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_4423607037030009719489323 | 4423607037030009719489323484702509425942023342188797428565829000030309475859019361812628475295061547447596011006027817097503969773666132538856299612644870 | 2025-04-16T20:19:31 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -108.514503 | [
[
-0.030781010165810585,
-0.03913550078868866,
0.007594579830765724
],
[
-0.003429299918934703,
-0.038159970194101334,
-5.256028175354004
],
[
-5.090339660644531,
-0.03552928939461708,
-0.0014345099916681647
],
[
-0.0007890000124461949,
-5.176551342010498,
... | [
[
44.89963150024414,
0.055201999843120575,
-0.1455249935388565
],
[
0.055201999843120575,
45.58347702026367,
-0.13393600285053253
],
[
-0.14552399516105652,
-0.13393500447273254,
45.00651550292969
]
] | true | null | null | null | null | null | 5.484916 | 1.018826 | null | CO_1065087599412956874138650 | 10650875994129568741386504714614249033918753328948107833607724116127663473912998121936016919358511710051659222273085732625995020852093654468692894958215273 | 911107008606367275839291559425497489202080285099479840256871042176963593589912966503047207667637045415762857695666053656550037992399204567473902301811887 | [
[
9.902000427246094,
0,
0
],
[
0,
9.902000427246094,
0
],
[
0,
0,
9.902000427246094
]
] | [
[
0.001269000000320375,
0.00916799996048212,
9.893974304199219
],
[
2.491328001022339,
2.4663209915161133,
9.834883689880371
],
[
9.821958541870117,
2.4929308891296387,
2.4841840267181396
],
[
2.474226951599121,
9.844916343688965,
2.4818379878997803
],
... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_interstitials_FCC2_crowdion_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"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_4411680013533126324278583 | 4411680013533126324278583749507749803515681150631338449174224947822848103600275171302870938407051603026433775503791027315589298191746031083375395157373810 | 2025-04-16T17:11:24 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -54.245857 | [
[
0.9693750739097595,
-0.16084028780460358,
-0.7138109803199768
],
[
0.2423238605260849,
-0.8754167556762695,
0.5503932237625122
],
[
0.10405238717794418,
0.2884856164455414,
0.06496451795101166
],
[
-0.25834721326828003,
-0.08586235344409943,
0.2308282256... | [
[
12.532085418701172,
-1.141975998878479,
0.3310900032520294
],
[
-1.141975998878479,
9.33418083190918,
-4.4684882164001465
],
[
0.33108898997306824,
-4.4684882164001465,
5.785577774047852
]
] | true | null | null | null | null | null | 1.445795 | 0.695975 | null | CO_1097253814506232218204814 | 10972538145062322182048141412825553171666847669331208141497841532053161516723074684089577559440448785492862348789732250264020409404316528140597743059927481 | 11241898385899402222691076356517476904559031760587163159991761356050253868391754658541838023467583454072322134376471416819722216387409697199926567015930350 | [
[
8.008835792541504,
0,
0
],
[
0,
8.361470222473145,
0
],
[
0,
-2.3013219833374023,
7.671073913574219
]
] | [
[
1.7210190296173096,
3.783996105194092,
2.477473020553589
],
[
2.271697998046875,
2.3100709915161133,
5.445258140563965
],
[
1.735914945602417,
-1.0650360584259033,
3.97957706451416
],
[
1.9564549922943115,
5.908708095550537,
7.223818778991699
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_3_mp-22692_elastic_B222_dist03_9_630_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2219/MD_4216183907645476182352219.json | null | {"materials-project-id": "mp-22692", "temperature": 630, "hash": "4216183907645476182352219849899286807441963985786891533594648850070140188285811577224912999967221802827529946230348782942055944267178891101236619179474093", "id": "MD_4216183907645476182352219"} | {"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_4800656564521409695654318 | 4800656564521409695654318070848693090211589386203548387885420894776158667211352507197819866885651732934519242457348245681155903965965813017875296262040685 | 2025-04-16T19:01:50 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.630043 | [
[
0.11736682057380676,
0.7797258496284485,
0.2927124500274658
],
[
0.042735081166028976,
0.4626130759716034,
0.15234293043613434
],
[
0.2353174090385437,
-0.44346731901168823,
0.08372022956609726
],
[
0.12524296343326569,
-0.9537926316261292,
0.17539009451... | [
[
-1.4855329990386963,
1.1916780471801758,
0.5618889927864075
],
[
1.1916780471801758,
-1.0283279418945312,
-0.7363470196723938
],
[
0.5618889927864075,
-0.7363470196723938,
-2.2809031009674072
]
] | true | null | null | null | null | null | 1.189733 | 0.624458 | null | CO_1291382391853684024773216 | 12913823918536840247732161071771245137004987937332003506629706639726985788059714684350453020201570238862350022081830678459020546783635991156873054560959565 | 12757098750175602128337889631509596143690837278724731881978177097300319800542594102719691068991564481424141445329950027241254443389966593266274041565719943 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
9.044051170349121,
0
],
[
0,
-3.682537078857422,
7.822764873504639
]
] | [
[
4.904056072235107,
4.6959099769592285,
3.7267189025878906
],
[
3.549669027328491,
-1.6756319999694824,
4.145898818969727
],
[
1.8385770320892334,
-1.7453320026397705,
7.721004962921143
],
[
5.836565971374512,
1.7148760557174683,
4.0062031745910645
],
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_6_mp-1247117_elastic_B222_dist03_8_630_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6814/MD_8027499393053162666606814.json | null | {"materials-project-id": "mp-1247117", "temperature": 630, "hash": "8027499393053162666606814678670019480419857062631705483630436243772261856199414599093270529059881874320317544580300278853646749769662987817400011382597407", "id": "MD_8027499393053162666606814"} | {"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_4803632155323720163457011 | 4803632155323720163457011619321564206678580547369181702757859759285971481504012476326002202493776691926511139702265388416419416478166606968435608014899087 | 2025-04-16T18:27:25 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -97.835686 | [
[
0.13261198997497559,
-2.4973621368408203,
-1.336405873298645
],
[
0.06714390963315964,
-2.1892478466033936,
-1.207972764968872
],
[
-0.05910024046897888,
-0.010841299779713154,
-0.297555148601532
],
[
-0.11984670162200928,
0.0006523500196635723,
-0.34149... | [
[
59.98398208618164,
12.407678604125977,
11.6832914352417
],
[
12.40767765045166,
55.762977600097656,
34.32551956176758
],
[
11.6832914352417,
34.32551956176758,
31.36296272277832
]
] | true | null | null | null | null | null | 8.652459 | 2.849306 | null | CO_7944808777013996893598607 | 7944808777013996893598607889031061716158169483164576324157012096483982917938746699819760061807130852684019481536918272278412013294869497755937183943313363 | 8638842817586610989318953725249970471739925336261489967379889366829607856924977965220471942257149320460803224223553260231863166237276440282535056401015850 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
1.8518610000610352
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4783101081848145,
-0.08268199861049652,
-11.490397453308105
],
[
3.499260902404785,
-0.10888700187206268,
-23.079578399658203
],
[
1.6710100173950195,
-3.1337220668792725,
-11.456244468688965
],
[
1.6898490190505981,
-3.1458210945129395,
0.142165005207... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_9_ssschf_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"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_4805261749877684069956859 | 4805261749877684069956859865298559433443259629307871698580026512515291124851388147240755684814146945662945178379125315760117271210738465483387723044261654 | 2025-04-16T17:13:54 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.591618 | [
[
0.044590018689632416,
-0.6290574073791504,
-0.02974775992333889
],
[
0.030270449817180634,
0.048969581723213196,
-0.03049894981086254
],
[
0.032037921249866486,
-0.03436709940433502,
-0.23204952478408813
],
[
0.014485849998891354,
0.1816883534193039,
0.1... | [
[
-0.019825000315904617,
0.16114899516105652,
-0.041182998567819595
],
[
0.1611499935388565,
0.8823930025100708,
0.5693089962005615
],
[
-0.041182998567819595,
0.5693089962005615,
-0.21944500505924225
]
] | true | null | null | null | null | null | 0.631337 | 0.296002 | null | CO_9248881819186384538825762 | 9248881819186384538825762732106438068389266367970669637451206500440514086077515396788032127771279889698674181458292981925376734038437429108866667945128690 | 10823984907711656724961275894583100388588016862330581991765945784361773519037115261589403093579042359880422031317904716877936428060023376700829219850962054 | [
[
8.834880828857422,
0,
0
],
[
4.417439937591553,
7.65123176574707,
0
],
[
4.417439937591553,
2.550410032272339,
7.213651180267334
]
] | [
[
7.905692100524902,
7.703155040740967,
0.39215099811553955
],
[
8.413543701171875,
4.431294918060303,
1.8077219724655151
],
[
6.021742820739746,
6.389893054962158,
3.3600330352783203
],
[
9.221221923828125,
7.422398090362549,
3.583221912384033
],
[
... | [
true,
true,
true
] | Pb15 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_6_mp-1247117_vacancies_Vac_0_157_ssschf_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6100/MD_1238636786334939295516100.json | null | {"materials-project-id": "mp-1247117", "temperature": 157, "hash": "12386367863349392955161006102168583884498630857116333568776759852785345418758296354314724733721956624484150988243946513969402913433227223197165872541868942", "id": "MD_1238636786334939295516100"} | {"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_4810682646789165504243663 | 4810682646789165504243663906516974606631178236720645555958948530896169529124689597506846454013194148153409590533114622639158655926628331836521198414721599 | 2025-04-16T17:41:23 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -110.074898 | [
[
-0.5585112571716309,
-0.3318525552749634,
-0.5733718276023865
],
[
-0.2575088441371918,
-0.3110765516757965,
-0.14852933585643768
],
[
0.3131004571914673,
0.1458708792924881,
0.2629659175872803
],
[
-0.1105174571275711,
-0.012155169621109962,
0.387456178... | [
[
21.558391571044922,
8.250125885009766,
0.33541300892829895
],
[
8.25012493133545,
8.658685684204102,
2.7363779544830322
],
[
0.33541300892829895,
2.7363779544830322,
9.79773998260498
]
] | true | null | null | null | null | null | 1.039149 | 0.489719 | null | CO_3042966899762471172242640 | 3042966899762471172242640016090742262921136783326752410915459224894106987338264914653991050034548300391525268846167892558961628509274344655456020040468058 | 8395057977279557486689777542566967458947342386715188075612619483778210422252736412230630916629752101300044378417803100967422530680837478703869555731794659 | [
[
10.545825004577637,
0,
0
],
[
2.9025208950042725,
9.675067901611328,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.305525004863739,
0.9758080244064331,
0.1582069993019104
],
[
10.38586139678955,
1.1153810024261475,
4.9880690574646
],
[
1.881445050239563,
5.40211296081543,
9.838732719421387
],
[
1.7298589944839478,
5.371307849884033,
4.77873420715332
],
[
8.... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_0_mp-20483_elastic_B222_dist03_6_630_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"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_4816029251058631680478582 | 481602925105863168047858201896528055908861047663572460592512565321140838956199009256917283153708742565124265772619174932932560414261402290762967041501325 | 2025-04-16T16:25:53 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -54.943176 | [
[
0.3480764627456665,
0.7504540085792542,
0.1676894873380661
],
[
-0.19264476001262665,
-0.13218340277671814,
0.045240599662065506
],
[
0.2187437117099762,
-0.6198930740356445,
0.415545791387558
],
[
-0.2355242818593979,
-0.27608826756477356,
0.50546705722... | [
[
5.315347194671631,
0.055723998695611954,
-2.7764179706573486
],
[
0.055723998695611954,
9.580472946166992,
0.2747730016708374
],
[
-2.7764179706573486,
0.2747730016708374,
6.177148818969727
]
] | true | null | null | null | null | null | 0.844072 | 0.560246 | null | CO_6197002761761246217875747 | 6197002761761246217875747169784893885689895945721511745497831919471671120121655495757046527780929093369170303234589682797093402845563250408549289063968126 | 7359325040609814307457795160610372645582370856240064197200765197296487975819570077856425635771199649402980689106429088594944961087156327182953283729156218 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
-2.402651071548462,
0,
8.008835792541504
]
] | [
[
3.473072052001953,
1.6154539585113525,
1.1764179468154907
],
[
5.259370803833008,
2.2989680767059326,
6.387607097625732
],
[
3.6458070278167725,
6.597366809844971,
1.502642035484314
],
[
4.99634313583374,
5.730731010437012,
5.7762451171875
],
[
0... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_3_mp-22692_elastic_B222_dist03_11_630_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2219/MD_4216183907645476182352219.json | null | {"materials-project-id": "mp-22692", "temperature": 630, "hash": "4216183907645476182352219849899286807441963985786891533594648850070140188285811577224912999967221802827529946230348782942055944267178891101236619179474093", "id": "MD_4216183907645476182352219"} | {"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_4821391328299511442329997 | 4821391328299511442329997090585182597918707311604663088849891634570533300518776720392637639652920816319014398341117352511332605377764805733719104580423711 | 2025-04-16T18:23:00 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.49728 | [
[
0.1579337865114212,
-0.26315754652023315,
-0.043463680893182755
],
[
0.06498487293720245,
-0.28342515230178833,
0.20547060668468475
],
[
0.532791256904602,
-0.4202047884464264,
0.2572598159313202
],
[
-0.26188546419143677,
0.10347144305706024,
0.10534965... | [
[
-2.1699860095977783,
-0.687175989151001,
0.14815600216388702
],
[
-0.687175989151001,
0.2625730037689209,
1.426537036895752
],
[
0.14815600216388702,
1.426537036895752,
-1.7168320417404175
]
] | true | null | null | null | null | null | 1.0024 | 0.482606 | null | CO_7493299812664869029360510 | 7493299812664869029360510450893466864220052323910131763404199351420240470831850405751522435741209928354917069053617803122172554794048881309108756244601821 | 149053624998109336980475464966985855476086593194954214468421350577191616198894582417789318080838513303780520048071047738308019881538977808970821277338916 | [
[
10.443170547485352,
0,
0
],
[
-2.7323970794677734,
8.297294616699219,
0
],
[
-4.3918561935424805,
2.765765905380249,
8.167205810546875
]
] | [
[
-1.5244109630584717,
8.038162231445312,
0.7466260194778442
],
[
2.24271297454834,
9.073161125183105,
7.017023086547852
],
[
4.864772796630859,
2.6514949798583984,
0.01581300050020218
],
[
-0.7200869917869568,
3.9473888874053955,
5.558969020843506
],
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_6_mp-1247117_elastic_B222_dist03_6_157_ssschf_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6100/MD_1238636786334939295516100.json | null | {"materials-project-id": "mp-1247117", "temperature": 157, "hash": "12386367863349392955161006102168583884498630857116333568776759852785345418758296354314724733721956624484150988243946513969402913433227223197165872541868942", "id": "MD_1238636786334939295516100"} | {"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_4827636806521849367831358 | 4827636806521849367831358197860850808339510315550233207430236618254166295704354022627099313914901630527982071078990647136638857189417207850906695329011147 | 2025-04-16T21:28:46 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.407246 | [
[
0.16729684174060822,
-0.2689843475818634,
0.3041774332523346
],
[
-0.15631802380084991,
0.34408849477767944,
0.10396841913461685
],
[
-0.5043955445289612,
-0.46357637643814087,
0.3131188452243805
],
[
-0.26802071928977966,
-0.05113629996776581,
0.1394845... | [
[
-6.905681133270264,
1.887895941734314,
0.668491005897522
],
[
1.887895941734314,
-2.6686129570007324,
1.0387389659881592
],
[
0.668491005897522,
1.0387389659881592,
-2.005980968475342
]
] | true | null | null | null | null | null | 0.85163 | 0.474838 | null | CO_8464120788030840439106484 | 8464120788030840439106484297485177126431229844843092452593654976958082657572079957466763309467165306080820980468978226581640836343738680329259664839456333 | 12793239709702573478123915653441724085536239698064697509267036588321538279228723139953821590804461383901653189140095485586691294567331117245309937749902593 | [
[
10.443170547485352,
0,
0
],
[
-2.7323970794677734,
8.297294616699219,
0
],
[
-4.3918561935424805,
2.765765905380249,
8.167205810546875
]
] | [
[
3.143070936203003,
3.858997106552124,
1.928596019744873
],
[
7.968664169311523,
6.725631237030029,
0.017378000542521477
],
[
6.732291221618652,
4.9667768478393555,
2.251673936843872
],
[
0.4437279999256134,
7.749086856842041,
1.9294370412826538
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_6_mp-1247117_elastic_B222_dist03_6_630_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6814/MD_8027499393053162666606814.json | null | {"materials-project-id": "mp-1247117", "temperature": 630, "hash": "8027499393053162666606814678670019480419857062631705483630436243772261856199414599093270529059881874320317544580300278853646749769662987817400011382597407", "id": "MD_8027499393053162666606814"} | {"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_4828789071740392791035717 | 4828789071740392791035717722623651099938009004639102286980359314147152884222961782431830950904173270953086051296793828996501663035734320263735423988978180 | 2025-04-16T15:18:29 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -96.196434 | [
[
-10.587625503540039,
-10.638653755187988,
-10.613734245300293
],
[
11.07296371459961,
10.891490936279297,
-11.034839630126953
],
[
-10.699738502502441,
10.608072280883789,
10.650518417358398
],
[
10.703811645507812,
-10.783273696899414,
10.71722602844238... | [
[
71.05706787109375,
0.11962500214576721,
-0.5986469984054565
],
[
0.11962500214576721,
70.63237762451172,
-0.43806201219558716
],
[
-0.5986480116844177,
-0.43806201219558716,
71.00211334228516
]
] | true | null | null | null | null | null | 19.052632 | 2.352967 | null | CO_2031580324420532647303095 | 2031580324420532647303095607033302138640478861692679089851440100694447312586452098012866952683953047855017257511134518776093936276306356887209243480599112 | 1519180413731833616965637073287381475189855313902172334038806362400497303462073804606055052041548028403219428327614109270699960200891734001557877573131705 | [
[
9.902000427246094,
0,
0
],
[
0,
9.902000427246094,
0
],
[
0,
0,
9.902000427246094
]
] | [
[
9.896795272827148,
9.901209831237793,
9.891507148742676
],
[
2.490467071533203,
2.47666597366333,
9.895940780639648
],
[
9.888108253479004,
2.491413116455078,
2.486440896987915
],
[
2.4809210300445557,
9.901191711425781,
2.485240936279297
],
[
4.... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_interstitials_FCC2_interTd_ssschf_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"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_4808526810528631269386494 | 4808526810528631269386494772617744193055431418726426351158015809848072321988933679019140719632671701219079051045916015772045839074478649033264336943605140 | 2025-04-16T18:16:00 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -53.625336 | [
[
-0.012992500327527523,
0.19241364300251007,
0.0349872000515461
],
[
0.07050306349992752,
-0.01462492998689413,
0.2400222271680832
],
[
0.3534892201423645,
0.18875758349895477,
-0.13486093282699585
],
[
-0.017798099666833878,
-0.06553591042757034,
0.06335... | [
[
-4.1276631355285645,
-0.065700002014637,
0.02275099977850914
],
[
-0.065700002014637,
-3.9567320346832275,
1.1987769603729248
],
[
0.022749999538064003,
1.1987769603729248,
-2.774061918258667
]
] | true | null | null | null | null | null | 0.624067 | 0.307311 | null | CO_1340456008031064240170998 | 13404560080310642401709987440446147658897710142742124602749218058037113827445026854087212149635050961397830376849240351524848197208566878716339634327423268 | 8105503640206888223350072131212809789011347367185286820708302816648251495982464388282586289104921103512719343662047601552284998339935078699106274216963241 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
0,
0,
10.411486625671387
]
] | [
[
1.9280550479888916,
1.8841190338134766,
1.9751629829406738
],
[
1.8182220458984375,
1.8107500076293945,
5.6652750968933105
],
[
1.6742149591445923,
5.864518165588379,
2.343364953994751
],
[
1.4933520555496216,
5.494485855102539,
6.149512767791748
],
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_3_mp-22692_elastic_B222_dist03_4_157_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8908/MD_5413397700066323948448908.json | null | {"materials-project-id": "mp-22692", "temperature": 157, "hash": "541339770006632394844890837948835325537567465684817191251079469064271688687607837373577383014621602361403303233674154250616858401306023016893713534805626", "id": "MD_5413397700066323948448908"} | {"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_4809437034049597343837420 | 4809437034049597343837420508764255631326295138274461056995247846660899349931293357567215799006477323592463874168835656239968418787638855091725190812496503 | 2025-04-16T17:52:43 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -115.282921 | [
[
-0.2788463830947876,
0.006557490210980177,
0.09490407258272171
],
[
0.08360684663057327,
-0.09643764793872833,
-0.08554618060588837
],
[
-0.2561997175216675,
-0.029593469575047493,
0.42570143938064575
],
[
-0.24758203327655792,
-0.07534594088792801,
0.14... | [
[
4.118663787841797,
-0.014252999797463417,
-0.8513439893722534
],
[
-0.01425199955701828,
3.2024691104888916,
-0.19771499931812286
],
[
-0.8513439893722534,
-0.19771499931812286,
3.3294310569763184
]
] | true | null | null | null | null | null | 0.497731 | 0.24681 | null | CO_1020945145404914901081420 | 10209451454049149010814208246896578751440858810892046014352107761432517454502816023228595756703090687738906283461108877302574741015434708542127661587762913 | 5233665730206925109050995033656472277896378922959166421184742102941734622876029780868204713710390235729534880520791731994146149442850806380683349281645453 | [
[
10.245040893554688,
0,
0
],
[
0,
10.245040893554688,
0
],
[
0,
0,
10.245040893554688
]
] | [
[
10.118074417114258,
0.2100200057029724,
8.81065559387207
],
[
2.5238959789276123,
2.545088052749634,
0.15703999996185303
],
[
0.2591620087623596,
3.059938907623291,
2.6842660903930664
],
[
3.1945788860321045,
10.170105934143066,
2.6659679412841797
],
... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_interstitials_FCC2_interOh_157_ssschf_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9017/MD_4160231086597448913319017.json | null | {"materials-project-id": "mp-20483", "temperature": 157, "hash": "4160231086597448913319017209307298302697488380098242674284552574665608300205260724004809568608406194079168794686872148286679042233178135486747385671400424", "id": "MD_4160231086597448913319017"} | {"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_4813296357588880117149093 | 4813296357588880117149093998025702415611925661188469433001523824056606454617931518604588410645653864094813286359211993535271000542264503495326090423522512 | 2025-04-16T20:13:01 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -104.63945 | [
[
-0.006575929932296276,
4.113387584686279,
-0.89264976978302
],
[
0.007023650221526623,
4.126565456390381,
-0.899704098701477
],
[
0.0037401700392365456,
0.08033570647239685,
-0.007331669796258211
],
[
0.0013025799999013543,
0.0798811987042427,
0.00441328... | [
[
-6.411746025085449,
-0.03824799880385399,
0.006725999992340803
],
[
-0.03824799880385399,
74.66374206542969,
-18.72817611694336
],
[
0.006725999992340803,
-18.72817611694336,
-0.49510300159454346
]
] | true | null | null | null | null | null | 4.337715 | 2.162128 | null | CO_7035469454177624069547767 | 7035469454177624069547767510664744966597213221250078476791451567375522095237199318562535743890140293295181555162335207043906477329384155185244615994418875 | 10312855600442191879455266792826026564362723351009079309528026170585424734309495857082760340069195468382971932158377153952263525960825473156600441537669910 | [
[
10.101067543029785,
0,
0
],
[
0,
10.101067543029785,
-3.030319929122925
],
[
0,
0,
10.101067543029785
]
] | [
[
0.000514000013936311,
0.005342999938875437,
10.098312377929688
],
[
0.004674999974668026,
10.100971221923828,
2.0197999477386475
],
[
10.096990585327148,
5.055957794189453,
0.0025909999385476112
],
[
10.100728034973145,
5.053586959838867,
5.052490234375
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_elastic_B222_dist03_9_ssschf_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"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_4814950187830547040533623 | 4814950187830547040533623418246299331635665340781059104232353935065014761021023282188056321331502517381382408355263728009010898857480781605317727031092138 | 2025-04-16T19:02:01 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -111.211113 | [
[
-0.2619890868663788,
-0.49170565605163574,
-0.7655560970306396
],
[
0.21623261272907257,
0.14702120423316956,
-0.1017826721072197
],
[
0.23695330321788788,
0.7699631452560425,
-0.33681729435920715
],
[
0.10041725635528564,
-0.012592059560120106,
-0.19802... | [
[
6.517499923706055,
0.3634909987449646,
-4.845786094665527
],
[
0.3634909987449646,
13.023027420043945,
0.24543499946594238
],
[
-4.845786094665527,
0.24543499946594238,
14.5700101852417
]
] | true | null | null | null | null | null | 1.674578 | 0.54083 | null | CO_2519245861644237416300355 | 2519245861644237416300355589928685610690569320942509217093863640578370599050794966680113313155952181391805529191685416840966880483536120944675483282571590 | 7559631906078396985005512233354564813430966527634185134192678702931194243143827107640590471733120348581355494538248509243694241575324920953452546759087147 | [
[
7.441658020019531,
0,
0
],
[
1.9470679759979248,
5.912537097930908,
0
],
[
0,
0,
23.203739166259766
]
] | [
[
2.6872119903564453,
1.8959380388259888,
11.102130889892578
],
[
1.0795509815216064,
1.3490099906921387,
0.5896509885787964
],
[
2.304809093475342,
4.5517730712890625,
12.519275665283203
],
[
2.8622329235076904,
4.0569939613342285,
22.68098258972168
],
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_2_mp-1186444_elastic_B222_dist03_6_630_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4645/MD_5775286208853076280634645.json | null | {"materials-project-id": "mp-1186444", "temperature": 630, "hash": "5775286208853076280634645949235253475554297877622394299630180431850641963487621579418372272031805612900388684284271023281711805901149751991745314895764725", "id": "MD_5775286208853076280634645"} | {"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_4812387180177670411364274 | 4812387180177670411364274899405614238985326584123650714850823406199475515427373072100662401203858275706150548958740811473477930121341427788014164956156955 | 2025-04-16T19:03:50 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -81.248772 | [
[
1.4330508708953857,
-1.7071727514266968,
-0.43794113397598267
],
[
1.3242039680480957,
-1.5636827945709229,
-0.4404619038105011
],
[
9.95531177520752,
-5.300204277038574,
-0.37041035294532776
],
[
9.665823936462402,
-5.2778825759887695,
-0.39059382677078... | [
[
176.89756774902344,
-110.62620544433594,
-1.271257996559143
],
[
-110.62620544433594,
72.38935089111328,
-4.9436211585998535
],
[
-1.271257996559143,
-4.943620204925537,
28.716358184814453
]
] | true | null | null | null | null | null | 11.385369 | 6.726687 | null | CO_6081744517791271804441208 | 6081744517791271804441208466568192453288638995221081441596621082857901496673327135554556630345184099731080899888403810143022495275670204482798883304700478 | 3566000520027332259899933568165623924799084732213159803815569026522272709556784826632305583500869822484302513306745702856720412017352151816463276546718213 | [
[
7.127816200256348,
2.1383450031280518,
0
],
[
-3.563908100128174,
-7.242042064666748,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4880480766296387,
-0.07995399832725525,
-11.475491523742676
],
[
3.498821973800659,
-0.09405499696731567,
-23.070911407470703
],
[
1.810407042503357,
-3.214566946029663,
-11.461251258850098
],
[
1.8165550231933594,
-3.2201099395751953,
-23.065032958984... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_6_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"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_4812550267119367061229255 | 4812550267119367061229255070817090860331943087567961936705387556702785942050029301237881235197822070317608373788345580532961219082898725000827402828433032 | 2025-04-16T16:26:36 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -24.444801 | [
[
-0.08500692993402481,
-0.006593380123376846,
1.3337602615356445
],
[
-4.548738956451416,
1.4277427196502686,
11.4857177734375
],
[
-0.08269918709993362,
-0.011587589979171753,
1.3076719045639038
],
[
-4.566298961639404,
1.4107123613357544,
11.44163417816... | [
[
108.96350860595703,
36.986202239990234,
-19.10562515258789
],
[
36.986202239990234,
142.4752655029297,
6.0264811515808105
],
[
-19.10562515258789,
6.0264811515808105,
97.33255004882812
]
] | true | null | null | null | null | null | 12.589462 | 6.891615 | null | CO_2385618319320658588914469 | 2385618319320658588914469597550037398594281829777939792050626752787656335998324055721387303231873898916626501455530463764494186979951078577323534607189036 | 4846233013550067628743078097133198128390145071111968009007820318633823821482913686278783852966074200932232748815346190573222339459185043606743839534754387 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
6.308661937713623,
0
],
[
3.642307996749878,
2.1028881072998047,
8.487299919128418
]
] | [
[
6.544618129730225,
3.617724895477295,
4.725691795349121
],
[
4.67976188659668,
2.567800998687744,
2.388784885406494
],
[
8.361090660095215,
6.774425029754639,
4.730472087860107
],
[
6.49559211730957,
5.727407932281494,
2.390333890914917
],
[
10.1... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_4_mp-1057273_elastic_B222_dist03_5_ssschf_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"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_4833975560866058574950932 | 4833975560866058574950932846989434902849742023629454375792326074978829033189081617844110555012120090739261827337404095817463798987576198219020990527110503 | 2025-04-16T18:27:12 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -55.483673 | [
[
-0.020892009139060974,
0.12107247859239578,
-0.07550317794084549
],
[
-0.20326349139213562,
-0.04211410880088806,
-0.037536319345235825
],
[
-0.28613728284835815,
-0.002521029906347394,
-0.008515199646353722
],
[
-0.1622496098279953,
-0.3661164939403534,
... | [
[
4.586875915527344,
1.7727240324020386,
-0.3682210147380829
],
[
1.7727240324020386,
3.091475009918213,
0.0028280001133680344
],
[
-0.3682200014591217,
0.0028280001133680344,
8.300251007080078
]
] | true | null | null | null | null | null | 0.547673 | 0.298842 | null | CO_1121792831823627461196584 | 11217928318236274611965846711891435038602167646661695446870653991722641066372545639472506772649928385158081044437300799592300119644091850076702480261636472 | 11629413544872672371452169471034580722091047121723291201326055190051318711617463625391081532245749519890796510962985141098749623597880201938596524195063147 | [
[
8.361470222473145,
0,
0
],
[
2.3013219833374023,
7.671073913574219,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
1.7209099531173706,
1.8826199769973755,
1.7570019960403442
],
[
3.0582900047302246,
2.121243953704834,
6.725780010223389
],
[
3.9162869453430176,
4.627935886383057,
1.3637369871139526
],
[
4.318947792053223,
5.639051914215088,
5.948194980621338
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_3_mp-22692_elastic_B222_dist03_6_157_ssschf_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8908/MD_5413397700066323948448908.json | null | {"materials-project-id": "mp-22692", "temperature": 157, "hash": "541339770006632394844890837948835325537567465684817191251079469064271688687607837373577383014621602361403303233674154250616858401306023016893713534805626", "id": "MD_5413397700066323948448908"} | {"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_4834121785674875391967755 | 4834121785674875391967755393455423006955265929350425888350919800394164873909726468651367493708033461790467879916284633106662914140805584770442855758859553 | 2025-04-16T16:45:20 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -54.93734 | [
[
-0.46622854471206665,
-0.222944974899292,
0.06408830732107162
],
[
-0.19090132415294647,
-0.8065764904022217,
-0.12221798300743103
],
[
-0.3411633372306824,
0.1024232804775238,
0.17498880624771118
],
[
0.2484002262353897,
0.5713845491409302,
-0.138786464... | [
[
4.730306148529053,
1.8525370359420776,
-0.6260359883308411
],
[
1.8525359630584717,
11.638775825500488,
-0.5539860129356384
],
[
-0.6260359883308411,
-0.5539860129356384,
5.331459999084473
]
] | true | null | null | null | null | null | 0.880007 | 0.52694 | null | CO_2423018123097998016629739 | 2423018123097998016629739280083810646836480077404792223226072675422665331642628970118771565209650392088855871283352150928751743468239769352094021929500391 | 2835653243879505109272758465423642826035742708258184847969046190667404402143353663671496741641116409070468091217600848945653402048696773917162167950232857 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
2.402651071548462,
0,
8.008835792541504
]
] | [
[
3.2343719005584717,
2.0282061100006104,
3.089207887649536
],
[
0.18408800661563873,
1.7932020425796509,
0.06469599902629852
],
[
2.8544139862060547,
7.517789840698242,
0.19694000482559204
],
[
9.14244270324707,
3.254173994064331,
5.426723003387451
],
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_3_mp-22692_elastic_B222_dist03_10_630_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2219/MD_4216183907645476182352219.json | null | {"materials-project-id": "mp-22692", "temperature": 630, "hash": "4216183907645476182352219849899286807441963985786891533594648850070140188285811577224912999967221802827529946230348782942055944267178891101236619179474093", "id": "MD_4216183907645476182352219"} | {"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_4834857628054746111374774 | 483485762805474611137477468075206350657294764950914420125801761937347808313749034524146365089977477329768674295246251074167919407525341587512107554359006 | 2025-04-16T20:15:15 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.093464 | [
[
-0.039611611515283585,
-0.10576137155294418,
-0.3758529722690582
],
[
0.21686586737632751,
0.09188220649957657,
0.04129718989133835
],
[
0.34280285239219666,
0.06393281370401382,
-0.8277831673622131
],
[
0.09000468254089355,
0.21941642463207245,
-0.80652... | [
[
2.78829288482666,
-1.8801209926605225,
-2.1711370944976807
],
[
-1.8801219463348389,
1.9682170152664185,
-2.122206926345825
],
[
-2.1711370944976807,
-2.1222081184387207,
1.2325459718704224
]
] | true | null | null | null | null | null | 0.945366 | 0.551633 | null | CO_1032255235094708794491105 | 10322552350947087944911058762190049363894055836866939832346553807303688898645171105705816450033597331176731967611239212388006262131513554946088143973385024 | 11119020217767134683589875171228596275194921885329144998718383046720817129532261303463636594366899809144133733200593880198060471065462213899392889423876512 | [
[
13.00356674194336,
0,
0
],
[
6.501783847808838,
8.662630081176758,
0
],
[
6.501783847808838,
2.8875439167022705,
8.167205810546875
]
] | [
[
14.208561897277832,
3.9028820991516113,
5.491948127746582
],
[
17.25201416015625,
5.069042205810547,
4.9801249504089355
],
[
12.882322311401367,
9.609444618225098,
7.65772819519043
],
[
22.976829528808594,
8.221202850341797,
8.117589950561523
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_6_mp-1247117_elastic_B222_dist03_0_630_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6814/MD_8027499393053162666606814.json | null | {"materials-project-id": "mp-1247117", "temperature": 630, "hash": "8027499393053162666606814678670019480419857062631705483630436243772261856199414599093270529059881874320317544580300278853646749769662987817400011382597407", "id": "MD_8027499393053162666606814"} | {"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_4835774769359887862065300 | 4835774769359887862065300736988296974508122957350515405702170728401071292576144062580697596247134748302779972998796367102745157069504624328892441298121101 | 2025-04-17T18:16:17 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -55.542446 | [
[
0.030636779963970184,
0.24786990880966187,
-0.32418093085289
],
[
0.00743565009906888,
-0.08631157130002975,
0.19848045706748962
],
[
-0.4693971872329712,
0.07276400178670883,
-0.08499147742986679
],
[
-0.15091939270496368,
-0.31144875288009644,
0.073705... | [
[
6.9934000968933105,
4.4305949211120605,
0.25236499309539795
],
[
4.4305949211120605,
2.100593090057373,
0.5415760278701782
],
[
0.25236499309539795,
0.5415769815444946,
5.424245834350586
]
] | true | null | null | null | null | null | 0.482751 | 0.282385 | null | CO_3828517290798247807799794 | 382851729079824780779979476172918274859483799638090692972764153442496331558093620627701182904140550750328561100470818295557608370165117549021323006535718 | 6785703770023457069810649473579744297839868816398323166009385048788654637789622315996354098946300987335361133780609905443001136499512079391851162575575167 | [
[
8.361470222473145,
0,
0
],
[
2.3013219833374023,
7.671073913574219,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
2.2981669902801514,
2.3940389156341553,
1.4323439598083496
],
[
2.6581790447235107,
1.3517990112304688,
6.039903163909912
],
[
3.670675039291382,
5.367445945739746,
1.9596329927444458
],
[
4.02687406539917,
4.6008148193359375,
6.6527791023254395
],
[... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_3_mp-22692_elastic_B222_dist03_6_157_ssschf_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8908/MD_5413397700066323948448908.json | null | {"materials-project-id": "mp-22692", "temperature": 157, "hash": "541339770006632394844890837948835325537567465684817191251079469064271688687607837373577383014621602361403303233674154250616858401306023016893713534805626", "id": "MD_5413397700066323948448908"} | {"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_4835679808431220905062359 | 4835679808431220905062359178840009260960742753731958896674909313985839330513365679517587505732809087346937624012301325058672225860959249275833628561938244 | 2025-04-16T21:09:01 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 106.42115 | [
[
-0.08813229948282242,
0.09048531204462051,
-0.6716650724411011
],
[
-20.578744888305664,
17.345998764038086,
-64.5401840209961
],
[
-0.08577504009008408,
0.08895868062973022,
-0.6730238199234009
],
[
-20.706642150878906,
17.456684112548828,
-64.486808776... | [
[
338.3692932128906,
-24.42144012451172,
200.0594024658203
],
[
-24.42144012451172,
310.8262939453125,
-38.263118743896484
],
[
200.0594024658203,
-38.263118743896484,
826.8229370117188
]
] | true | null | null | null | null | null | 70.000289 | 21.985143 | null | CO_6290369907441548296306016 | 6290369907441548296306016296988083897822542277956985980514026478783369143158150832883026132362791969892493331322956929587205519873338556352806145036434040 | 11044733165922588813791980937772682948527956322305376538563205887689037314863750012225879141582565552649970330787423224823682926538593648141670028822473694 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
0
],
[
0,
0,
-16.242618560791016
]
] | [
[
3.474436044692993,
-0.07387600094079971,
-11.468937873840332
],
[
3.414350986480713,
-0.025901999324560165,
-7.0237908363342285
],
[
1.6911180019378662,
-3.1596128940582275,
-11.467496871948242
],
[
1.630558967590332,
-3.1104490756988525,
-7.023031234741... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_5_ssschf_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"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_4836754864198621658682681 | 4836754864198621658682681643409754683108982508463630822652779411797720454446115051382352032626399819934305008724632000285976473642889349746310176651633116 | 2025-04-16T18:04:13 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 185.935028 | [
[
0,
77.41873168945312,
9.99999993922529e-9
],
[
5.000000058430487e-8,
77.41873168945312,
-1.999999987845058e-8
],
[
-1.999999987845058e-8,
-73.0811767578125,
5.000000058430487e-8
],
[
5.000000058430487e-8,
-73.0811767578125,
1.999999987845058e-8
],
[
... | [
[
75.01404571533203,
0,
0
],
[
0,
1000.2616577148438,
0
],
[
-9.999999974752427e-7,
0,
75.01404571533203
]
] | true | null | null | null | null | null | 77.418732 | 75.249931 | null | CO_7869527435928057381148162 | 7869527435928057381148162605384085528911521736736788217601770057896477794226957286426602486476220212489483511110040977218128199128748168881984860148457316 | 8138255451589523088545035833929869040937586683462413252485624800776227479919985418107661249453416830453233287299637700109296380287090298447073376658921904 | [
[
8.008835792541504,
0,
0
],
[
0,
5.606184959411621,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
2.002208948135376,
2.002208948135376,
2.002208948135376
],
[
2.002208948135376,
2.002208948135376,
6.006627082824707
],
[
2.002208948135376,
0.4004420042037964,
2.002208948135376
],
[
2.002208948135376,
0.4004420042037964,
6.006627082824707
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_3_mp-22692_elastic_B222_dist03_3_ssschf_11",
"Pb_Pb_iter0_T630_3_mp-22692_elastic_B222_dist03_3_ssschf_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"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_4858329297264260696188020 | 4858329297264260696188020931175231531742220485195463477601835042151433870412370724678744753156738179041024528693830752297191506363607238140055167731269366 | 2025-04-16T18:41:25 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -42.496582 | [
[
-0.34709632396698,
0.047813210636377335,
0.3640788495540619
],
[
0.02429950051009655,
0.1452942043542862,
0.021564779803156853
],
[
0.01955104060471058,
-0.3009434938430786,
0.4666968882083893
],
[
0.34513869881629944,
0.01779823936522007,
-0.00046755999... | [
[
62.68518829345703,
-6.714199066162109,
0.2868190109729767
],
[
-6.714199066162109,
62.68798828125,
-0.021351000294089317
],
[
0.2868190109729767,
-0.021351000294089317,
119.37199401855469
]
] | true | null | null | null | null | null | 0.555657 | 0.355647 | null | CO_1812696704299039902922926 | 1812696704299039902922926656857602980884178656305935295222994051876595710847199818026279812784568488772061119322073130841739408138079884110070157830841479 | 8439139747579913916631980094755198041046886309377113207600518364021135707686382753486403557486839666481033146860060922646754935841598338497999835458627546 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
0,
0,
5.606184959411621
]
] | [
[
1.7597010135650635,
2.4507598876953125,
2.211045980453491
],
[
1.5310330390930176,
2.266732931137085,
5.024515151977539
],
[
2.4707980155944824,
5.762941837310791,
2.219477891921997
],
[
2.2433550357818604,
5.537950038909912,
5.039920806884766
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_3_mp-22692_elastic_B222_dist03_5_157_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8908/MD_5413397700066323948448908.json | null | {"materials-project-id": "mp-22692", "temperature": 157, "hash": "541339770006632394844890837948835325537567465684817191251079469064271688687607837373577383014621602361403303233674154250616858401306023016893713534805626", "id": "MD_5413397700066323948448908"} | {"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_4856814233172761019664469 | 4856814233172761019664469979521813794710066697750839464954281703736597032376387384081819893136544728451714883801411204350369288689719681952042810446158019 | 2025-04-16T21:30:02 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -54.125996 | [
[
0.2328898161649704,
0.3197193741798401,
0.04440249130129814
],
[
-0.16397859156131744,
0.32645535469055176,
-0.7695533037185669
],
[
0.49509763717651367,
0.6171070337295532,
0.0048774899914860725
],
[
0.317035973072052,
0.3865164518356323,
-0.69971251487... | [
[
0.3260659873485565,
2.512197971343994,
-1.716467022895813
],
[
2.512197971343994,
3.8881380558013916,
-2.604170083999634
],
[
-1.716467022895813,
-2.604170083999634,
0.9759010076522827
]
] | true | null | null | null | null | null | 0.859944 | 0.535803 | null | CO_6529241947766027792895923 | 6529241947766027792895923055701297577828912325998172937123668543638421002063183218340942825195032419521886473712468853758847201912373149390315749776076742 | 4453797691198820523399069483023859983063511636647080361531913515284799668307948570540584602523523263754542787346516390219591236801219593969135360993021849 | [
[
7.6053619384765625,
0,
0
],
[
-1.9899009466171265,
6.042602062225342,
0
],
[
-3.198421001434326,
2.0142009258270264,
12.124713897705078
]
] | [
[
1.3653249740600586,
5.295568943023682,
2.8146231174468994
],
[
-2.0286450386047363,
4.974216938018799,
10.209561347961426
],
[
-0.6211230158805847,
6.700231075286865,
5.12103796005249
],
[
2.462209939956665,
4.659679889678955,
9.744857788085938
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_4_mp-1057273_elastic_B222_dist03_6_630_ssschf_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3614/MD_9044144090366845288093614.json | null | {"materials-project-id": "mp-1057273", "temperature": 630, "hash": "9044144090366845288093614798835503522922275988716344504231204180748838698179805821285100727225421314731892521827985964566330997863548367320323051103220922", "id": "MD_9044144090366845288093614"} | {"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_4859018037333184541716203 | 4859018037333184541716203758882000646508331897347144517335856803659671980289804164998464210185288599433715576745219300326550344584378331725342010798836693 | 2025-04-16T16:29:44 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 45.868935 | [
[
20.212034225463867,
-0.06807264685630798,
0.11725927144289017
],
[
19.97772979736328,
0.03498784825205803,
0.044454898685216904
],
[
20.771696090698242,
-0.17991703748703003,
-0.2106797844171524
],
[
19.442598342895508,
0.06231407821178436,
-0.1546216756... | [
[
866.5371704101562,
-0.6268180012702942,
-0.05347000062465668
],
[
-0.6268180012702942,
240.33120727539062,
-0.0031930000986903906
],
[
-0.05347000062465668,
-0.003194000106304884,
240.2747802734375
]
] | true | null | null | null | null | null | 27.066988 | 23.027335 | null | CO_5373907835867211354137485 | 5373907835867211354137485178741133317551199266901868441093098826622746301438000135619099182028548889900023140249295393880872334634425370633329089824118062 | 4534054141588064889242918867007682749200472673475113590850949963204158974137695112304489079096532524052678893421591482872982732209913300088318432659137459 | [
[
7.0707478523254395,
0,
0
],
[
0,
10.101067543029785,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.019719000905752182,
0.005487999878823757,
10.097000122070312
],
[
0.027210000902414322,
10.096675872802734,
5.0507121086120605
],
[
0.011548000387847424,
5.060266971588135,
0.004654999822378159
],
[
0.017906999215483665,
5.056027889251709,
5.0540471076... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_elastic_B222_dist03_1_ssschf_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"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_4864093606510194402984079 | 4864093606510194402984079229792197338397201026178339882497108709587738839567705207220332386031752138212731511685989699075951591800924879111197270580343024 | 2025-04-16T20:05:02 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -42.845104 | [
[
-0.1786796748638153,
-0.13530725240707397,
0.20471900701522827
],
[
-0.29577508568763733,
0.366621732711792,
-0.7032560706138611
],
[
-0.34968945384025574,
0.36585697531700134,
-0.7042427659034729
],
[
-0.12098187208175659,
-0.131830096244812,
0.22402629... | [
[
113.25800323486328,
0.6722480058670044,
0.49316999316215515
],
[
0.6722480058670044,
63.98314666748047,
6.941225051879883
],
[
0.49316999316215515,
6.941226005554199,
63.675601959228516
]
] | true | null | null | null | null | null | 0.934556 | 0.53827 | null | CO_8466523212486882442200387 | 8466523212486882442200387089112834169749072496888126306794861290901779336324449852062141901772901772255523223954392533990403882619376150062277338807146461 | 7319070184749714848936433926548829846666869826724310649577602349123324465486614442888105664086831120224073957089777806722200259108047934673806343245992478 | [
[
5.606184959411621,
0,
0
],
[
0,
8.008835792541504,
0
],
[
0,
0,
8.008835792541504
]
] | [
[
2.5263209342956543,
1.6473369598388672,
1.2687679529190063
],
[
2.2047719955444336,
2.6316959857940674,
6.507059097290039
],
[
2.2149031162261963,
6.635688781738281,
2.5016160011291504
],
[
2.519313097000122,
5.648799896240234,
5.272288799285889
],
[... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_3_mp-22692_elastic_B222_dist03_1_157_ssschf_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8908/MD_5413397700066323948448908.json | null | {"materials-project-id": "mp-22692", "temperature": 157, "hash": "541339770006632394844890837948835325537567465684817191251079469064271688687607837373577383014621602361403303233674154250616858401306023016893713534805626", "id": "MD_5413397700066323948448908"} | {"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_4863458303083295862099345 | 4863458303083295862099345335527176986866635786750497696324118850823111422053699816679344193990913534434807470598062538433944900453959872748000265087390522 | 2025-04-16T16:29:57 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -45.203251 | [
[
-0.007377080153673887,
-0.4173091650009155,
0.3396253287792206
],
[
0.025331150740385056,
-0.7145586609840393,
0.3187393248081207
],
[
0.34494879841804504,
-0.2600044906139374,
-0.3007414937019348
],
[
0.07672186195850372,
0.04402516037225723,
-0.2052421... | [
[
-9.923813819885254,
1.3240360021591187,
0.688094973564148
],
[
1.3240350484848022,
-10.292378425598145,
1.116886019706726
],
[
0.688094973564148,
1.116886019706726,
-13.25236701965332
]
] | true | null | null | null | null | null | 0.883126 | 0.506999 | null | CO_1043343546462230207169867 | 10433435464622302071698676274647438766068888953388953884360362810397077474025954943595660073170513319955600307573024971713856979239805250954605901614997459 | 10370636466423101383180663006105607116309831123410155049539448448315070785737896973109262319046268770446446934735006724658256874784944490562130365045665869 | [
[
10.0027437210083,
0,
0
],
[
5.00137186050415,
11.261419296264648,
0
],
[
5.00137186050415,
3.7538070678710938,
8.167205810546875
]
] | [
[
4.9674859046936035,
1.4695810079574585,
2.5283420085906982
],
[
12.533249855041504,
14.08644962310791,
6.647148132324219
],
[
7.4054388999938965,
5.845973968505859,
2.5897960662841797
],
[
9.961009979248047,
7.2574381828308105,
6.669429779052734
],
[... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_6_mp-1247117_elastic_B222_dist03_2_ssschf_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"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_4853105076811750413251226 | 4853105076811750413251226637873863658329015522026816385434221492627252409440645077643159354942144937223439657810543592481827959468285185366035433103629560 | 2025-04-17T18:26:41 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -55.477837 | [
[
-0.19624805450439453,
0.1052042692899704,
-0.13882941007614136
],
[
0.0466071218252182,
0.24356111884117126,
-0.0170642901211977
],
[
-0.343720406293869,
-0.0629224181175232,
-0.21247828006744385
],
[
0.20335806906223297,
0.0036302499938756227,
0.1042097... | [
[
5.879716873168945,
0.055052999407052994,
3.7520110607147217
],
[
0.055052999407052994,
5.054272174835205,
0.6843439936637878
],
[
3.7520110607147217,
0.6843439936637878,
2.718597888946533
]
] | true | null | null | null | null | null | 0.602954 | 0.37911 | null | CO_1034346003530039905785792 | 1034346003530039905785792972138247546855938063741031384661214967977862326547502366880746878015153624491252181679576164168045585619450311306719068394639649 | 11970415092491483081729822966440254637975030891917003754657986801913594749453224766546190167023700419931284912520750171251953873433577166915896541878576521 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
2.402651071548462,
0,
8.008835792541504
]
] | [
[
1.7598689794540405,
1.5736329555511475,
2.3072919845581055
],
[
9.753692626953125,
2.195158004760742,
5.833168983459473
],
[
2.750727891921997,
6.457211971282959,
1.9018909931182861
],
[
1.7481930255889893,
5.751580238342285,
5.307045936584473
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_3_mp-22692_elastic_B222_dist03_10_157_ssschf_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8908/MD_5413397700066323948448908.json | null | {"materials-project-id": "mp-22692", "temperature": 157, "hash": "541339770006632394844890837948835325537567465684817191251079469064271688687607837373577383014621602361403303233674154250616858401306023016893713534805626", "id": "MD_5413397700066323948448908"} | {"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_4853099087645063611026044 | 4853099087645063611026044455783357150110874218043494602968364406940590370567329503048307370971555654426215792617924961003161676705594724892067999342992460 | 2025-04-16T18:57:59 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -115.259377 | [
[
-0.047003988176584244,
-0.1326020061969757,
0.02416319027543068
],
[
0.17510825395584106,
-0.033289410173892975,
0.10036235302686691
],
[
0.20775142312049866,
0.029574749991297722,
0.14441147446632385
],
[
-0.00809531006962061,
0.2474949061870575,
0.1720... | [
[
3.62294602394104,
0.31204700469970703,
-0.09767899662256241
],
[
0.31204599142074585,
3.530906915664673,
0.369392991065979
],
[
-0.09767899662256241,
0.369392991065979,
3.59112811088562
]
] | true | null | null | null | null | null | 0.596634 | 0.272936 | null | CO_1273036145203160012071957 | 12730361452031600120719573661214917234550207669975069953654327458519423949509911452673677507397407364306656895036868590197125194306325991980926602732950364 | 2656360779949082551833721841646756861111512417965443707164043249132686129769874030292778645182633625560161737780929823501453748647840406616404469706500328 | [
[
10.245073318481445,
0,
0
],
[
0,
10.245073318481445,
0
],
[
0,
0,
10.245073318481445
]
] | [
[
0.31592801213264465,
0.2598710060119629,
0.1913830041885376
],
[
2.5843191146850586,
3.0038158893585205,
9.848326683044434
],
[
9.804093360900879,
2.687138080596924,
2.613637924194336
],
[
2.600166082382202,
8.982551574707031,
2.6639249324798584
],
[... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_0_mp-20483_interstitials_FCC2_crowdion_157_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9017/MD_4160231086597448913319017.json | null | {"materials-project-id": "mp-20483", "temperature": 157, "hash": "4160231086597448913319017209307298302697488380098242674284552574665608300205260724004809568608406194079168794686872148286679042233178135486747385671400424", "id": "MD_4160231086597448913319017"} | {"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_4855594731949236338493002 | 4855594731949236338493002454473579430865995142502821436560389089542295891408343415483406736551442762620897399334716711469141623822486482798418414214795397 | 2025-04-16T15:42:26 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -12.216349 | [
[
-0.029444269835948944,
10.98940658569336,
-0.7551582455635071
],
[
-0.39530065655708313,
11.192469596862793,
-1.2503541707992554
],
[
0.6133367419242859,
-11.398959159851074,
-0.9231953620910645
],
[
-0.019608890637755394,
-11.427094459533691,
-0.6285501... | [
[
252.08787536621094,
-0.9439319968223572,
1.5144129991531372
],
[
-0.943930983543396,
152.95367431640625,
-0.8498650193214417
],
[
1.5144129991531372,
-0.8498650193214417,
26.70197868347168
]
] | true | null | null | null | null | null | 12.238156 | 11.376724 | null | CO_2563123686338198996860831 | 2563123686338198996860831777574431033296760770995425200147994289664264267245915172670420570186246751929604316957401803082793736352478851891080929830340662 | 6350265716436665973139703537153129536960882212127638997065463018424947386073208885713860518368956131722257544275174901010578640112816673065733728518637423 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
4.416062831878662,
0
],
[
3.642307996749878,
1.4720220565795898,
12.124713897705078
]
] | [
[
6.54463005065918,
3.730433940887451,
4.703090190887451
],
[
8.378174781799316,
4.762944221496582,
10.77121353149414
],
[
4.712863922119141,
2.266977071762085,
4.721476078033447
],
[
6.542634010314941,
3.3076529502868652,
10.783476829528809
],
[
1... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_4_mp-1057273_elastic_B222_dist03_3_ssschf_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"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_4857202989855412327576346 | 4857202989855412327576346226247037191388680478079203587047597899339578940624425244496790531727434916448349004363542224403109894610011927884180444268135360 | 2025-04-16T15:43:51 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -106.665237 | [
[
0.1491095870733261,
-0.09483557194471359,
-0.05522532016038895
],
[
0.14912967383861542,
-0.09485278278589249,
-0.05518807843327522
],
[
-0.1964445263147354,
0.42300137877464294,
-0.3873457610607147
],
[
-0.1964278370141983,
0.42298629879951477,
-0.38730... | [
[
-24.243270874023438,
-5.135893821716309,
-0.8689330220222473
],
[
-5.135893821716309,
-15.469795227050781,
-3.295846939086914
],
[
-0.8689339756965637,
-3.295846939086914,
-9.49937915802002
]
] | true | null | null | null | null | null | 0.66534 | 0.40438 | null | CO_7342107685948619176595314 | 7342107685948619176595314743534148227626695328328177915788931744631886250755575513395051150435570025069718187157779336495288723481002270882813636939704679 | 7291112508234121994274724321017038046494240291387083698866671227102380847912278523572793195971231359375924374482288335608725008240465351417266079157740031 | [
[
9.26616096496582,
0,
0
],
[
-4.633080005645752,
-6.17287015914917,
0
],
[
0,
0,
-23.203739166259766
]
] | [
[
3.4744999408721924,
-0.07498200237751007,
-11.466777801513672
],
[
3.4744999408721924,
-0.07498200237751007,
-23.068647384643555
],
[
1.692546010017395,
-3.161417007446289,
-11.466777801513672
],
[
1.692546010017395,
-3.161417007446289,
-23.0686473846435... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_2_mp-1186444_elastic_B222_dist03_0_ssschf_8",
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_0_ssschf_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"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_4842316384705756847281305 | 4842316384705756847281305884374977547221966211417616561072741917409546291830383002648569273433131749081027846110730484923063587418966522132748156561655373 | 2025-04-16T21:43:25 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -52.809704 | [
[
-0.15080444514751434,
-0.12875504791736603,
0.15336862206459045
],
[
-0.17084239423274994,
-0.3979646861553192,
-0.21811836957931519
],
[
0.38475364446640015,
-0.3141704201698303,
0.16821327805519104
],
[
-0.4252029359340668,
0.18867461383342743,
0.26828... | [
[
-4.723388195037842,
1.9735959768295288,
-0.8303470015525818
],
[
1.9735959768295288,
-1.174862027168274,
0.6592320203781128
],
[
-0.8303470015525818,
0.6592320203781128,
-3.8801140785217285
]
] | true | null | null | null | null | null | 1.036715 | 0.523909 | null | CO_5302128314881947728102978 | 5302128314881947728102978422387607872933347096247020431565523914837017088666741911413585190592825577811588015125542910857875951843710999586294416134703824 | 5367229046455995801577451439112888202021524271568832886380815850342299792350250732547150747323873124624447477650166362034344579496054417649197278923142515 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
8.201260566711426,
0
],
[
3.642307996749878,
2.7337539196014404,
12.124713897705078
]
] | [
[
6.7818827629089355,
3.8757519721984863,
4.831072807312012
],
[
8.199780464172363,
4.27108097076416,
11.274221420288086
],
[
8.209209442138672,
5.80662202835083,
2.7851250171661377
],
[
10.296175003051758,
6.5375142097473145,
10.484560012817383
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_4_mp-1057273_elastic_B222_dist03_2_630_ssschf_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3614/MD_9044144090366845288093614.json | null | {"materials-project-id": "mp-1057273", "temperature": 630, "hash": "9044144090366845288093614798835503522922275988716344504231204180748838698179805821285100727225421314731892521827985964566330997863548367320323051103220922", "id": "MD_9044144090366845288093614"} | {"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_4863655689152154766209767 | 4863655689152154766209767794084713195880999826172480561976737580458718785245287084875242219950358612451023835167279818895619040278494307692830126742621044 | 2025-04-16T18:32:29 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -111.273499 | [
[
0.19957230985164642,
-0.18055188655853271,
0.10247998684644699
],
[
0.0006782599957659841,
-0.06069476157426834,
0.06494516134262085
],
[
-0.10512778162956238,
0.08887562155723572,
0.04734569042921066
],
[
-0.10328931361436844,
0.11237587034702301,
0.105... | [
[
-4.812717914581299,
-0.7134619951248169,
-0.03125400096178055
],
[
-0.7134619951248169,
-6.296568870544434,
0.36298999190330505
],
[
-0.03125299885869026,
0.36298999190330505,
-6.8289079666137695
]
] | true | null | null | null | null | null | 0.506557 | 0.226427 | null | CO_5499742535131146951465633 | 5499742535131146951465633571478595995239629064462338281159119063503261715211726464655324652937620795170287459636356630787085056256859012450855413041122831 | 11368072037260892991376217435759709521786086259940470537982978482596438966039005905324166002746478218854620992473627783007398640749873286769591804027918906 | [
[
7.127816200256348,
0,
0
],
[
3.563908100128174,
6.17287015914917,
0
],
[
0,
0,
30.16486167907715
]
] | [
[
10.408482551574707,
5.738653182983398,
29.834901809692383
],
[
0.049991998821496964,
0.052726998925209045,
11.589605331420898
],
[
5.295802116394043,
2.525963068008423,
29.800264358520508
],
[
5.516993045806885,
3.062061071395874,
11.629351615905762
],... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter3_2_mp-1186444_elastic_B222_dist03_4_157_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6007/MD_4494083289374521161766007.json | null | {"materials-project-id": "mp-1186444", "temperature": 157, "hash": "4494083289374521161766007364110082777995153663735916081210872555972128605949441230063046292730589656083432799624180381839003255074920636199451096946166455", "id": "MD_4494083289374521161766007"} | {"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_4873911934992997674314922 | 4873911934992997674314922837422876089545561750846830266429506300535255093671098400243188876852406961212023353532362751263834368207936479843873735713973924 | 2025-04-16T18:43:44 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -110.076645 | [
[
2.4747579097747803,
2.4665300846099854,
-1.226731538772583
],
[
-1.4623740911483765,
2.7213737964630127,
2.7324986457824707
],
[
2.753727912902832,
-1.4563355445861816,
2.695472240447998
],
[
-0.028650600463151932,
-0.04773952066898346,
-0.00472935987636... | [
[
41.09833526611328,
3.9704809188842773,
4.844596862792969
],
[
3.9704809188842773,
40.693790435791016,
3.226278066635132
],
[
4.844597816467285,
3.226278066635132,
42.245304107666016
]
] | true | null | null | null | null | null | 4.124435 | 0.957109 | null | CO_1023648340737986375735277 | 10236483407379863757352779676731105364384853906726085745983049420492606705638120588297570446808999717465993803175573841834802516100589903056813758181131167 | 10060766041258298315710064138523769284855824477050609889146759849095733334990534269385109921186702379100552908771502889543884913428599197516708829645107202 | [
[
9.902000427246094,
0,
0
],
[
0,
9.902000427246094,
0
],
[
0,
0,
9.902000427246094
]
] | [
[
2.532454013824463,
2.5559940338134766,
9.850231170654297
],
[
0.016836000606417656,
2.5031609535217285,
2.5302560329437256
],
[
2.4882209300994873,
0.022204000502824783,
2.5553650856018066
],
[
4.947138786315918,
0.02801699936389923,
0.019266000017523766... | [
true,
true,
true
] | Pb33 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_0_mp-20483_interstitials_FCC2_db111_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"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_4872933197960148741659165 | 4872933197960148741659165628592104634490023367218886438501452842792209996434785209825537276821355819911997281522094379323968568181544427994424674734391853 | 2025-04-16T21:51:46 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -7.002385 | [
[
-0.02981450967490673,
11.949610710144043,
-0.7787516713142395
],
[
-0.5541970729827881,
12.332897186279297,
-1.26227605342865
],
[
0.9032943248748779,
-12.513169288635254,
-0.9132789373397827
],
[
0.05661341920495033,
-12.534884452819824,
-0.620984554290... | [
[
282.54705810546875,
-1.461711049079895,
1.391832947731018
],
[
-1.461711049079895,
159.02024841308594,
-1.0452749729156494
],
[
1.391832947731018,
-1.0452749729156494,
26.931739807128906
]
] | true | null | null | null | null | null | 13.514976 | 12.467117 | null | CO_1084898069001938030960112 | 10848980690019380309601128671494233073743434274842609886728943210163378047458481179498963421264947750726710509622293043091251065345517137081966774571695022 | 2339884199146604287631618196335696239692508853118701337458988618161420763837831675417555516778220322951674856354721321547716559140339271529961386377738952 | [
[
7.284615993499756,
0,
0
],
[
3.642307996749878,
4.416062831878662,
0
],
[
3.642307996749878,
1.4720220565795898,
12.124713897705078
]
] | [
[
6.544699192047119,
3.7041759490966797,
4.70483922958374
],
[
8.3793306350708,
4.735933780670166,
10.77396297454834
],
[
4.710943222045898,
2.294296979904175,
4.723412990570068
],
[
6.542500972747803,
3.3350911140441895,
10.784794807434082
],
[
10... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_4_mp-1057273_elastic_B222_dist03_3_ssschf_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4918/MD_4298541949066016602894918.json | null | {"materials-project-id": "mp-1057273", "hash": "4298541949066016602894918138863054242444702297682527921121145576855426253205047912927297935709019940806763529577212361750176899968002063804256191786893584", "id": "MD_4298541949066016602894918"} | {"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_4872419979506992204141319 | 487241997950699220414131901539197001710349904955386992755284724952087499624776032699834964091821856794212539364320300934404602707048059303284069616210756 | 2025-04-16T16:51:12 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -55.951427 | [
[
-0.0041224099695682526,
-0.03972193971276283,
0.24463044106960297
],
[
-0.10123676061630249,
-0.26920050382614136,
-0.1403161734342575
],
[
-0.06601642072200775,
-0.13752731680870056,
0.23423348367214203
],
[
0.08526644110679626,
0.02843119017779827,
-0.... | [
[
-8.81013011932373,
1.3763480186462402,
-2.3662190437316895
],
[
1.3763469457626343,
-4.796896934509277,
0.5879089832305908
],
[
-2.3662190437316895,
0.587909996509552,
-7.0958781242370605
]
] | true | null | null | null | null | null | 0.36543 | 0.206201 | null | CO_1065815177962806573422254 | 10658151779628065734222547751488331102280595566762217452365516179587751947598138208342701935275166865760018309647420955219181940892104627129731707607788599 | 8810566254955303942072280554936664415543909358417298317442489821068872021243267751014852110992494619114517789242837072184820664864678726926831073344234840 | [
[
7.6053619384765625,
0,
0
],
[
-1.9899009466171265,
6.042602062225342,
0
],
[
-3.198421001434326,
2.0142009258270264,
12.124713897705078
]
] | [
[
3.8279590606689453,
6.35196590423584,
4.93917179107666
],
[
-3.475512981414795,
7.858317852020264,
11.293503761291504
],
[
-0.21384400129318237,
3.1442320346832275,
3.796696901321411
],
[
0.19372400641441345,
4.345361232757568,
9.921943664550781
],
[... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter1_4_mp-1057273_elastic_B222_dist03_6_157_ssschf_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3945/MD_1551354890820179446633945.json | null | {"materials-project-id": "mp-1057273", "temperature": 157, "hash": "1551354890820179446633945269161965949360978591463735554477079777375355282572990272213653165168526829441887160149167779826747414497133576186676865772641305", "id": "MD_1551354890820179446633945"} | {"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_4883821097164620703600839 | 4883821097164620703600839866485141979972545039666429296242331952732031076023351066691554836008897203895393034159405790412028349323071894195150443980625327 | 2025-04-16T19:04:33 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -54.335293 | [
[
0.004656540229916573,
-0.055142611265182495,
-0.00812877994030714
],
[
0.28217923641204834,
0.01500692032277584,
-1.5177433490753174
],
[
0.0767611563205719,
-0.0367760993540287,
-0.10295681655406952
],
[
0.2983610928058624,
-0.1728673130273819,
-1.58303... | [
[
-2.892512083053589,
-0.10680899769067764,
-4.208800792694092
],
[
-0.10680799931287766,
9.811270713806152,
0.41822299361228943
],
[
-4.208800792694092,
0.41822299361228943,
12.88521957397461
]
] | true | null | null | null | null | null | 1.720756 | 0.807277 | null | CO_1096775285128348678001249 | 1096775285128348678001249977838984641721068688327371250223089913483011814954459255869009654699211226132524288288825182265859792432804077994178208312617512 | 11354453909558408000835316490859908977666549645517147604197841576899109872396515128196320634743553345730713965707408194894408332528552634897876140511883561 | [
[
8.008835792541504,
0,
0
],
[
0,
8.008835792541504,
0
],
[
-2.402651071548462,
0,
8.008835792541504
]
] | [
[
2.002603054046631,
2.021944999694824,
1.9836519956588745
],
[
2.0407040119171143,
1.9854320287704468,
5.955814838409424
],
[
1.97188401222229,
6.042746067047119,
2.015902042388916
],
[
2.00640606880188,
6.0244011878967285,
5.967659950256348
],
[
... | [
true,
true,
true
] | Pb16 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_3_mp-22692_elastic_B222_dist03_11_ssschf_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7370/MD_9333374068628620670627370.json | null | {"materials-project-id": "mp-22692", "hash": "9333374068628620670627370462947927221293441062374905814648084432977872035415094077775471005469168769322816698781386115705191203409732106762127534452025292", "id": "MD_9333374068628620670627370"} | {"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_4892192830224285108697398 | 4892192830224285108697398810401973902665877898330393443431128026903902741181591502165152061092789479739627251050608665240364019840932901282216597517403078 | 2025-04-16T17:50:49 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -111.314949 | [
[
-0.017839090898633003,
0.02676939032971859,
-0.15631167590618134
],
[
-0.1826726347208023,
0.07708250731229782,
-0.06934548169374466
],
[
0.06676658242940903,
-0.09701461344957352,
-0.2174132764339447
],
[
-0.11624403297901154,
0.05614180117845535,
-0.22... | [
[
-2.4201819896698,
-0.8595589995384216,
0.22377899289131165
],
[
-0.8595589995384216,
-4.997926235198975,
-2.763382911682129
],
[
0.22377899289131165,
-2.763382911682129,
6.571287155151367
]
] | true | null | null | null | null | null | 0.621887 | 0.259135 | null | CO_2452742536844485178611621 | 2452742536844485178611621591141511694446080581478082241033562219807795219655780675969581095062166619200168202821683046974555833896545364911304021296323801 | 11760898425972873497423996790328349856615307636557476269719270428938481650571609257850379227628143306033269614306207007673413037922985094757050883897386994 | [
[
7.127816200256348,
0,
0
],
[
-3.563908100128174,
-6.17287015914917,
0
],
[
0,
0,
-30.16486167907715
]
] | [
[
3.4813120365142822,
-0.02437499910593033,
-11.509222984313965
],
[
3.5471889972686768,
-0.11273200064897537,
-23.06960678100586
],
[
1.6246930360794067,
-3.0732500553131104,
-11.430329322814941
],
[
1.6835730075836182,
-3.1103999614715576,
-23.0402050018... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T630_2_mp-1186444_elastic_B222_dist03_4_ssschf_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0568/MD_3001303209448573977890568.json | null | {"materials-project-id": "mp-1186444", "hash": "3001303209448573977890568864012358564332685967289152378865757614081321139331635749108357249258422239209908994494832818753777169890397878707599282006188364", "id": "MD_3001303209448573977890568"} | {"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_4895242605826515535097917 | 4895242605826515535097917723634736546617795894349661458246680507397953342142494636903000458287624994656059831738966671363869428893845784109039104741593238 | 2025-04-16T15:44:29 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | 17.38003 | [
[
0.03164413943886757,
14.636287689208984,
0.019796200096607208
],
[
-0.016189269721508026,
14.68707275390625,
0.0009244399843737483
],
[
-0.025986019521951675,
-19.748733520507812,
0.01907495968043804
],
[
-0.02761049009859562,
-19.832229614257812,
0.0137... | [
[
250.24111938476562,
-0.07486099749803543,
-0.00021499999274965376
],
[
-0.07485999912023544,
685.5419311523438,
-0.4429819881916046
],
[
-0.00021600000036414713,
-0.4429819881916046,
250.2421112060547
]
] | true | null | null | null | null | null | 19.996246 | 17.152063 | null | CO_3431808996620406208893171 | 3431808996620406208893171896818034522793683955711302773012194015294006625511186311259157809512865367946303422628447025801227422958285302685132470925657508 | 12316587131032834366461385755720838355917209353414079663676971917399610069425882530740144101763133697296620803539060985545362976016974082297557120326348071 | [
[
10.101067543029785,
0,
0
],
[
0,
7.0707478523254395,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
0.00039999998989515007,
0.058316998183727264,
10.099751472473145
],
[
0.002764000091701746,
0.055291999131441116,
5.050588130950928
],
[
10.098552703857422,
4.980241775512695,
0.0016139999497681856
],
[
10.100775718688965,
4.978524208068848,
5.0517430305... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_0_mp-20483_elastic_B222_dist03_3_ssschf_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7541/MD_6866523180437286195697541.json | null | {"materials-project-id": "mp-20483", "hash": "6866523180437286195697541122528904205882048076310189769267922105468108335206301667425705564681416167762367760677175893354945966844463054070917376323690265", "id": "MD_6866523180437286195697541"} | {"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_4897350650136369115982951 | 4897350650136369115982951130266189824333919082071870732514053220793649249245233839841604739314049758545184062378153618158663918037874631453300786181003165 | 2025-04-16T18:01:36 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -48.059998 | [
[
0.30852165818214417,
-0.09491638094186783,
0.21879222989082336
],
[
0.14958152174949646,
0.16876237094402313,
0.017095500603318214
],
[
0.5454457998275757,
-0.1015060693025589,
-0.31325069069862366
],
[
0.30449873208999634,
0.3229036033153534,
-0.0478286... | [
[
-2.0124669075012207,
2.0881481170654297,
1.5022170543670654
],
[
2.088149070739746,
-2.384476900100708,
0.2530759871006012
],
[
1.5022180080413818,
0.2530759871006012,
-2.3214070796966553
]
] | true | null | null | null | null | null | 0.637135 | 0.361003 | null | CO_4567318446745595318223699 | 4567318446745595318223699300111448465513917699858421615752440507611204473886883350547345631239119143749502363915784189726780922389411024044836344963071559 | 13405573672360593152296536420805639885835083607124129741361174815843730649374763376776696983332157167142920098277155249665733752410993694084875165184560591 | [
[
10.002742767333984,
0,
0
],
[
5.001370906829834,
8.662630081176758,
0
],
[
5.001370906829834,
2.887542963027954,
8.167205810546875
]
] | [
[
7.493350982666016,
2.9558351039886475,
6.648291110992432
],
[
7.50966215133667,
5.760161876678467,
2.5947670936584473
],
[
9.95461654663086,
7.286680221557617,
6.744880199432373
],
[
10.030802726745605,
1.45579195022583,
2.6315228939056396
],
[
1... | [
true,
true,
true
] | Pb15 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter0_T157_6_mp-1247117_vacancies_Vac_0_ssschf_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4092/MD_1218291452804402481394092.json | null | {"materials-project-id": "mp-1247117", "hash": "12182914528044024813940928716750893237839408544169547812587215626860074463621648924578423738022975358396567058300116262658817131901840220118625831493410154", "id": "MD_1218291452804402481394092"} | {"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_4897586455808123144337636 | 4897586455808123144337636110314250241836520601636077969641843448872639942692737287888331905360108968399100018428741695131678481624788421039393113813238730 | 2025-04-16T15:42:57 | DS_k065jfggbq43_0 | 1 | VASP | DFT-PBE | -103.662468 | [
[
-1.1598682403564453,
-0.7579488754272461,
-0.2070467174053192
],
[
0.35530000925064087,
-0.22235190868377686,
-0.16530674695968628
],
[
-2.956690788269043,
0.06736408174037933,
-0.1420261263847351
],
[
-0.6273369193077087,
0.04440392926335335,
-0.0889173... | [
[
54.365623474121094,
-9.144000053405762,
-2.8127939701080322
],
[
-9.144000053405762,
47.004337310791016,
-0.7487450242042542
],
[
-2.8127939701080322,
-0.7487450242042542,
47.436424255371094
]
] | true | null | null | null | null | null | 2.960866 | 1.265281 | null | CO_5548932409854481893540790 | 554893240985448189354079007377332630497113031806173332718425598458554026940909428330378481240084912839394090047484860435202871500882796932044427329040890 | 8122596612692272501272032745907479852225976593383558771710585812470562522790565031258088569008077450156163257620674186907026620746497516560004764781670316 | [
[
10.545825004577637,
0,
0
],
[
-2.9025208950042725,
9.675067901611328,
0
],
[
0,
0,
10.101067543029785
]
] | [
[
3.7413558959960938,
0.27471598982810974,
0.20476199686527252
],
[
0.18002399802207947,
9.018954277038574,
5.05230188369751
],
[
2.684765100479126,
5.093052864074707,
0.03907100111246109
],
[
1.9625979661941528,
4.0355000495910645,
5.220969200134277
],
... | [
true,
true,
true
] | Pb32 | Pb | A | [
"Pb"
] | [
1
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Pb_Pb_iter2_0_mp-20483_elastic_B222_dist03_7_630_ssschf_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7910/MD_9366125194156827136547910.json | null | {"materials-project-id": "mp-20483", "temperature": 630, "hash": "936612519415682713654791020803511302999482037991704040802076483130329460553407629134369906077935503913783414612083765329042119915110795257985393087959680", "id": "MD_9366125194156827136547910"} | {"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... |