,
7.179067134857178,
6.69851016998291
],
[
0.8402479887008667,
2.7223739624023438,
5.858881950378418
],
[
3.8348190784454346,
0.0026950000319629908,
3.78924298286438
],
... | [
true,
true,
true
] | Nb32 | 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
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_2_2750_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2610/MD_9695700431225358294162610.json | null | {"materials-project-id": "mp-8636", "temperature": 2750, "hash": "9695700431225358294162610531726619815693770691002625532263050341003019413129442352998265800709286124634565530491049532059586090564251161341278648107844460", "id": "MD_9695700431225358294162610"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4962850972424225446862971 | 4962850972424225446862971387312699378595001955568645825853098758325858438405387852743580292465464419364841751290770985754316738646735187069292108688533558 | 2025-04-16T17:59:02 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | 225.601868 | [
[
0.0000013400000398178236,
217.23194885253906,
3.199999980552093e-7
],
[
-0.0000014800000371906208,
217.23194885253906,
0.000003220000053261174
],
[
-5.6999999742402e-7,
-219.41110229492188,
-7.200000027296483e-7
],
[
0.000003370000058566802,
-219.41110229492... | [
[
150.93223571777344,
-0.000004999999873689376,
-0.000007000000096013537
],
[
-0.000004999999873689376,
2389.619140625,
0.000014999999621068127
],
[
-0.000007000000096013537,
0.000014999999621068127,
150.9322052001953
]
] | true | null | null | null | null | null | 219.411209 | 218.321372 | null | CO_7351474746283419493318138 | 735147474628341949331813857120806098547053973920389617994723146043907833274638065637849996593636058245926595554250546069796185918275007269914337608251365 | 9450063800293401636897888888857213919106934882930807111301834882803410064000738610277106166741045645564343251957098002954727836970108066145872362300714448 | [
[
6.641039848327637,
0,
0
],
[
0,
4.648727893829346,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0,
0,
0
],
[
0,
0,
3.3205199241638184
],
[
0,
3.3205199241638184,
0
],
[
0,
3.3205199241638184,
3.3205199241638184
],
[
3.3205199241638184,
0,
0
],
[
3.3205199241638184,
0,
3.3205199241638184
],
[
3.320519924163818... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_3_7",
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_3_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4959116518538470695112911 | 4959116518538470695112911489023803254949313010487553354196596283650217294016728663243696805870790403099603389811122039278928899843300635036498730984226292 | 2025-04-16T18:56:42 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -145.433014 | [
[
-0.8456366658210754,
-2.4852545261383057,
-0.5462249517440796
],
[
-0.3720032870769501,
0.6959220170974731,
0.0492415614426136
],
[
-0.5526372790336609,
0.5265911817550659,
-0.5281882882118225
],
[
1.918905258178711,
0.6480759978294373,
-4.21403455734252... | [
[
-18.226226806640625,
3.2482481002807617,
-3.1609249114990234
],
[
3.2482481002807617,
-7.425302028656006,
1.9447540044784546
],
[
-3.1609249114990234,
1.9447540044784546,
-11.036622047424316
]
] | true | null | null | null | null | null | 5.116811 | 1.925608 | null | CO_1006417106489379588784405 | 10064171064893795887844051721514042588184276319395876440891007006404354496547393241115254691797062429517200430270248842804353632048420140545975268590301667 | 1747058555946125761228964938412565362924606336033995957498137345061357115091585448651843245963148650140266803256576713405123940565653311329000945526371094 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
8.633352279663086
]
] | [
[
0.1628189980983734,
1.378970980644226,
0.8315070271492004
],
[
6.4888482093811035,
5.616680145263672,
2.544482946395874
],
[
2.38417911529541,
5.924663066864014,
4.819528102874756
],
[
2.3524670600891113,
2.368741035461426,
0.9697840213775635
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_4_2750_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5286/MD_1915011399110089493025286.json | null | {"materials-project-id": "mp-75", "temperature": 2750, "hash": "1915011399110089493025286222518012520045768105454188617260702570765856016908862441261551850173977611577745504777273832507778367521111236024752794061878920", "id": "MD_1915011399110089493025286"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4963777034235089748121402 | 4963777034235089748121402575381786382051453050115277390877220243119445377526043709759882311259756267949259795954064032060314882111156784240088389540754262 | 2025-04-17T18:06:06 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -161.609207 | [
[
-0.2821156978607178,
0.013495519757270813,
-0.8745454549789429
],
[
-0.003579840064048767,
-0.16898788511753082,
-0.4275069534778595
],
[
0.7516688108444214,
0.00994550995528698,
-0.8796682953834534
],
[
-0.417896032333374,
-0.6797258257865906,
0.3429981... | [
[
-1.884363055229187,
-0.4402190148830414,
-15.534509658813477
],
[
-0.4402190148830414,
2.6483120918273926,
0.06592299789190292
],
[
-15.534509658813477,
0.06592299789190292,
2.011151075363159
]
] | true | null | null | null | null | null | 1.337011 | 0.971918 | null | CO_1191037407996648133407745 | 11910374079966481334077459949597627229980481196153040347824451284698407157562191157754688145629594797449901436003543027903021414362450132848734255309121379 | 6936210686573595724856882992236345387856094883140916515761520695342137047366813325005137935494406493726143484693311227249603423603548500605966344642082340 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
-1.992311954498291,
0,
6.641039848327637
]
] | [
[
1.545403003692627,
0.033018000423908234,
0.1421869993209839
],
[
2.1703810691833496,
6.633398056030273,
3.3448469638824463
],
[
1.4339599609375,
3.2619199752807617,
0.03837500140070915
],
[
2.165355920791626,
3.3945701122283936,
3.2980709075927734
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_11_300_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7801/MD_6181352226882142026027801.json | null | {"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4968269199729122253386705 | 496826919972912225338670539510823627603285686669017713417893096886351037978802658620050687644676753571510745395290383145701238718101096720224166537598352 | 2025-04-16T18:29:07 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -316.99231 | [
[
0.23923949897289276,
-0.3514178991317749,
0.5583208799362183
],
[
-0.3697015345096588,
0.17379538714885712,
0.0710911974310875
],
[
-0.405283123254776,
0.10077313333749771,
-0.3630374073982239
],
[
0.6127669215202332,
-0.18017804622650146,
0.242530450224... | [
[
-7.498941898345947,
-0.662917971611023,
-0.08636999875307083
],
[
-0.662917971611023,
-4.760603904724121,
-0.42945799231529236
],
[
-0.08636999875307083,
-0.42945799231529236,
-11.616647720336914
]
] | true | null | null | null | null | null | 1.558889 | 0.693467 | null | CO_2153536018995541872043745 | 2153536018995541872043745264519340196303570255210250180543018525594670686750148933347346735806947771420837634967690000731358946478473178508635001812654633 | 3206767454449455090361374726644592279232702249892020854627076037672399826128563196175759640663856565838239908027067887846330828255268893064060569995040675 | [
[
8.462052345275879,
0,
0
],
[
0,
8.83464241027832,
0
],
[
0,
2.4315528869628906,
8.105175971984863
]
] | [
[
0.06073400005698204,
0.1792130023241043,
0.5473210215568542
],
[
0.08706899732351303,
10.161225318908691,
4.702998161315918
],
[
0.01665700040757656,
6.518506050109863,
6.696354866027832
],
[
8.303760528564453,
5.220279216766357,
2.608717918395996
],
... | [
true,
true,
true
] | Nb32 | 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
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_8_300_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3149/MD_1060721547105265684003149.json | null | {"materials-project-id": "mp-8636", "temperature": 300, "hash": "10607215471052656840031490997059533313798759316669415955773353131623765729171456524186559826380778016818841435680244426285634101727807798970869489461544384", "id": "MD_1060721547105265684003149"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4948406409309877003542857 | 4948406409309877003542857946410486601885341545267135930153078288347136643950558062996379542463650675446161553550797841724915256057383181683929694400282832 | 2025-04-16T21:17:22 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -142.040146 | [
[
1.9660701751708984,
0.052226461470127106,
3.4203433990478516
],
[
2.3869197368621826,
4.158506393432617,
-0.587033212184906
],
[
5.411571025848389,
-1.9172621965408325,
2.115591526031494
],
[
2.91542649269104,
-2.560685873031616,
-0.6123687624931335
],... | [
[
119.03932189941406,
-1.6419119834899902,
-0.6771069765090942
],
[
-1.6419119834899902,
122.61981964111328,
0.6111119985580444
],
[
-0.6771069765090942,
0.6111119985580444,
117.59506225585938
]
] | true | null | null | null | null | null | 7.311702 | 5.169348 | null | CO_1529069806904910161016151 | 1529069806904910161016151776773877483638603196519117958024672867698244189358631527092518740607332755819513644558569228000434311899967449029860475825739925 | 11827597755106617569309009239743658154133981742164465019128386018203397464911215837634819979515023766467027685193809413245775762110478967443146819768036406 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.043345928192139
]
] | [
[
0.19461199641227722,
0.23885400593280792,
0.14162400364875793
],
[
0.19966499507427216,
0.05101599916815758,
3.272718906402588
],
[
0.012821000069379807,
3.392798900604248,
0.14863799512386322
],
[
0.045921001583337784,
3.341336965560913,
3.3315110206604... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_11_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4951871732369581551291154 | 4951871732369581551291154603033147087859210725839215812710545714840198874884261065363299654843093571208618945273007049215353359912574377068309767414849775 | 2025-04-17T18:06:06 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -161.740692 | [
[
-0.10063246637582779,
-0.24244606494903564,
0.4430892765522003
],
[
-0.1556483954191208,
-0.5606537461280823,
0.24436235427856445
],
[
0.663978099822998,
0.01896236091852188,
0.3091500401496887
],
[
-0.05341656133532524,
0.5242685079574585,
-0.1619887202... | [
[
10.336809158325195,
-12.085351943969727,
0.052397001534700394
],
[
-12.08535099029541,
-10.052899360656738,
-0.025092000141739845
],
[
0.052397001534700394,
-0.025092000141739845,
2.1241159439086914
]
] | true | null | null | null | null | null | 1.459938 | 0.816461 | null | CO_1103685175687298802163580 | 11036851756872988021635803438814072121605286286581987649255295489520942007700417822738788236681314867506110512001766078036988276203880022501646655884300493 | 1653629200068458058436765153692116124986971513682842649973046292799088751313624427521859930050867422813027411459852419928669441597058626273378027134520939 | [
[
6.933448791503906,
0,
0
],
[
-1.9082889556884766,
6.360962867736816,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.12246300280094147,
5.911419868469238,
6.603233814239502
],
[
0.1808999925851822,
5.924156188964844,
3.258368968963623
],
[
1.019454002380371,
2.70346999168396,
6.6022257804870605
],
[
1.1265490055084229,
2.6530699729919434,
3.291059970855713
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_7_300_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7801/MD_6181352226882142026027801.json | null | {"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4980742202446813755905278 | 4980742202446813755905278375905937861647173729515747945500283010360942695291238035982669157773359546907586722368629497217823680510157252252818650251004397 | 2025-04-16T18:45:06 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -156.680389 | [
[
2.6225814819335938,
1.7211036682128906,
0.3838803470134735
],
[
2.0008912086486816,
1.6870055198669434,
-0.3054477572441101
],
[
3.3189642429351807,
1.7725179195404053,
-0.5114738345146179
],
[
2.2458369731903076,
1.2985117435455322,
0.25868383049964905
... | [
[
12.198385238647461,
10.431031227111816,
-0.18092399835586548
],
[
10.431031227111816,
-5.5659098625183105,
0.10918799787759781
],
[
-0.18092399835586548,
0.10918799787759781,
19.760122299194336
]
] | true | null | null | null | null | null | 3.805046 | 1.8902 | null | CO_7399869408845084720975519 | 7399869408845084720975519942540694214099670436502817790520032592598331581232643699965219919680344383784909152129331536132817571021447816721979033894110315 | 9725453123302268207094939254450414374706595931763872446599206965108780188378661218346187800989300029444533721782205332478236247916501750063762616109390328 | [
[
6.641039848327637,
1.992311954498291,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.026938000693917274,
0.05358000099658966,
6.609033107757568
],
[
0.07995899766683578,
6.622769832611084,
3.3177249431610107
],
[
6.609199047088623,
5.397373199462891,
0.029518000781536102
],
[
0.014491000212728977,
3.372622013092041,
3.343837022781372
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_6_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
End of preview. Expand in Data Studio
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Nb. ColabFit, 2023. https://doi.org/10.60732/2146db76
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Nb. ColabFit, 2023. https://doi.org/10.60732/2146db76This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_zbxayq0diq6l_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
23-Single-Element-DNPs RSCDD 2023-Nb
Description
Configurations of Nb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
Dataset authors
Christopher M. Andolina, Wissam A. Saidi
Publication
https://doi.org/10.1039/D3DD00046J
Original data link
https://github.com/saidigroup/23-Single-Element-DNPs
License
GPL-3.0-only
Number of unique molecular configurations
3114
Number of atoms
54086
Elements included
Nb
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 36