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_4504724344363558977249814 | 4504724344363558977249814846767908395117846280380597989838323542080899305376294125744651675039550527678956866927222076356008662346570272689995079918880571 | 2025-04-16T18:21:55 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | 18.958057 | [
[
87.7250747680664,
0.12303096801042557,
0.06789129972457886
],
[
87.20404052734375,
-0.17938847839832306,
0.010587680153548717
],
[
88.93461608886719,
-0.0062778000719845295,
-0.027723809704184532
],
[
86.35295867919922,
0.1411847472190857,
0.018812829628... | [
[
1134.1328125,
-0.04134099930524826,
0.25287100672721863
],
[
-0.04134099930524826,
160.77101135253906,
0.0029100000392645597
],
[
0.25287100672721863,
0.0029100000392645597,
160.77210998535156
]
] | true | null | null | null | null | null | 88.950993 | 87.587943 | null | CO_3763963067517989977704853 | 3763963067517989977704853735616149768126155632877306282039945793307286246907449600256566227434469723095221433342928704827830113296463428464313424006061075 | 9853732228922001937921449227375805663872600347370636762178913923346506752776422232577584258154783433899647664868803528978480285530371891361167830227608209 | [
[
4.648727893829346,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.09025599807500839,
0.001749000046402216,
6.6395649909973145
],
[
0.09271200001239777,
6.6395769119262695,
3.3204290866851807
],
[
0.08754400163888931,
3.323657989501953,
0.0013859999598935246
],
[
0.0897509977221489,
3.3222579956054688,
3.3215301036834... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_1_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1050605530152154285166776 | 10506055301521542851667768249984555930468272476288113239484343518329146296371802024014564376539823338735847422960586186624974073168930608590704427145865623 | 2025-04-16T16:55:51 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -156.428696 | [
[
-0.05458740144968033,
1.7896451950073242,
1.6042548418045044
],
[
-0.5180643796920776,
2.6877384185791016,
1.1778647899627686
],
[
0.6714819073677063,
-0.6477764248847961,
-0.46943920850753784
],
[
0.03865411877632141,
-0.4214915931224823,
0.099401563405... | [
[
22.332496643066406,
-0.45357999205589294,
0.0616610012948513
],
[
-0.45357999205589294,
11.111955642700195,
8.130910873413086
],
[
0.0616610012948513,
8.130910873413086,
-4.994694232940674
]
] | true | null | null | null | null | null | 3.895027 | 1.818985 | null | CO_9656277587925824445433377 | 9656277587925824445433377474000263631557535323022208295546422260006241684747851362607608754823241985570883499686742937528794792891739493674008761457327589 | 5301469969374611748665773345387889188277995537673358800015536200608289533593377145839083675026964907196742225491193620316957951254861727095827626068678698 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
1.992311954498291
],
[
0,
0,
6.641039848327637
]
] | [
[
0.00037399999564513564,
0.07999400049448013,
6.620752811431885
],
[
0.06437999755144119,
6.638176918029785,
5.328084945678711
],
[
6.5714640617370605,
3.4028160572052,
6.677274227142334
],
[
6.628215789794922,
3.3662140369415283,
3.348647117614746
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_8_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1051295098631113964230972 | 10512950986311139642309729227568212290784374033846756557330514157504598256271514044570834103911651689023828578134080319175867371239716054766444619383458941 | 2025-04-16T21:43:25 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -151.490067 | [
[
0.04011714830994606,
-0.17379580438137054,
0.6880127787590027
],
[
-0.39295053482055664,
-0.1395883709192276,
0.526283323764801
],
[
-0.048024941235780716,
0.18698327243328094,
1.425920844078064
],
[
0.0847262293100357,
0.2914177477359772,
0.581233859062... | [
[
-42.531028747558594,
-2.834212064743042,
1.7370940446853638
],
[
-2.834212064743042,
-46.67730712890625,
-2.7688870429992676
],
[
1.7370940446853638,
-2.7688870429992676,
-40.57878494262695
]
] | true | null | null | null | null | null | 1.43893 | 0.821792 | null | CO_1239477164068416512280834 | 12394771640684165122808340083125095096906027732448009546492003203941313097854036916136350054102540877072374264430528596607092281486590163035028473746795888 | 5283709576253973687435979521282752744496727536641024657934749833359689534144784281419877900025346615554786700296751645497869210486074912425438710140435481 | [
[
6.204538822174072,
0,
0
],
[
-1.733036994934082,
5.9575910568237305,
0
],
[
0,
0,
10.459916114807129
]
] | [
[
1.3734649419784546,
1.469560980796814,
0.9951279759407043
],
[
1.3489320278167725,
1.3676669597625732,
6.005012035369873
],
[
0.5362610220909119,
4.41383695602417,
0.8771929740905762
],
[
0.4538060128688812,
4.293018817901611,
6.070243835449219
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_0_300_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1052096676683798039591223 | 10520966766837980395912233745180177837065131337543801038377368143710002975973896891031075112749407630565658083677032149395468536562656153906237735514149687 | 2025-04-16T21:51:00 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -316.83725 | [
[
-0.38612428307533264,
-0.3346894383430481,
0.6973640322685242
],
[
-0.527953565120697,
-0.2127905786037445,
0.28401339054107666
],
[
0.1844692975282669,
-0.2638170123100281,
0.21303780376911163
],
[
0.10424817353487015,
-0.2692936956882477,
0.62292271852... | [
[
-7.027582168579102,
-1.0654009580612183,
-0.15723499655723572
],
[
-1.0654009580612183,
-1.880957007408142,
-1.5296980142593384
],
[
-0.15723499655723572,
-1.5296980142593384,
-10.996413230895996
]
] | true | null | null | null | null | null | 1.568017 | 0.734682 | null | CO_9822946506620418889112190 | 9822946506620418889112190141304882277914981990692072184240817406668628547393862751145258584814149119984266185610262793174447898102267754488718854409497431 | 4802326123518115530872178705887530986520094606886627725636848277548609091692207223028010235371761343793824572126739420759562165239564190136709778040366024 | [
[
8.462052345275879,
0,
0
],
[
0,
8.83464241027832,
0
],
[
0,
-2.4315528869628906,
8.105175971984863
]
] | [
[
8.40678596496582,
0.19827699661254883,
7.43966007232666
],
[
0.2013310045003891,
1.4259719848632812,
3.428781032562256
],
[
8.388448715209961,
6.502870082855225,
1.2945829629898071
],
[
8.450501441955566,
5.245016098022461,
5.467079162597656
],
[
... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_9_300_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3149/MD_1060721547105265684003149.json | null | {"materials-project-id": "mp-8636", "temperature": 300, "hash": "10607215471052656840031490997059533313798759316669415955773353131623765729171456524186559826380778016818841435680244426285634101727807798970869489461544384", "id": "MD_1060721547105265684003149"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1015408017667171572744958 | 10154080176671715727449585730012297297871131256002848278129504793292492829393099907014817300086777117537099184355712989497567143561077580391683979338778781 | 2025-04-16T18:30:26 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -1.337511 | [
[
2.5742979049682617,
-4.1407294273376465,
-30.50735855102539
],
[
-0.22910313308238983,
0.07388859987258911,
-12.274687767028809
],
[
-3.181835651397705,
-1.0484874248504639,
-33.14653015136719
],
[
0.12585969269275665,
-0.08594387024641037,
-12.083384513... | [
[
452.729736328125,
-0.9580240249633789,
-0.46765199303627014
],
[
-0.9580240249633789,
443.7379150390625,
2.031008005142212
],
[
-0.46765199303627014,
2.031008005142212,
305.4730529785156
]
] | true | null | null | null | null | null | 33.787159 | 22.440143 | null | CO_1300955433547902393379918 | 13009554335479023933799182101290806070121267034773541907586925097601934066119149137252839796731505845634295040653936285239307184114358619334861410271822923 | 8505438876986002751665757767170123607405688855186751975233653940745620726408200872338862045311344997163857127100707040703066246526941230395228093251646427 | [
[
2.8187739849090576,
-4.88225793838501,
0
],
[
2.8187739849090576,
4.88225793838501,
0
],
[
0,
0,
7.203826904296875
]
] | [
[
1.4102849960327148,
0.8222259879112244,
1.2429749965667725
],
[
1.4232009649276733,
0.8055350184440613,
6.4188151359558105
],
[
2.802738904953003,
3.272073984146118,
1.2582969665527344
],
[
2.8160769939422607,
3.2645609378814697,
6.425043106079102
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_5_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1052523692514340170717880 | 10525236925143401707178809119670788433048677886283513778373087033406121146466056919458239517121290537767454191517464951696981317725880395781223299506909755 | 2025-04-16T21:43:25 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -156.175995 | [
[
1.7759405374526978,
-0.3088119626045227,
3.421891689300537
],
[
-0.04937202110886574,
0.09689909964799881,
-0.08224259316921234
],
[
1.6331461668014526,
-0.4382072687149048,
2.781975507736206
],
[
0.05917200818657875,
-0.1704515814781189,
0.1300547868013... | [
[
-7.055254936218262,
-0.1431339979171753,
9.084872245788574
],
[
-0.1431339979171753,
21.66121482849121,
-0.1313219964504242
],
[
9.084872245788574,
-0.1313219964504242,
12.033731460571289
]
] | true | null | null | null | null | null | 3.867644 | 1.89238 | null | CO_4939841853555021631263225 | 4939841853555021631263225071138959156018286121326724110672071091995304036660682607744350194792407228942142169250709524359588139901908258749946542838156974 | 4406204296311439287091041694935025927744724134896355816451045737909738681391220990498063573081890788937101428134176820840690902089137676175879897079785127 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
1.992311954498291,
0,
6.641039848327637
]
] | [
[
1.9945590496063232,
0.01335499994456768,
6.633738040924072
],
[
6.6601128578186035,
6.629837989807129,
3.319873094558716
],
[
6.622457981109619,
3.344496965408325,
0.01450899988412857
],
[
6.63742208480835,
3.3338170051574707,
3.3283660411834717
],
[... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_10_1",
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_10_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1015596393593405218479039 | 10155963935934052184790392459767804515742710546252007122214634062265513883727619490045043393620256623162672118731048104040916003370177492686266295741578872 | 2025-04-17T18:48:22 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -297.036377 | [
[
2.8032801151275635,
-2.9458343982696533,
0.00011082000128226355
],
[
2.803309202194214,
-2.9460456371307373,
0.0002938699908554554
],
[
4.312758445739746,
0.6982848644256592,
0.00045950000640004873
],
[
4.313093662261963,
0.6980296969413757,
0.0007600400... | [
[
-26.441896438598633,
-0.0012890000361949205,
-0.005739999935030937
],
[
-0.0012890000361949205,
45.43354415893555,
-0.0012019999558106065
],
[
-0.005739999935030937,
-0.0012019999558106065,
41.5914421081543
]
] | true | null | null | null | null | null | 4.369213 | 2.526577 | null | CO_1294434229708903864020323 | 12944342297089038640203230177950708681104114789064430654525382827993835171930036202375073624309005976040551157950256602171116232943212165162105637294940406 | 11319114854080025014922112447268439190422642884015437824935789994447236004642633747317332145501545044028763012861220338698259527803187571360100563015037762 | [
[
7.700467109680176,
0,
0
],
[
0,
11.000667572021484,
0
],
[
0,
0,
8.462052345275879
]
] | [
[
0,
0,
0
],
[
0,
0,
4.2310261726379395
],
[
0,
4.2310261726379395,
0
],
[
0,
4.2310261726379395,
4.2310261726379395
],
[
4.2310261726379395,
0,
0
],
[
4.2310261726379395,
0,
4.2310261726379395
],
[
4.231026172637939... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_2_mp-8636_elastic_B222_dist03_2_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1053347459305940321823940 | 10533474593059403218239405224803381538569496169933160722077749591393292193863434068027574026482463577566177638553248982657319880900211496120938042312466693 | 2025-04-16T18:09:42 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -305.943756 | [
[
-1.9366096258163452,
-0.25700074434280396,
2.813070297241211
],
[
-0.1859186440706253,
0.2245796024799347,
-0.11537625640630722
],
[
-1.403212308883667,
0.12505780160427094,
1.4930354356765747
],
[
-0.0716027170419693,
-0.16487325727939606,
0.09933613240... | [
[
-9.267227172851562,
0.41952699422836304,
-25.842092514038086
],
[
0.41952699422836304,
-14.494861602783203,
1.454030990600586
],
[
-25.842092514038086,
1.454030990600586,
65.18492126464844
]
] | true | null | null | null | null | null | 4.095067 | 1.726468 | null | CO_2225185417463625355860209 | 2225185417463625355860209030097543576768092766312209889235853327864475669599156749771709849763254315117339684177626498957905185058072829634866895813532779 | 10567935590513268632055431015163458785089491558430138394506193421298758808050379328649109651639443514170527273621388041609613384013916029061711260165571032 | [
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
-2.5386159420013428,
0,
8.462052345275879
]
] | [
[
5.920415878295898,
0.026774000376462936,
8.453742027282715
],
[
0.04088599979877472,
8.440692901611328,
4.231821060180664
],
[
8.418562889099121,
4.27923583984375,
0.03347000107169151
],
[
-0.0038419999182224274,
4.257730960845947,
4.248724937438965
],... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_2_mp-8636_elastic_B222_dist03_11_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4541320111424215645636100 | 4541320111424215645636100682127889995229452466050870348532309970158909034290355505420927154942740478035881679858501992863083926372960589548299353874506188 | 2025-04-16T16:33:14 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -138.59584 | [
[
3.1671459674835205,
-0.7595264911651611,
4.949321269989014
],
[
1.3370367288589478,
0.8723121285438538,
-1.0643577575683594
],
[
1.541152000427246,
-0.5708814263343811,
3.7965755462646484
],
[
0.47569701075553894,
-2.3623549938201904,
-0.8652762770652771... | [
[
143.99658203125,
3.9783101081848145,
0.040780000388622284
],
[
3.9783101081848145,
111.32167053222656,
1.7127790451049805
],
[
0.040780000388622284,
1.7127790451049805,
100.57782745361328
]
] | true | null | null | null | null | null | 6.706994 | 4.427818 | null | CO_7827448995070904306826964 | 7827448995070904306826964057880886761430571495489539881769603948356178955149037198834342638792847871700212967799814590841191488205151222186670581826516719 | 9863126368788433411534435609583501304573990672885477382256997138717748313758719936210411626409582460589062950380405854843726944718652663972521433811637096 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.5993399620056152,
0.8913670182228088,
1.4383000135421753
],
[
1.6052149534225464,
0.7914050221443176,
6.531649112701416
],
[
2.7940449714660645,
3.35673189163208,
1.557278037071228
],
[
2.8545310497283936,
3.296910047531128,
6.562759876251221
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_5_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4561130826950695600570949 | 456113082695069560057094962053310411967183017416151384820850775656302786710010765880080074117652062096572323588985870437270129842570354421632056565922060 | 2025-04-16T17:07:03 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -167.888962 | [
[
-0.11728198081254959,
-0.4234432578086853,
0.06971613317728043
],
[
0.5626186728477478,
-0.1293785721063614,
-0.2127469927072525
],
[
0.13469798862934113,
-0.4773035943508148,
0.6097105741500854
],
[
-0.009409179911017418,
0.48726794123649597,
-0.5822758... | [
[
-8.071775436401367,
6.621027946472168,
-6.01295280456543
],
[
6.621027946472168,
-7.890199184417725,
-6.120909214019775
],
[
-6.01295280456543,
-6.120909214019775,
-6.676680088043213
]
] | true | null | null | null | null | null | 2.599801 | 1.003202 | null | CO_2237928356130090589792593 | 2237928356130090589792593398026478654056414162363435484131378944152018622796261818939439610375088434372465019411250426319629646012676029133421369044077464 | 5540964817287172031780428384077489021746360540697698777470272082361818778664380772901385924570257039959638431431239361238441107656855013387123502906341161 | [
[
6.888814926147461,
0,
0
],
[
0,
6.888814926147461,
0
],
[
0,
0,
6.888814926147461
]
] | [
[
2.7647199630737305,
2.871535062789917,
0.7778880000114441
],
[
4.443082809448242,
1.1644799709320068,
5.990994930267334
],
[
6.201809883117676,
2.847709894180298,
0.7886589765548706
],
[
1.1083500385284424,
4.5531392097473145,
6.136552810668945
],
[
... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_interstitials_BCC2_db111_300_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7801/MD_6181352226882142026027801.json | null | {"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4538377140152795095133885 | 453837714015279509513388568562171166284571934416330088590059373562951372570151663714637511711550025460594317320797462817625004392873907808198966023352518 | 2025-04-17T17:45:49 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -157.728439 | [
[
0.6554312705993652,
-0.44806545972824097,
0.3654426336288452
],
[
-0.9764274954795837,
0.5745333433151245,
0.21124164760112762
],
[
0.7944592237472534,
-0.4674244821071625,
-0.3345944881439209
],
[
0.2585446834564209,
-0.19203424453735352,
-0.09822852164... | [
[
19.623018264770508,
1.961521029472351,
1.8494559526443481
],
[
1.961521029472351,
16.789796829223633,
-0.6139090061187744
],
[
1.8494559526443481,
-0.6139090061187744,
14.384403228759766
]
] | true | null | null | null | null | null | 1.679526 | 1.0006 | null | CO_1129814911994856406620555 | 11298149119948564066205559314984877584202982398286670305172094137835943752035150386373601342168087833501147408443574922478858327478863360017250860626763094 | 7633556232171701991675684087693851271368573548067294740654085555766084147101211735851978924267262520657439108392324101314767142515363515109145706629672951 | [
[
2.8187739849090576,
-4.88225793838501,
0
],
[
2.8187739849090576,
4.88225793838501,
0
],
[
3.087354898452759,
0,
10.291181564331055
]
] | [
[
1.4143019914627075,
0.8658009767532349,
1.2402169704437256
],
[
7.120823860168457,
0.7698349952697754,
6.430107116699219
],
[
2.738647937774658,
3.3509318828582764,
1.327576994895935
],
[
5.623394966125488,
-1.5737539529800415,
6.463428020477295
],
[... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_10_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4551732886886472959593815 | 4551732886886472959593815811906563371089981020155240482704941120687813194872627275637445534421789065638972394887624609256359430700553941406576889567270374 | 2025-04-16T20:38:45 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -9.887999 | [
[
-9.799999816095806e-7,
2.7999999474559445e-7,
2.999999892949745e-8
]
] | [
[
-0.34757000207901,
-0.000007999999979801942,
-0.000006000000212225132
],
[
-0.000007999999979801942,
-0.3475640118122101,
-0.000004999999873689376
],
[
-0.000006000000212225132,
-0.000004999999873689376,
-0.34755799174308777
]
] | true | null | null | null | null | null | 0.000001 | 0.000001 | null | CO_3306817342802894032009375 | 3306817342802894032009375914382348499445330579070920933289113882394315253736324680394203995506307238149721036139588588119418422160846062580103654968801149 | 4118503392593216224530311650304368622675354801094068373943228945818764431542588678181508017913953664834511867116920712598881549956628390639947797785747068 | [
[
2.9917869567871094,
0,
0
],
[
1.495893955230713,
2.5909640789031982,
0
],
[
1.495893955230713,
0.8636549711227417,
2.442784070968628
]
] | [
[
0,
0,
0
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_2_mp-8636_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4543514488722782569277672 | 4543514488722782569277672442021742517097473531883393711945631774100245779887892006354950107154576202243341320269952828582936933771868804656603700029212201 | 2025-04-16T19:07:32 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -164.607132 | [
[
0.4087188243865967,
0.2461765557527542,
0.7139103412628174
],
[
-0.3946608901023865,
0.18443787097930908,
-0.04113005846738815
],
[
-0.08665381371974945,
0.07901374250650406,
0.22700312733650208
],
[
0.1390104442834854,
-0.12228350341320038,
-0.103415437... | [
[
34.819881439208984,
16.193309783935547,
-15.945483207702637
],
[
16.193309783935547,
35.28266143798828,
-16.204689025878906
],
[
-15.945483207702637,
-16.204689025878906,
35.113887786865234
]
] | true | null | null | null | null | null | 9.333888 | 1.721492 | null | CO_1015411305015422761901952 | 10154113050154227619019521096069850449041223365739658111920286175685380992268990822212016955466232144203149015182536870189785004626353728331246802577206957 | 7743489911453593002181726158465502630022852857201112401050707255226486225230830154984516628487223795381144618148906645368426877447265841565342185851224466 | [
[
6.639999866485596,
0,
0
],
[
0,
6.639999866485596,
0
],
[
0,
0,
6.639999866485596
]
] | [
[
1.6633989810943604,
1.6783050298690796,
1.6569679975509644
],
[
3.3395309448242188,
6.628996849060059,
0.0016039999900385737
],
[
4.954830169677734,
1.6920069456100464,
1.6771550178527832
],
[
6.636381149291992,
3.335127115249634,
0.010758999735116959
... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_interstitials_BCC2_db111_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1016887114953719359629836 | 10168871149537193596298361896171194801974663462566354783716000560858492033198453813338281816149084873690592569386253744159287985261011422637426483697563214 | 2025-04-16T16:29:44 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -143.267975 | [
[
-0.9693647623062134,
-0.6913452744483948,
0.7667012214660645
],
[
-0.7421489953994751,
0.23791493475437164,
-2.1408755779266357
],
[
0.7383350133895874,
0.3502950072288513,
-0.8250033855438232
],
[
0.15437202155590057,
-0.24219530820846558,
-1.8615972995... | [
[
124.73434448242188,
5.224187850952148,
0.4499559998512268
],
[
5.224187850952148,
106.37773895263672,
-2.102376937866211
],
[
0.4499559998512268,
-2.102376937866211,
97.20317077636719
]
] | true | null | null | null | null | null | 3.16565 | 1.824508 | null | CO_6908570560424317855849809 | 6908570560424317855849809063906559229270970030201564409107980614131057571263544137632892765643600924467101074217793797523417629705560196722582331139653163 | 5301565121970493791601511449663255074421714988968701522775448954573633026022277998092886777602758530732821929418964062336080672713336856693592019994008973 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.6995619535446167,
0.891543984413147,
1.5603710412979126
],
[
1.6666549444198608,
0.800570011138916,
6.511232852935791
],
[
2.808008909225464,
3.3498079776763916,
1.685467004776001
],
[
2.8608078956604004,
3.2495410442352295,
6.550262928009033
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_9_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1054752259368868704784012 | 10547522593688687047840124673996169086346574984575471823338118135125423824128850564513771935597824820153709521932106596960300640224874470682806284964951407 | 2025-04-16T16:46:49 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -66.081482 | [
[
1.1677254438400269,
0.042310118675231934,
0.05591069906949997
],
[
1.26688814163208,
0.12787507474422455,
-0.08287034928798676
],
[
1.1843491792678833,
0.07315885275602341,
-0.012283380143344402
],
[
1.037139892578125,
-0.20826385915279388,
0.05832957848... | [
[
-25.35512351989746,
-0.18316300213336945,
-0.047846000641584396
],
[
-0.18316300213336945,
-23.937349319458008,
0.0027169999666512012
],
[
-0.047846000641584396,
0.0027169999666512012,
-24.24393653869629
]
] | true | null | null | null | null | null | 1.276019 | 1.175123 | null | CO_3840805589588799975221266 | 3840805589588799975221266977753928173016714154706978877716933755576603749111317310696918493484008894627610407373622732970263374149462109665254831782609128 | 8985682776249643034906366335272283569846152830624473779412183965719021608689329966683004600998383746335189215622907516436655882873529797515502059692113249 | [
[
7.513999938964844,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
0.003283000085502863,
0.013311999849975109,
5.761728763580322
],
[
0.034085001796483994,
5.753137111663818,
2.888982057571411
],
[
7.483344078063965,
2.9207119941711426,
0.017513999715447426
],
[
7.510891914367676,
2.9030330181121826,
2.9028499126434326
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_3_sc_elastic_B222_dist03_0_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1055204227319857593298433 | 10552042273198575932984334588982789100172277698342284845890517518574307619767864901404911395802577909909480019299084171064094154135307860292822775664866477 | 2025-04-16T18:16:02 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -149.625443 | [
[
0.9875975251197815,
-0.9046107530593872,
0.16289454698562622
],
[
0.16616618633270264,
-1.1291249990463257,
-0.16443723440170288
],
[
1.2190896272659302,
0.8751235008239746,
0.4164491891860962
],
[
0.2851778268814087,
0.9411307573318481,
0.53964233398437... | [
[
-11.080354690551758,
-8.849157333374023,
1.0386500358581543
],
[
-8.849157333374023,
-12.8359956741333,
2.0696659088134766
],
[
1.0386500358581543,
2.0696659088134766,
-12.404115676879883
]
] | true | null | null | null | null | null | 2.099562 | 1.097913 | null | CO_1302133738457705344575777 | 13021337384577053445757775514379610382416667629460422519309470462987844833196292825379880556705718523377512578455286690408881899050956495968760892593101413 | 8135908319480643852220689304714161345022138125677589284970264056588299134827760778953224062737978665906401422236252587272920882463233186245900387219435117 | [
[
6.641039848327637,
0,
0
],
[
0,
8.633352279663086,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
6.069499969482422,
0.3163520097732544,
0.10930299758911133
],
[
6.130086898803711,
0.47201699018478394,
3.3718760013580322
],
[
6.494753837585449,
3.391155958175659,
6.635003089904785
],
[
6.560516834259033,
3.3031890392303467,
3.2087490558624268
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_2_300_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7801/MD_6181352226882142026027801.json | null | {"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1016949890523670882991335 | 10169498905236708829913350473588911952285740724530632183146115732804015802977049818611342206274930039412872372953157038079611499637059432377737222461455727 | 2025-04-16T17:13:10 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -307.237091 | [
[
-2.5283405780792236,
2.5618247985839844,
1.3957674503326416
],
[
-1.072495698928833,
-1.0963798761367798,
0.8326552510261536
],
[
0.7803537845611572,
1.334660291671753,
0.24128490686416626
],
[
-0.23269155621528625,
0.8090774416923523,
0.8983697891235352... | [
[
17.924543380737305,
1.7742969989776611,
3.3554489612579346
],
[
1.7742969989776611,
5.787887096405029,
8.10527515411377
],
[
3.3554489612579346,
8.10527515411377,
21.049768447875977
]
] | true | null | null | null | null | null | 4.314525 | 1.990722 | null | CO_9155004856367282613826412 | 9155004856367282613826412333908062961608115250058306123373552686317310313984581023581883299254416354969289233301015043391345093130729083841513226746356136 | 13286123502479295951310733874382925487395930003314253663956724398164268110671617094564976437138707568035468880469661999171453785544454282097300399165448386 | [
[
8.83464241027832,
0,
0
],
[
-2.4315528869628906,
8.105175971984863,
0
],
[
0,
0,
8.462052345275879
]
] | [
[
0.07348500192165375,
6.764960765838623,
7.428016185760498
],
[
3.6943860054016113,
1.8058019876480103,
2.7796471118927
],
[
0.18411800265312195,
1.3871209621429443,
2.556351900100708
],
[
1.845816969871521,
3.571120023727417,
3.499100923538208
],
[
... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_7_2750_2",
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_7_2750_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2610/MD_9695700431225358294162610.json | null | {"materials-project-id": "mp-8636", "temperature": 2750, "hash": "9695700431225358294162610531726619815693770691002625532263050341003019413129442352998265800709286124634565530491049532059586090564251161341278648107844460", "id": "MD_9695700431225358294162610"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1054270626893955130386132 | 10542706268939551303861320498028922906651071164193865677776576192468504087657118334982994624134879753565442258974846350987703314184732833494673069357004090 | 2025-04-16T17:31:19 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -301.168945 | [
[
2.114487886428833,
-2.5742428302764893,
0.2433583289384842
],
[
2.08764386177063,
-2.079289197921753,
-0.15112361311912537
],
[
3.147956609725952,
0.3085610568523407,
-0.5276241898536682
],
[
3.190722703933716,
0.3500533401966095,
0.16591040790081024
]... | [
[
-32.723968505859375,
0.02818099968135357,
0.1268559992313385
],
[
0.02818099968135357,
31.757869720458984,
-0.27529698610305786
],
[
0.1268559992313385,
-0.27529698610305786,
28.342674255371094
]
] | true | null | null | null | null | null | 3.506201 | 1.924783 | null | CO_2845945602907482094198889 | 2845945602907482094198889844694839989324457510027817244047120937845703869319831685681234914507872437581414628523021868437975797700004751517722952518854968 | 9723637407949290504346403085692963951602009953307409907012207180119998158300121600767521474173231973262278599013841837724598251691045183548270212171129053 | [
[
7.700467109680176,
0,
0
],
[
0,
11.000667572021484,
0
],
[
0,
0,
8.462052345275879
]
] | [
[
0.04500799998641014,
10.97471809387207,
8.449295997619629
],
[
0.07177700102329254,
10.943014144897461,
4.230216026306152
],
[
0.0371830016374588,
4.274010181427002,
0.012563000433146954
],
[
0.06190900132060051,
4.258876800537109,
4.245041847229004
],... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_2_mp-8636_elastic_B222_dist03_2_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1054413540457110197887350 | 10544135404571101978873508131034651156197046996316331951657420189196957146223160038482539371948132512565310274241754435219981238570415136374155984327568829 | 2025-04-16T16:31:56 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -125.406502 | [
[
9.122523307800293,
1.0808194875717163,
10.837016105651855
],
[
6.651501178741455,
0.1914128214120865,
-0.09698750078678131
],
[
0.1956523060798645,
-2.529184103012085,
12.252379417419434
],
[
0.06672033667564392,
-3.682345151901245,
-0.38885292410850525
... | [
[
173.12271118164062,
0.3037460148334503,
0.11758799850940704
],
[
0.3037460148334503,
144.58734130859375,
7.2337188720703125
],
[
0.11758799850940704,
7.2337188720703125,
112.19961547851562
]
] | true | null | null | null | null | null | 14.401074 | 9.049511 | null | CO_6218603767566622020181701 | 6218603767566622020181701899097754521164567167021405215507278933280428118980630543256763844848806427395813007448301357431501692639788485302388740473903691 | 10339145959412839361246714159710037251598597143139381452290882907669976862412960608464553904240146510003471921918689114902133372594150141564295356409376399 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.47079598903656,
0.8378850221633911,
1.3453789949417114
],
[
1.468021035194397,
0.8221719861030579,
6.537426948547363
],
[
2.8556458950042725,
3.305783987045288,
1.363669991493225
],
[
2.8633649349212646,
3.3005969524383545,
6.539970874786377
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_11_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1016577567931489121575261 | 10165775679314891215752619314885519319434524485938736634488537475583425965912961227120563602734015674979495905753235155056420577725168576000574551017369014 | 2025-04-16T18:59:11 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -134.651321 | [
[
6.20032262802124,
4.127243995666504,
7.163645267486572
],
[
4.177043914794922,
5.284265518188477,
-1.7341241836547852
],
[
6.302608966827393,
-2.7553369998931885,
3.656550168991089
],
[
3.080207347869873,
-2.7993998527526855,
-1.10378897190094
],
[
... | [
[
130.90414428710938,
-2.105034112930298,
-0.40202298760414124
],
[
-2.105034112930298,
137.07290649414062,
0.11648699641227722
],
[
-0.40202298760414124,
0.11648699641227722,
129.13998413085938
]
] | true | null | null | null | null | null | 12.309986 | 6.94791 | null | CO_1172684545330892049858061 | 11726845453308920498580610824412160391544295909122390392105656021620176395204880411962031438754843211427930422222224559807499633883518754209540035645882541 | 7893126350865464005108656819000815710336525563097026991358057871534940587252342340898546895505656619552256220700946378435981631304329658977239800689291811 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.043345928192139
]
] | [
[
0.09588400274515152,
0.13841700553894043,
0.053553998470306396
],
[
0.11411099880933762,
0.0038789999671280384,
3.2975270748138428
],
[
6.014764785766602,
3.3872129917144775,
0.08129700273275375
],
[
0.01319899968802929,
3.351483106613159,
3.335011005401... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_5_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1016571116866275681187645 | 10165711168662756811876451743828552932448476042857285746402010478936457625595169836965471320395315081957072701050379450778637101108829945821886827526671936 | 2025-04-16T18:18:40 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -149.515366 | [
[
-0.564368724822998,
-0.35211119055747986,
-0.12768496572971344
],
[
-0.7765803337097168,
-0.09902066737413406,
-0.23408907651901245
],
[
0.929962158203125,
-1.4002517461776733,
-0.11306214332580566
],
[
0.3283643424510956,
-0.42521926760673523,
-0.316648... | [
[
-7.408430099487305,
-0.12099000066518784,
-0.32558301091194153
],
[
-0.12099000066518784,
-9.457921028137207,
-0.011099999770522118
],
[
-0.32558301091194153,
-0.011099999770522118,
-9.103739738464355
]
] | true | null | null | null | null | null | 1.684731 | 0.886901 | null | CO_7046536332523670623666348 | 7046536332523670623666348991927267028341736549282022941021380879771875302431617043289916953312375863829244289381046779660989668650506224594557140665149334 | 7694304342316542785717969153841800671996297600332957911875915514587551401421491317520833975865462284533663406282381436043244173693068555911362259712970743 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.08162999898195267,
0.0682229995727539,
3.3755879402160645
],
[
0.14233799278736115,
3.3409500122070312,
0.05286300182342529
],
[
6.589178085327148,
3.4743030071258545,
3.369765043258667
],
[
3.3170011043548584,
0.12512800097465515,
0.10530699789524078
... | [
true,
true,
true
] | Nb15 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_vacancies_Vac_0_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1053086956232637272441993 | 10530869562326372724419937195396182712683308110595497792357800084621654347170849017690407889690593296775345808585908953584506351068471345531490122916880552 | 2025-04-17T18:26:41 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -149.773224 | [
[
1.9070229530334473,
-0.032853610813617706,
-0.3250817358493805
],
[
-0.4724327325820923,
0.15507139265537262,
0.2709062099456787
],
[
0.26119282841682434,
0.9936695098876953,
0.052308980375528336
],
[
0.29360678791999817,
1.0235413312911987,
-0.241785883... | [
[
-5.332950115203857,
0.48118698596954346,
-1.1837249994277954
],
[
0.48118698596954346,
-36.53034210205078,
0.3715299963951111
],
[
-1.1837249994277954,
0.3715299963951111,
-32.61591720581055
]
] | true | null | null | null | null | null | 2.342294 | 1.359817 | null | CO_7697718914772997503136868 | 7697718914772997503136868431355052362426468631944314714939285545345352435844519083827270081975190498130316050405154607068834024951390639823074351841247428 | 6032494683248752209360265187933610019376248227790487639369571621085416763323215797753211876058378709508062129226575097227527087151964752509519193142550394 | [
[
2.607145071029663,
-6.4510111808776855,
0
],
[
2.607145071029663,
6.4510111808776855,
0
],
[
0,
0,
10.459885597229004
]
] | [
[
1.481016993522644,
0.9191539883613586,
1.2294549942016602
],
[
1.5970710515975952,
0.7530620098114014,
6.53361177444458
],
[
2.7287790775299072,
3.492732048034668,
1.378790020942688
],
[
2.8422799110412598,
3.421441078186035,
6.587691783905029
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_2_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1053057930308492718257042 | 10530579303084927182570428230438400368600863799464098489920473751561461430924203465428546708692549471902477345860844659839063596068789287526615174958419026 | 2025-04-16T17:50:49 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -150.049393 | [
[
0.09319280833005905,
0.48768365383148193,
-0.13265976309776306
],
[
0.2468574047088623,
-0.047032780945301056,
-0.05822470039129257
],
[
0.285599946975708,
-0.15503834187984467,
0.06477256864309311
],
[
0.28218874335289,
0.3595374524593353,
-0.0644002184... | [
[
-10.301416397094727,
0.041329000145196915,
0.03262700140476227
],
[
0.041329000145196915,
-9.879315376281738,
-0.034393999725580215
],
[
0.03262700140476227,
-0.034393999725580215,
-10.175196647644043
]
] | true | null | null | null | null | null | 0.558224 | 0.346469 | null | CO_2903240971997314690580005 | 2903240971997314690580005437669780099203892792542320762549948729804189741186796922450586930293594779084295298649243956833830757064740480777484834319540931 | 1723708678642245498759584625603875479722256229072464359668083040599092960095130940763344542715643638054905005414722085713986533387944516661834990284796511 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.04890799894928932,
0.02319999970495701,
3.4041929244995117
],
[
0.03740200027823448,
3.3799619674682617,
0.06390500068664551
],
[
0.024568000808358192,
3.398401975631714,
3.355086088180542
],
[
3.3505470752716064,
0.017333999276161194,
0.07578899711370... | [
true,
true,
true
] | Nb15 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 15 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_vacancies_Vac_0_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1016235538024704153956988 | 10162355380247041539569882914898027892649940372374763686618143964435152851062141357373737870391714050442353390891014245201424452844326247267016956415535537 | 2025-04-16T20:35:09 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -167.505783 | [
[
-1.7261158227920532,
-1.966519832611084,
-1.83107590675354
],
[
0.6588063836097717,
0.39010128378868103,
0.8694649338722229
],
[
0.47393789887428284,
0.06966473907232285,
0.8368105888366699
],
[
-1.0659376382827759,
0.4944535493850708,
-0.278252720832824... | [
[
-6.4039998054504395,
7.217230796813965,
7.497090816497803
],
[
7.217230796813965,
-7.673545837402344,
8.02380657196045
],
[
7.497090816497803,
8.02380657196045,
-6.546017169952393
]
] | true | null | null | null | null | null | 3.429448 | 1.168311 | null | CO_4355322901250242169447567 | 4355322901250242169447567454254973088478367600894579322853545251988738938062514803243420298232930042157032796548752109382981578196667218923907749897971007 | 13153640429850876261652981035781503775130760101774674277555541964195187942017218439280292298528494825265672337969290319069438545578865985548918238589322449 | [
[
6.890254974365234,
0,
0
],
[
0,
6.890254974365234,
0
],
[
0,
0,
6.890254974365234
]
] | [
[
4.492396831512451,
4.484416961669922,
4.217397212982178
],
[
0.14357100427150726,
0.1771010011434555,
0.0384880006313324
],
[
1.562072992324829,
5.074211120605469,
4.961069107055664
],
[
3.339858055114746,
6.732349872589111,
6.80104398727417
],
[
... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_interstitials_BCC2_crowdion_300_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7801/MD_6181352226882142026027801.json | null | {"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4590442614839467905931715 | 4590442614839467905931715146018765611111326630391483026676680107258347900767930518783601016652775089154647026632995323189023320448648406125278023111441734 | 2025-04-16T18:30:32 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -133.316864 | [
[
-5.600584983825684,
-1.7623995542526245,
3.874462366104126
],
[
0.4196719825267792,
-0.8619688749313354,
0.3727509677410126
],
[
0.00922525953501463,
0.6423854827880859,
6.1589531898498535
],
[
0.03558683022856712,
-1.2968522310256958,
3.530200481414795
... | [
[
144.5528106689453,
0.0045090001076459885,
-0.01693899929523468
],
[
0.0045090001076459885,
127.3408432006836,
-14.671262741088867
],
[
-0.01693899929523468,
-14.671262741088867,
118.21927642822266
]
] | true | null | null | null | null | null | 7.154937 | 4.132454 | null | CO_1401472729223467919310099 | 1401472729223467919310099434081587606827951181112347119723899821529938089417575331863868976190109835827359752852154950041863214879872017363300497845440364 | 6074052919150046955210324404832946454831234466763627404498053875164662810841671029111047951532446905167980944523128355556196817839420151921654566630661508 | [
[
2.607145071029663,
-4.515707969665527,
-1.3547120094299316
],
[
2.607145071029663,
4.515707969665527,
1.3547120094299316
],
[
0,
0,
9.518495559692383
]
] | [
[
1.801677942276001,
0.583083987236023,
1.6436890363693237
],
[
1.6235870122909546,
0.7651529908180237,
6.686577796936035
],
[
2.853811025619507,
2.9530460834503174,
1.8318569660186768
],
[
2.864327907562256,
3.159693956375122,
6.847970008850098
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_8_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4589265085435597487329948 | 4589265085435597487329948836266910471777861472338660298742120103107344037988325068516290262819059385519595380448260158776900592683523288603982616034254346 | 2025-04-16T20:40:07 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -149.361938 | [
[
0.512753963470459,
0.4495835304260254,
1.1887134313583374
],
[
-0.1611931473016739,
0.08297310024499893,
-0.024052970111370087
],
[
-0.4138312339782715,
0.9478959441184998,
0.48134857416152954
],
[
0.061070188879966736,
-0.039669230580329895,
-0.04578587... | [
[
69.80392456054688,
46.9774055480957,
-48.02360534667969
],
[
46.9774055480957,
68.96316528320312,
-47.638641357421875
],
[
-48.02360534667969,
-47.638641357421875,
71.25812530517578
]
] | true | null | null | null | null | null | 46.322445 | 11.108306 | null | CO_7071174468145722943018341 | 7071174468145722943018341351177569981837044007803632688233282126932985927355103000626865656641172270698237121323550948250068963520391848506255508613556941 | 3990601265988251971044875751717359956237001754498599293761810606130832127789248014503035483602213124625117437254289982170100455429270623638300425522272219 | [
[
6.639999866485596,
0,
0
],
[
0,
6.639999866485596,
0
],
[
0,
0,
6.639999866485596
]
] | [
[
1.6602530479431152,
1.6662449836730957,
1.656620979309082
],
[
3.3281331062316895,
6.635456085205078,
0.0006880000000819564
],
[
4.970905780792236,
1.6711009740829468,
1.6657609939575195
],
[
6.638381004333496,
3.3259999752044678,
0.004315999802201986
... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_interstitials_BCC2_db111_7",
"Nb_iter_al_Nb_iter1_0_mp-75_interstitials_BCC2_db111_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4575831379836850736323766 | 4575831379836850736323766561515556515960385165165820323801682772415738971238096813085211185682431429785973755801722979706386104945581960344446559602772575 | 2025-04-16T18:52:56 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -127.822227 | [
[
7.273216724395752,
3.279644250869751,
7.492852687835693
],
[
4.96840238571167,
5.980867862701416,
-1.8513752222061157
],
[
5.89986515045166,
-0.7772802710533142,
7.169030666351318
],
[
4.324615955352783,
-2.3380885124206543,
-2.063208818435669
],
[
... | [
[
107.86949157714844,
0.7176799774169922,
11.596100807189941
],
[
0.7176799774169922,
175.30055236816406,
-0.8690580129623413
],
[
11.596100807189941,
-0.8690580129623413,
147.50357055664062
]
] | true | null | null | null | null | null | 10.945254 | 7.663842 | null | CO_5816585059578483277758107 | 5816585059578483277758107036890557155159856260053140198061512611672856191400955858952410844517794118513398357769686007582670296602163798324406508287405305 | 12613323513011419589336104192231453236461889417716068629461303681137693119920539032725049458694926896723086755406278071267701260088211187998883985502421401 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
1.8130040168762207,
0,
6.043345928192139
]
] | [
[
0.09614299982786179,
0.13603700697422028,
0.2069150060415268
],
[
6.100914001464844,
0.06191699951887131,
3.296617031097412
],
[
0.05798099935054779,
3.311131000518799,
0.09885500371456146
],
[
6.083033084869385,
3.2965259552001953,
3.3032310009002686
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_0_mp-75_elastic_B222_dist03_10_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4573143405510842747228254 | 4573143405510842747228254558450136047252027595123168955193191851919346553077448697697385524800314593194151556055104454718081731831997500468293915545481516 | 2025-04-16T19:00:56 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -28.677082 | [
[
0.0488712415099144,
43.937774658203125,
-0.049178220331668854
],
[
0.06724996864795685,
44.16194534301758,
-0.027870750054717064
],
[
-0.030486920848488808,
-43.90557861328125,
0.050626710057258606
],
[
-0.07286491245031357,
-44.17869567871094,
0.0293933... | [
[
22.638147354125977,
0.3218710124492645,
-0.04317000135779381
],
[
0.3218710124492645,
358.072998046875,
-0.18806099891662598
],
[
-0.04317000135779381,
-0.18806099891662598,
22.565597534179688
]
] | true | null | null | null | null | null | 44.238029 | 44.048219 | null | CO_1266979860635812373963281 | 12669798606358123739632810139969039646351521828430314234848844275633168813319523251293703146978002446273890217974176726199517110419399971051781982295950996 | 849136215994275329798055276319115611519334482575317434330299077174773836828533779916057231759067024172014447495755024480549186114142832748909758100076036 | [
[
5.78000020980835,
0,
0
],
[
0,
4.046000003814697,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
0.000037999998312443495,
0.23983100056648254,
5.779248237609863
],
[
0.0012809999752789736,
0.2382279932498932,
2.8899710178375244
],
[
5.778619766235352,
2.651963949203491,
0.0007329999934881926
],
[
5.779699802398682,
2.6512200832366943,
2.890536069869... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_3_sc_elastic_B222_dist03_3_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4586196751430456333559142 | 458619675143045633355914228533689829512627125788289117006738984313416392919337206323134846725004756665218926360646484928409974022318045768764649460078797 | 2025-04-16T21:04:12 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -149.091812 | [
[
3.451986312866211,
-0.2329384833574295,
0.02153318002820015
],
[
2.9923698902130127,
0.08966244012117386,
0.004207550082355738
],
[
0.26174992322921753,
-1.804842233657837,
-0.05027579888701439
],
[
0.0980803519487381,
-1.8663586378097534,
0.006861320231... | [
[
108.81854248046875,
0.4637239873409271,
-0.08382300287485123
],
[
0.4637239873409271,
80.38324737548828,
-0.24000799655914307
],
[
-0.08382300287485123,
-0.24000799655914307,
33.775081634521484
]
] | true | null | null | null | null | null | 3.612643 | 2.59701 | null | CO_1178601240618841321127285 | 11786012406188413211272855743988326566233302565613475324779367636390429203387704357926312387005827827157933861995259349641595752202974257093087851334002979 | 7269561110472461439360277630444931284708386233159156124616784111335598049367602039932896671255681948354080798519580385748971113091097804591903715317654977 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
10.459885597229004
]
] | [
[
1.5444899797439575,
0.8366400003433228,
1.297171950340271
],
[
1.5514440536499023,
0.8204259872436523,
6.536923885345459
],
[
2.8502540588378906,
3.2748210430145264,
1.3163750171661377
],
[
2.8631250858306885,
3.2642040252685547,
6.544740200042725
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_3_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4580093061446664449472534 | 4580093061446664449472534558328406579168933895170160782173500710476462857753221478915166202551217271551709462583579818767835931609497576027754349843773494 | 2025-04-16T21:22:40 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -150.898315 | [
[
1.1573832035064697,
4.050868511199951,
0.027057329192757607
],
[
0.9412651062011719,
4.3904523849487305,
0.04566662013530731
],
[
-2.6317336559295654,
-2.2071750164031982,
-0.07754510641098022
],
[
-2.867216110229492,
-2.219419002532959,
-0.0254239104688... | [
[
49.80174255371094,
35.07810974121094,
0.04858800023794174
],
[
35.07810974121094,
50.98323440551758,
-0.0907910019159317
],
[
0.04858800023794174,
-0.0907910019159317,
12.713747024536133
]
] | true | null | null | null | null | null | 5.761588 | 3.967387 | null | CO_7905044888485489966361695 | 7905044888485489966361695685887591027474803669391394968163366169953936538126141035280926256229383379726554677961171392648444880525558829431598049862860071 | 3136870366680931156309689122338438463970693250204089577238932632688268845916908898908795297332907661510901945057409932085904296940696542396980270643468034 | [
[
2.8187739849090576,
-5.7278900146484375,
0
],
[
2.8187739849090576,
4.036625862121582,
0
],
[
0,
0,
10.291181564331055
]
] | [
[
1.4110430479049683,
0.832709014415741,
1.2750020027160645
],
[
1.4299800395965576,
0.8079530000686646,
6.43129301071167
],
[
2.794358015060425,
3.276211977005005,
1.2970939874649048
],
[
2.8113620281219482,
3.265389919281006,
6.439789772033691
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_7_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4563534880090759031307283 | 4563534880090759031307283916608777154057645956035304945518547228643991279215879234604238391160535417957938146722981932747435885915662166611367894495919575 | 2025-04-16T15:18:29 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -159.499207 | [
[
0.10269196331501007,
0.06310944259166718,
0.6647815108299255
],
[
-0.17232243716716766,
-0.3761252462863922,
-0.32720839977264404
],
[
-0.06846430897712708,
0.0890829935669899,
-0.020076150074601173
],
[
0.08396214991807938,
0.11327102035284042,
-0.60384... | [
[
-4.789449214935303,
-5.798923015594482,
5.092535972595215
],
[
-5.798923015594482,
-4.36921501159668,
-3.652000904083252
],
[
5.092535972595215,
-3.652000904083252,
6.986120223999023
]
] | true | null | null | null | null | null | 1.581734 | 0.636924 | null | CO_2036053025813205907945802 | 2036053025813205907945802076470180355347162319985866755367531086871220732511925385669323083969475096692784216908139423712016418470028217905916469740149633 | 1514027228548182472673918428308132258441387874608249167187751010209848342701552163062709993221192314745492463044025412287235812424763525290200000933238106 | [
[
6.48857307434082,
0,
0
],
[
-2.4161860942840576,
4.3821539878845215,
0
],
[
0,
0,
10.459916114807129
]
] | [
[
1.142335057258606,
1.605173945426941,
1.8777960538864136
],
[
1.3758870363235474,
1.8013169765472412,
7.171796798706055
],
[
3.042577028274536,
0.15718500316143036,
0.6779699921607971
],
[
3.090459108352661,
0.14136099815368652,
5.925877094268799
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_7_300_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4572947732581036265315223 | 4572947732581036265315223974515947810367522206489845114834957877745497975556135927445438723245640067893943604353150388149565978868700847544428013097563169 | 2025-04-16T21:38:17 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -116.956146 | [
[
-0.006126809865236282,
-1.8211883306503296,
1.6138874292373657
],
[
-1.733402967453003,
0.7963305711746216,
-0.6617482900619507
],
[
-5.106862545013428,
2.6390738487243652,
0.33216968178749084
],
[
-2.0392792224884033,
0.010596590116620064,
0.71880644559... | [
[
195.45619201660156,
0.9703750014305115,
5.808277130126953
],
[
0.9703750014305115,
174.60403442382812,
6.515881061553955
],
[
5.808277130126953,
6.515881061553955,
183.04930114746094
]
] | true | null | null | null | null | null | 9.785675 | 4.128453 | null | CO_7868141343967713006566101 | 7868141343967713006566101326765453833300935426645554978805137307304187265356690232305912729113935750027218499604213743579817580420166825686383336355511592 | 1895775009407150530110762927006312368470713494459629406940084049895020884661979899787751942707783312695466234077997545438796011379409568616974088089862740 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
4.648727893829346
]
] | [
[
0.5475370287895203,
0.6581040024757385,
1.0931710004806519
],
[
2.715256929397583,
1.1334880590438843,
0.42812401056289673
],
[
1.4948079586029053,
2.9601430892944336,
1.4835729598999023
],
[
0.7150639891624451,
1.8692500591278076,
3.6266870498657227
]... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_5_2750_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5286/MD_1915011399110089493025286.json | null | {"materials-project-id": "mp-75", "temperature": 2750, "hash": "1915011399110089493025286222518012520045768105454188617260702570765856016908862441261551850173977611577745504777273832507778367521111236024752794061878920", "id": "MD_1915011399110089493025286"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4560654649688478887643126 | 4560654649688478887643126678197093865052828505758138955372671476864023370914036668388744263685239011452386253816000616592989297342966013860493210214905088 | 2025-04-16T20:04:36 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -156.17572 | [
[
0.0000023499999315390596,
3.1721701622009277,
-1.6642051935195923
],
[
0.00000197000008483883,
3.172149419784546,
-1.6641985177993774
],
[
-0.0000033999999686784577,
0.06616713851690292,
-0.09198345243930817
],
[
0.000004290000106266234,
0.06617061793804169,... | [
[
21.725622177124023,
-0.000018000000636675395,
0.000007999999979801942
],
[
-0.000018000000636675395,
11.944069862365723,
-9.030080795288086
],
[
0.000007999999979801942,
-9.030080795288086,
-7.285368919372559
]
] | true | null | null | null | null | null | 3.582221 | 1.847743 | null | CO_8472374477678137738844089 | 8472374477678137738844089689190816246771263892469954636451937809058206717194420676118744045016920316828353162363827687351169768496628675631118288046899934 | 4443731149266253547730045700458602198200260067915093829930206995284490050694532923646731018817727247650241197812621506258310171446136201017598286328379231 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
-1.992311954498291
],
[
0,
0,
6.641039848327637
]
] | [
[
0,
0,
0
],
[
0,
0,
3.3205199241638184
],
[
0,
3.3205199241638184,
0
],
[
0,
3.3205199241638184,
3.3205199241638184
],
[
3.3205199241638184,
0,
0
],
[
3.3205199241638184,
0,
3.3205199241638184
],
[
3.320519924163818... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_9_9",
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_9_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4576765573938788279930221 | 4576765573938788279930221460002117712165645957765117462829494556690873774263490613660051077349493599317781181121136996689947389623795886297128458267017436 | 2025-04-16T21:22:14 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -305.671661 | [
[
-0.24657109379768372,
2.471327304840088,
-1.6446999311447144
],
[
-0.015914730727672577,
2.705167055130005,
-1.8654780387878418
],
[
0.0042524500750005245,
-0.1406397521495819,
-0.4690629541873932
],
[
0.051833610981702805,
-0.11439598351716995,
-0.03535... | [
[
-15.011700630187988,
-0.1441890001296997,
-0.12085500359535217
],
[
-0.1441890001296997,
68.66673278808594,
-27.41242027282715
],
[
-0.12085500359535217,
-27.41242027282715,
-9.736404418945312
]
] | true | null | null | null | null | null | 4.079006 | 1.817045 | null | CO_4645444907018375329355892 | 4645444907018375329355892423573612022628025943136929219780936748995312807801879295494021896943754624127994584689795525933970854668321733276653237736004358 | 2665254107859671613354114945146969246290091846113092149290435716526391838659363067383874508100991167485466742818051460007720016545146312484523718363174443 | [
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
-2.5386159420013428
],
[
0,
0,
8.462052345275879
]
] | [
[
0.002266000024974346,
0.017064999788999557,
8.449695587158203
],
[
0.021028000861406326,
8.454686164855957,
1.6905540227890015
],
[
8.443708419799805,
4.2552170753479,
0.011323000304400921
],
[
8.460532188415527,
4.244556903839111,
4.239576816558838
],... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_2_mp-8636_elastic_B222_dist03_9_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4567141736375058473086869 | 4567141736375058473086869279181630914694760960764684013895499118177432042886456593185797505519159545280620507749926138515774937105378032611853256191230055 | 2025-04-16T16:28:49 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -162.053864 | [
[
-0.6157874464988708,
-0.7408463954925537,
-0.0007312599918805063
],
[
0.23609480261802673,
0.7608544826507568,
2.160219192504883
],
[
1.3843879699707031,
-0.5888591408729553,
-0.33095043897628784
],
[
-0.5548213720321655,
1.9439630508422852,
-1.974166274... | [
[
29.98381996154785,
-4.318849086761475,
-2.638478994369507
],
[
-4.318849086761475,
14.609002113342285,
2.598910093307495
],
[
-2.638478994369507,
2.598910093307495,
25.973682403564453
]
] | true | null | null | null | null | null | 3.33131 | 2.040848 | null | CO_1060440496256701921119769 | 10604404962567019211197690497480055997048836015268872026341392513452391367001134439372296935834619966388925282999398143857350196979055319200601340538971198 | 3345888283977122776345639185258717323322661609341405928133393566746888036104179274119283407645252753740188229521721720620921881005784575775554508614676341 | [
[
6.74142599105835,
0,
0
],
[
0,
6.74142599105835,
0
],
[
0,
0,
6.74142599105835
]
] | [
[
4.198051929473877,
3.3778131008148193,
0.5328630208969116
],
[
1.9408149719238281,
1.6026699542999268,
1.8754550218582153
],
[
3.618851900100708,
6.689633846282959,
3.599376916885376
],
[
0.6313760280609131,
3.116405963897705,
0.4202210009098053
],
[... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_interstitials_BCC2_db100_2750_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5286/MD_1915011399110089493025286.json | null | {"materials-project-id": "mp-75", "temperature": 2750, "hash": "1915011399110089493025286222518012520045768105454188617260702570765856016908862441261551850173977611577745504777273832507778367521111236024752794061878920", "id": "MD_1915011399110089493025286"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4567912948020492823258090 | 4567912948020492823258090719639441610925862075450182074751416419546165148770162715754741674274454040575834859599734038781001221323593476886353473769951322 | 2025-04-16T16:55:31 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -143.266373 | [
[
-0.9687791466712952,
-0.6929478645324707,
0.7702133655548096
],
[
-0.7434857487678528,
0.2386208176612854,
-2.1428892612457275
],
[
0.7394928336143494,
0.3505779504776001,
-0.8238592743873596
],
[
0.15479284524917603,
-0.24321667850017548,
-1.86229610443... | [
[
124.73433685302734,
5.22702693939209,
0.4508010149002075
],
[
5.22702693939209,
106.38346099853516,
-2.1014060974121094
],
[
0.4508010149002075,
-2.1014060974121094,
97.20658111572266
]
] | true | null | null | null | null | null | 3.168847 | 1.825207 | null | CO_1908059289229875320739434 | 1908059289229875320739434785673356336481847518195734297851257362077215724584278670982333016730629949163079921987943997206862485099417772172201812861535770 | 6713695257975627129694614559792359913919421224289949564332555409805593167886885531779264413979118709452722741438739926003000100722069181179768230482215510 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.6995539665222168,
0.891539990901947,
1.5602060556411743
],
[
1.6667070388793945,
0.8005260229110718,
6.511347770690918
],
[
2.807961940765381,
3.349787950515747,
1.685431957244873
],
[
2.860809087753296,
3.2495830059051514,
6.550302028656006
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_5_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1055516328034584244405205 | 10555163280345842444052056527884418210244698856331849571650669016530044390512749085794446155494692653683576055217373993196972534132645762845139633090299903 | 2025-04-16T20:09:39 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -156.167435 | [
[
1.7200647592544556,
-0.1538342386484146,
3.3108632564544678
],
[
0.02356337010860443,
0.04884599149227142,
-0.005205280147492886
],
[
1.6475878953933716,
-0.22195588052272797,
2.987077474594116
],
[
0.07553508877754211,
-0.08560281991958618,
0.1022780016... | [
[
-7.22117805480957,
-0.07080899924039841,
9.043305397033691
],
[
-0.07080899924039841,
21.743860244750977,
-0.07225099951028824
],
[
9.043305397033691,
-0.07225099951028824,
11.959081649780273
]
] | true | null | null | null | null | null | 3.73418 | 1.860233 | null | CO_4123807601188813717203040 | 4123807601188813717203040276278086920224464761498978508274412774714985937459227837630823198399790221576559909620349582457598025247604455464247776930324366 | 12067691084728123397574954476717286907046785324180409150934663709953971545455118930308268333750506148329988905555684389217397817031346426126281860338886186 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
1.992311954498291,
0,
6.641039848327637
]
] | [
[
1.9930779933929443,
0.006703999824821949,
6.636704921722412
],
[
6.650564193725586,
6.635433197021484,
3.3201980590820312
],
[
6.63141393661499,
3.332545042037964,
0.006628999952226877
],
[
6.639216899871826,
3.327181100845337,
3.3244190216064453
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_10_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1057232379571503396096438 | 1057232379571503396096438232643772943431698031609547618623954364115888400422604621276889239717894325301622390951147241661533247243480350194918971281832486 | 2025-04-16T21:21:56 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -71.174393 | [
[
0.5351139307022095,
-1.0039681196212769,
-1.1812435388565063
],
[
-0.2711654603481293,
0.6334772109985352,
-0.398060142993927
],
[
-0.7972267866134644,
0.2970775067806244,
0.43694713711738586
],
[
-0.27576616406440735,
-0.2448340356349945,
0.744541823863... | [
[
-3.768599033355713,
-1.8559060096740723,
0.07202199846506119
],
[
-1.8559060096740723,
-3.2637219429016113,
-0.19717100262641907
],
[
0.07202199846506119,
-0.19717100262641907,
-4.410240173339844
]
] | true | null | null | null | null | null | 1.640011 | 0.928176 | null | CO_5055536191272252513402047 | 5055536191272252513402047042008909019497112166413574908115196744654970217684174093633095524144216687639823412525043326550888006666894566227824835427808469 | 10139207994017552169675048054747209777754956247320092120996531163410200135360658650685308777537066670431262985004551468817081951915482133255432240940155548 | [
[
5.78000020980835,
0,
0
],
[
0,
7.513999938964844,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
5.670365810394287,
0.9018890261650085,
0.826636016368866
],
[
5.596545219421387,
7.480231761932373,
3.8846840858459473
],
[
5.045577049255371,
2.8194169998168945,
5.070950984954834
],
[
1.2544569969177246,
2.0563418865203857,
3.300126075744629
],
[
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_2_300_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1057083107750667063876238 | 10570831077506670638762388001349926811833762005581420581143282957849306519571953557766309198662058932627942036316025151268815469447474951269536928350763734 | 2025-04-16T17:06:57 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -151.090576 | [
[
1.1741739511489868,
0.4945882260799408,
-1.9010448455810547
],
[
-1.9056154489517212,
0.27202746272087097,
-0.9967682957649231
],
[
2.1040356159210205,
-0.8936504125595093,
-2.954150438308716
],
[
0.5293677449226379,
-0.8010772466659546,
0.96496051549911... | [
[
32.362823486328125,
0.7681019902229309,
0.010703999549150467
],
[
0.7681019902229309,
36.19157791137695,
0.337677001953125
],
[
0.010703999549150467,
0.337677001953125,
8.227079391479492
]
] | true | null | null | null | null | null | 3.778856 | 2.234153 | null | CO_6316631502519540868174930 | 6316631502519540868174930325043005335464997031005189940871625814224989789606826002678754994536681889479809215691014000054328934728532893419301691251815694 | 754394198404481088033384900365115227250697994438793109757903610479333420155222185819708086917436948166596492806413097964038412834605647285602507956132152 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
8.633352279663086
]
] | [
[
0.10261599719524384,
0.19814400374889374,
8.325529098510742
],
[
0.3562130033969879,
0.1457819938659668,
3.3149070739746094
],
[
5.958017826080322,
3.4660019874572754,
8.572342872619629
],
[
0.08215899765491486,
3.303334951400757,
3.415700912475586
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_4_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1057071380524498965993045 | 1057071380524498965993045825348647761559349458396608634463520503809485251888225677247283327456346806047910684037568330910246388866360157242157856039379096 | 2025-04-16T16:28:45 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -165.00351 | [
[
4.960301399230957,
4.60260534286499,
4.89212703704834
],
[
-4.663559436798096,
-4.457107067108154,
-4.553934574127197
],
[
0.00142278999555856,
0.0039855800569057465,
0.13865844905376434
],
[
0.41061583161354065,
-0.345443457365036,
-0.33863139152526855
... | [
[
40.843910217285156,
13.396567344665527,
13.520116806030273
],
[
13.396567344665527,
39.93138122558594,
13.070722579956055
],
[
13.520116806030273,
13.070722579956055,
39.92155838012695
]
] | true | null | null | null | null | null | 8.787957 | 2.24611 | null | CO_1291257141284173151313090 | 12912571412841731513130900367915700781739661441363348798866627542263543996683041419387574994270578922251834321929855099781898744674711647202532308797303150 | 3656145813963451541618680179502384384343277862494954916514709557196272686996747995941455745496791216249682642841535451219313605287630224076776943973130732 | [
[
6.600800037384033,
0,
0
],
[
0,
6.600800037384033,
0
],
[
0,
0,
6.600800037384033
]
] | [
[
6.03119421005249,
6.062085151672363,
6.046742916107178
],
[
2.222264051437378,
2.168811082839966,
2.215601921081543
],
[
3.3164288997650146,
0.019533999264240265,
0.007581999991089106
],
[
4.924221992492676,
1.6753050088882446,
1.6696629524230957
],
... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_interstitials_BCC2_crowdion_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1058043701840804717514731 | 10580437018408047175147312298507219464628752228614077747119995539052506604937655079789721861591009838705970810007150364724029520859420087878892035602854826 | 2025-04-16T21:51:46 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -107.103065 | [
[
-0.46119794249534607,
0.3215281665325165,
-0.7413592338562012
],
[
0.25774145126342773,
-0.22769369184970856,
-0.18713438510894775
],
[
-0.0024002199061214924,
-0.07959961891174316,
-0.41478055715560913
],
[
-0.4882045388221741,
0.26228392124176025,
0.31... | [
[
-9.103851318359375,
0.36983200907707214,
-0.7971630096435547
],
[
0.36983200907707214,
-10.920456886291504,
0.3974219858646393
],
[
-0.7971630096435547,
0.3974219858646393,
-8.664130210876465
]
] | true | null | null | null | null | null | 1.166443 | 0.655915 | null | CO_1209408790781967738850919 | 12094087907819677388509197644278302715300998182564606164509532181477541105230727878179442899420511147408342764466672966158737470670769499465073829691019535 | 6062273967838040809637836347070351036406422914962122439093654883747511093892405694210503434550009865563276144063358796209581652345597142686145105365335169 | [
[
5.374342918395996,
0,
0
],
[
-1.5164250135421753,
6.770261764526367,
0
],
[
-2.2925078868865967,
-2.725627899169922,
6.234304904937744
]
] | [
[
1.705909013748169,
0.5518360137939453,
2.2221179008483887
],
[
-1.0180200338363647,
4.637220859527588,
0.8506590127944946
],
[
-0.9376260042190552,
2.035892963409424,
1.7173340320587158
],
[
-3.2867050170898438,
4.265981197357178,
5.501006126403809
],
... | [
true,
true,
true
] | Nb11 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 11 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_1_mp-109412_vacancies_Vac_0_5",
"Nb_iter_al_Nb_iter1_1_mp-109412_vacancies_Vac_0_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0729/MD_7850785970781501307110729.json | null | {"materials-project-id": "mp-109412", "hash": "7850785970781501307110729117664060505944036540526046883730410854697550779701861358892905385283548727595024586304017556990809241874799283634000732459100757", "id": "MD_7850785970781501307110729"} | {"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_1018112130043867914703611 | 10181121300438679147036112247639919124709227592620510036140132955074568028676927634793033606256624389854596369565555674266893831966160130870821203493293609 | 2025-04-16T18:30:32 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -152.417557 | [
[
4.022003650665283,
3.7323265075683594,
0.15628862380981445
],
[
3.7183310985565186,
3.9837803840637207,
-0.0423903614282608
],
[
3.738513708114624,
-1.3992623090744019,
-0.16682168841362
],
[
3.3745205402374268,
-1.3561986684799194,
0.04971417039632797
... | [
[
81.77582550048828,
-0.37801000475883484,
0.07631299644708633
],
[
-0.37801000475883484,
82.80852508544922,
-0.056196000427007675
],
[
0.07631299644708633,
-0.056196000427007675,
56.941463470458984
]
] | true | null | null | null | null | null | 5.630635 | 3.819057 | null | CO_9950773688064781055395875 | 9950773688064781055395875394097938421045907494042407665627403018288764683383620955742891910081261990290319866028888119330783054750542103590128767211032363 | 3762580705325406076431567892819763339117409626162113438137046012484513845451172324142518056571276343885101906179719771107134646230216853528776145082259928 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.10579200088977814,
0.11484699696302414,
6.632791042327881
],
[
0.11855699867010117,
0.09242600202560425,
3.3189969062805176
],
[
0.05459100008010864,
3.3044381141662598,
0.007911999709904194
],
[
0.06553299725055695,
3.2944529056549072,
3.3295550346374... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_0_mp-75_elastic_B222_dist03_3_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1018216720588151877463599 | 10182167205881518774635991838063257066055822765432707751134489429654951856833996457111632094775025305573310553535403319654379628085950038856050782550103050 | 2025-04-16T15:14:02 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -143.531281 | [
[
3.482074499130249,
3.3175573348999023,
3.5719354152679443
],
[
3.87019681930542,
4.029126167297363,
-0.8119185566902161
],
[
4.146665573120117,
-0.9480369091033936,
3.8472671508789062
],
[
3.582153558731079,
-1.3674596548080444,
-1.205861210823059
],
... | [
[
116.37552642822266,
-0.9358429908752441,
-0.92644202709198
],
[
-0.9358429908752441,
116.97920989990234,
-0.8359150290489197
],
[
-0.92644202709198,
-0.8359150290489197,
116.37725830078125
]
] | true | null | null | null | null | null | 6.164228 | 4.760538 | null | CO_2677198072046316752523363 | 2677198072046316752523363976999736360612615098199900394520502583802473272880395746721271672325189208735574802158056052185286652232508160089915185763691487 | 11011385476963182192704269401817019303161363278977253664833844704835304162742639022746123400417906192998027820635284622758661447020034422828659708499251588 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.043345928192139
]
] | [
[
0.14171099662780762,
0.14482900500297546,
0.13576599955558777
],
[
0.11020299792289734,
0.09407400339841843,
3.286397933959961
],
[
0.09072200208902359,
3.2993268966674805,
0.10378000140190125
],
[
0.06974100321531296,
3.2920970916748047,
3.2926330566406... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_0_mp-75_elastic_B222_dist03_11_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4608584469669089072632459 | 4608584469669089072632459498751216574087223555579289754053417063002596603014275805083636829988295553688336599421011256593802849321777418671921840120170766 | 2025-04-17T18:48:22 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -161.592377 | [
[
-0.2892782390117645,
0.08565431833267212,
-0.9484449028968811
],
[
0.1020483672618866,
-0.20525367558002472,
-0.4290720522403717
],
[
0.6442005038261414,
0.18265649676322937,
-0.8305678963661194
],
[
-0.40143319964408875,
-0.6163210272789001,
0.349861919... | [
[
-1.8274890184402466,
-0.40043601393699646,
-15.541131973266602
],
[
-0.40043699741363525,
2.645951986312866,
0.016277000308036804
],
[
-15.541131973266602,
0.016277000308036804,
1.9807720184326172
]
] | true | null | null | null | null | null | 1.311859 | 0.971774 | null | CO_7711549524137644626863131 | 7711549524137644626863131865447199374244613651939200500761304512393557270380147297881011442720182610936973873688037895200647252855223884472192207027660799 | 3131135684675275589816445054293299697710051636919963819513298279693024451784879287524191248839602822522766936732843708987521574397817296140975553247018095 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
-1.992311954498291,
0,
6.641039848327637
]
] | [
[
1.546373963356018,
0.023455999791622162,
0.15351100265979767
],
[
2.156925916671753,
0.0008570000063627958,
3.346925973892212
],
[
1.4457900524139404,
3.24466609954834,
0.0341389998793602
],
[
2.169419050216675,
3.3876779079437256,
3.29142689704895
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_11_300_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7801/MD_6181352226882142026027801.json | null | {"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4608353391583410966508499 | 4608353391583410966508499799587073720839206046956013843528956144684240492685193664476231997467149756002554389695907853285588001249633769366216733263926150 | 2025-04-16T17:41:23 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -78.625595 | [
[
-0.2052289843559265,
0.49182233214378357,
0.26612338423728943
],
[
0.2967534363269806,
-0.5802968144416809,
0.14145146310329437
],
[
0.7131619453430176,
-0.07573746144771576,
0.04034626856446266
],
[
-0.5579084753990173,
-0.3136368691921234,
0.0057792798... | [
[
13.61421012878418,
-0.6594799757003784,
0.01590600050985813
],
[
-0.6594799757003784,
17.188020706176758,
0.0169879999011755
],
[
0.01590600050985813,
0.0169879999011755,
17.185089111328125
]
] | true | null | null | null | null | null | 0.937761 | 0.639517 | null | CO_7230001133909646748109288 | 7230001133909646748109288366709526240162225865857835197034263533294646132858544635392958145096778752211621516674345024701461204287446876575845154414896064 | 6851692700581161138650473142745815749015928582449590246990922460511453419091373304695622654774325851904371724817456709418116915295199748001940410328286423 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
4.046000003814697
]
] | [
[
0.5578280091285706,
0.7030419707298279,
0.40417298674583435
],
[
5.248254776000977,
5.067010879516602,
2.4357810020446777
],
[
3.745598077774048,
3.630506992340088,
0.4345319867134094
],
[
2.0023560523986816,
2.183161973953247,
2.4555630683898926
],
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_5_300_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4604722385242546709001910 | 4604722385242546709001910979166537788362332962883651598091187978637812249443391120932136498787184610521636536790219929184796048302177545151402601663103092 | 2025-04-17T17:56:16 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -71.892944 | [
[
0.1453654021024704,
0.045037850737571716,
0.9676617383956909
],
[
-1.215832233428955,
1.1157692670822144,
0.12022598087787628
],
[
0.9275687336921692,
0.1764390617609024,
-0.9479794502258301
],
[
-0.20482543110847473,
-0.6625428795814514,
-0.675050556659... | [
[
-4.986305236816406,
-0.8243290185928345,
1.3588780164718628
],
[
-0.8243290185928345,
-5.173830032348633,
1.2141239643096924
],
[
1.3588780164718628,
1.2141239643096924,
-8.040849685668945
]
] | true | null | null | null | null | null | 1.654583 | 1.037452 | null | CO_4352244893628545415537627 | 4352244893628545415537627001763950331673559324287924112268717051035966600095360774149387985835001192421987457404023777999165992784965804893788474977367598 | 6788750112345047791613120171370789451218045131912647611653007681372531444665228436477157413999745452107763276365100704947930690436907570213381005045833709 | [
[
7.513999938964844,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
0.12741999328136444,
1.0500010251998901,
5.60338020324707
],
[
0.9256770014762878,
4.364583969116211,
4.23728609085083
],
[
7.435494899749756,
3.978971004486084,
1.6555229425430298
],
[
0.9075869917869568,
1.7273839712142944,
3.0489370822906494
],
[
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_0_300_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4593508275055085657042405 | 4593508275055085657042405862949969508954911945019649575797136059294801800911462756137957446724776049395059493090258580712810161080935805114920563547031460 | 2025-04-16T16:09:58 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -159.724075 | [
[
-0.4193017780780792,
-0.4060148298740387,
0.39292389154434204
],
[
-0.031839631497859955,
-0.152176633477211,
-1.2744616270065308
],
[
0.16076548397541046,
2.3366026878356934,
-0.24810124933719635
],
[
0.5922964215278625,
1.234163522720337,
1.81365275382... | [
[
27.775333404541016,
-0.24754300713539124,
0.2294279932975769
],
[
-0.24754300713539124,
38.69594955444336,
-7.761630058288574
],
[
0.2294279932975769,
-7.761630058288574,
34.81098937988281
]
] | true | null | null | null | null | null | 4.937147 | 2.356666 | null | CO_1040198493550859369562649 | 10401984935508593695626495830572442234676444282406557809799650592475051187225035743269442230921922543144939471608781795690197552762550993964662247840170463 | 13318692062286500087538792771089481658818466794278782093126122560449092359533357692676053660433833258823710826326708007146315003443776104466174866150963640 | [
[
6.714954853057861,
0,
0
],
[
0,
6.714954853057861,
0
],
[
0,
0,
6.714954853057861
]
] | [
[
2.1398959159851074,
1.3885459899902344,
1.2451260089874268
],
[
2.4853711128234863,
1.0804959535598755,
4.260446071624756
],
[
3.980642080307007,
2.483422040939331,
6.425703048706055
],
[
0.24111899733543396,
1.6178439855575562,
5.612269878387451
],
... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_interstitials_BCC2_db110_2750_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5286/MD_1915011399110089493025286.json | null | {"materials-project-id": "mp-75", "temperature": 2750, "hash": "1915011399110089493025286222518012520045768105454188617260702570765856016908862441261551850173977611577745504777273832507778367521111236024752794061878920", "id": "MD_1915011399110089493025286"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4593408240571437379765784 | 4593408240571437379765784038092976189396421741913970383110124827722617354184608718263913167604749015019982915732129440040996830878219678398658273897025830 | 2025-04-16T19:57:50 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -132.090179 | [
[
-5.665205955505371,
-2.092172622680664,
4.550886154174805
],
[
1.0198649168014526,
-0.9992942214012146,
0.8319886922836304
],
[
0.011045469902455807,
0.5127023458480835,
6.819882392883301
],
[
0.033595480024814606,
-1.6969332695007324,
4.0930023193359375... | [
[
149.0256805419922,
-0.02471799962222576,
-0.01030499953776598
],
[
-0.02471799962222576,
128.75096130371094,
-15.073053359985352
],
[
-0.01030499953776598,
-15.073053359985352,
119.85746765136719
]
] | true | null | null | null | null | null | 7.693162 | 4.634078 | null | CO_2611581606345881892473675 | 2611581606345881892473675183015815402617471950045202767965208643574433288744192087274371562662339755732295468965337611027223156443250153682296924209551286 | 13333554203320308846347737146686655371134377746360675967667860280043784679780116167862685502618314290822512924305009838177049774841187128640769610990084842 | [
[
2.607145071029663,
-4.515707969665527,
-1.3547120094299316
],
[
2.607145071029663,
4.515707969665527,
1.3547120094299316
],
[
0,
0,
9.518495559692383
]
] | [
[
1.808532953262329,
0.5927069783210754,
1.6255910396575928
],
[
1.6149029731750488,
0.7688469886779785,
6.679623126983643
],
[
2.8537778854370117,
2.9582269191741943,
1.8066480159759521
],
[
2.8642449378967285,
3.168168067932129,
6.830898761749268
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_8_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4614550639820562858221977 | 4614550639820562858221977212505498019211504292865772494912979989083111648131242907054928626739414994299962851003757327460224954888928360548438212302207900 | 2025-04-16T16:57:33 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -312.831879 | [
[
-1.1916800737380981,
-1.6883621215820312,
0.7753587961196899
],
[
-0.1475442349910736,
-0.5635919570922852,
0.401170015335083
],
[
0.6724188327789307,
-1.750871181488037,
2.400681257247925
],
[
2.163243532180786,
-0.3431984782218933,
1.0815232992172241
... | [
[
13.656712532043457,
-0.9061049818992615,
6.853359222412109
],
[
-0.9061049818992615,
5.928993225097656,
-8.5928316116333
],
[
6.853359222412109,
-8.5928316116333,
-0.12971800565719604
]
] | true | null | null | null | null | null | 3.124024 | 1.858555 | null | CO_2564451969420640694797643 | 2564451969420640694797643628676292706810182707807226399655137111136430151454269680100642522395798851962180057972659850748291783844401675026897138651784057 | 3365445840366608233156405036923684900846836874438716610778155819936788188330502890662840172774659754770615643945416321275552224302353920099697167850072384 | [
[
8.462052345275879,
0,
0
],
[
0,
8.83464241027832,
0
],
[
0,
-2.4315528869628906,
8.105175971984863
]
] | [
[
7.913393974304199,
1.6474499702453613,
7.909634113311768
],
[
0.24202899634838104,
0.7028290033340454,
2.6212170124053955
],
[
1.0201640129089355,
6.027985095977783,
1.143388032913208
],
[
7.851353168487549,
3.905543088912964,
3.206490993499756
],
[
... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_9_2750_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2610/MD_9695700431225358294162610.json | null | {"materials-project-id": "mp-8636", "temperature": 2750, "hash": "9695700431225358294162610531726619815693770691002625532263050341003019413129442352998265800709286124634565530491049532059586090564251161341278648107844460", "id": "MD_9695700431225358294162610"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4618350108899752780383869 | 4618350108899752780383869027219619759901031588775339664050132652689160924097546736264062382784168127966973700613230775029361783683758819022861318593518031 | 2025-04-16T20:51:24 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -158.345657 | [
[
0.5342025756835938,
0.31337636709213257,
1.173325538635254
],
[
-0.5291862487792969,
0.26637381315231323,
-0.05325555056333542
],
[
-0.13586479425430298,
0.327014297246933,
0.35320985317230225
],
[
0.1947549730539322,
-0.15234296023845673,
-0.14721706509... | [
[
54.7425537109375,
27.261547088623047,
-28.545703887939453
],
[
27.261547088623047,
53.90461730957031,
-28.272794723510742
],
[
-28.545703887939453,
-28.272794723510742,
56.970436096191406
]
] | true | null | null | null | null | null | 24.712538 | 5.759508 | null | CO_3975011387523537876387950 | 3975011387523537876387950959763607060490023959376897047454612788837032838557994192963420596309326768615094134541250054962065382966931959822536490572579679 | 4922390824992519044335212817176457034410831282743782507804758402517825884013834594116817281409046096409565169185013089306497078502267641387370314700454146 | [
[
6.600800037384033,
0,
0
],
[
0,
6.600800037384033,
0
],
[
0,
0,
6.600800037384033
]
] | [
[
1.65139901638031,
1.6708300113677979,
1.6400729417800903
],
[
3.3266139030456543,
6.58613920211792,
0.002202000003308058
],
[
4.920751094818115,
1.686838984489441,
1.6693099737167358
],
[
6.59564208984375,
3.319904088973999,
0.013996000401675701
],
[... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_interstitials_BCC2_db111_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4620341260240717028243385 | 4620341260240717028243385155393405720048730716447592505981061053277172812284066157878976155974370765094189288730024058918127606163188554082292306035719297 | 2025-04-16T17:41:42 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -151.932144 | [
[
-0.15589624643325806,
-0.39793917536735535,
-0.026768149808049202
],
[
0.09207814186811447,
-0.17341606318950653,
0.028051570057868958
],
[
0.33443695306777954,
-0.30872559547424316,
-0.23197965323925018
],
[
-0.08768253028392792,
-0.1768368035554886,
-0... | [
[
-25.808198928833008,
0.04176599904894829,
0.0002209999947808683
],
[
0.0417650006711483,
-26.3918514251709,
-0.04409300163388252
],
[
0.0002209999947808683,
-0.04409300163388252,
-25.9450740814209
]
] | true | null | null | null | null | null | 0.575493 | 0.333176 | null | CO_6041001686253106814605339 | 6041001686253106814605339505071286285816024699783382701503217608864060190631710752348100462758352018896442718921116718011603129724591891884141755000742780 | 8863808019191179024542882160124083165786384380057319269407665334437371695529077672412084695171601802459763191788336250589610879228562142194509409284138936 | [
[
6.641039848327637,
0,
0
],
[
0,
8.633352279663086,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.0001429999974789098,
0.025761999189853668,
6.6184000968933105
],
[
0.03802800178527832,
8.610135078430176,
3.319153070449829
],
[
6.600153923034668,
3.3683249950408936,
0.02098900079727173
],
[
6.6335039138793945,
3.3470211029052734,
3.3359880447387695... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_2_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4624735194189772830144719 | 462473519418977283014471942005453180332319673735012964611712816656297817450752221424872648813498899463635303329486785276173944685397389347649298352863281 | 2025-04-16T20:11:48 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -103.579048 | [
[
6.50745153427124,
-4.091916561126709,
0.8534478545188904
],
[
3.364706516265869,
-1.0137141942977905,
-8.304571151733398
],
[
-2.737957000732422,
0.9988193511962891,
8.102294921875
],
[
-8.697697639465332,
1.3397570848464966,
-3.0232200622558594
],
[... | [
[
212.42929077148438,
10.512475967407227,
-5.344029903411865
],
[
10.512475967407227,
251.64613342285156,
4.394534111022949
],
[
-5.344029903411865,
4.394534111022949,
164.29388427734375
]
] | true | null | null | null | null | null | 9.837641 | 6.687006 | null | CO_1940223175007807669544885 | 1940223175007807669544885086292850729964994174041492966883692323505736016804699615861330458165871879063503947910968278593417897032278628768286930937883769 | 6845085433993351887781710044571049788724233266785426528303775917764239074503443533087874395072877151217117032926373644027240412301999746000093132283505877 | [
[
5.729979991912842,
0,
0
],
[
-2.864989995956421,
4.962307929992676,
0
],
[
0,
0,
7.321940898895264
]
] | [
[
2.9896368980407715,
1.7295759916305542,
0.770117998123169
],
[
3.3794450759887695,
1.5585379600524902,
5.014008045196533
],
[
4.81960916519165,
0.31091099977493286,
1.7395739555358887
],
[
2.1242640018463135,
2.945240020751953,
6.267209053039551
],
[... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_5_300_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1018716796077293198176986 | 101871679607729319817698606116061507818939971505357779373534252769659154908696850617729878883333148468271568504100624180645841653971419233181921417692909 | 2025-04-16T16:30:10 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -148.324509 | [
[
5.883227825164795,
5.587102890014648,
0.2105596661567688
],
[
5.448855400085449,
5.713367938995361,
-0.06544023007154465
],
[
4.301747798919678,
-2.181856155395508,
-0.18677225708961487
],
[
3.8779969215393066,
-2.141235113143921,
0.11159954965114594
]... | [
[
89.12982177734375,
0.4051710069179535,
0.14928199350833893
],
[
0.4051710069179535,
90.84541320800781,
-0.11327599734067917
],
[
0.14928199350833893,
-0.11327599734067917,
65.25366973876953
]
] | true | null | null | null | null | null | 8.197453 | 5.01979 | null | CO_4492806509621960638809978 | 4492806509621960638809978719764507837355846168350117090234431163598258039548423111433033399270920026842461446081711959911514052773889289515471422091778795 | 3583755451430130549420062225376265277495965445692248234806787787815305496645158601182160202812448114508087610311046019566680749072540683653587686350625492 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.04690000042319298,
0.05798900127410889,
6.631622791290283
],
[
0.06233000010251999,
0.03581000119447708,
3.3196609020233154
],
[
0.011308000423014164,
3.3242650032043457,
0.008976000361144543
],
[
0.025178000330924988,
3.3146839141845703,
3.32795190811... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_0_mp-75_elastic_B222_dist03_3_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1018782342246605701511713 | 10187823422466057015117132969048888209020953505419658150667226247575786142221230817762356533710647719970906307418521127183737587312158618561843501283161217 | 2025-04-16T18:34:55 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -289.645142 | [
[
4.441586971282959,
4.420863151550293,
-4.603239059448242
],
[
5.015185832977295,
5.155204772949219,
1.1668492555618286
],
[
2.969906806945801,
-0.46441885828971863,
-2.4713921546936035
],
[
3.9206666946411133,
-0.21416103839874268,
0.8013134598731995
]... | [
[
81.84931182861328,
0.10115599632263184,
0.0024029999040067196
],
[
0.10115599632263184,
80.46231842041016,
0.13544400036334991
],
[
0.0024019998963922262,
0.13544400036334991,
100.65480041503906
]
] | true | null | null | null | null | null | 7.872876 | 3.970305 | null | CO_7182042275894498951963411 | 7182042275894498951963411091337875722000668347371957667233566276573809524039067585712015852406136460023924824154473823470682260945857860554371838217980574 | 11869735835149253819355274200938766873879126768095524980773311942777322152465555296785954672373508352454724341913624127233281582221409034285868744759148968 | [
[
7.700467109680176,
0,
0
],
[
0,
7.700467109680176,
0
],
[
0,
0,
11.000667572021484
]
] | [
[
0.08494800329208374,
0.09200800210237503,
10.932113647460938
],
[
0.11041200160980225,
0.09146799892187119,
4.241064071655273
],
[
0.022437000647187233,
4.238607883453369,
10.980365753173828
],
[
0.0451119989156723,
4.234621047973633,
4.2454071044921875
... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_2_mp-8636_elastic_B222_dist03_4_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1058843037643418172789321 | 10588430376434181727893217685340310375982599986209026434729594673318324068663507135140362084999065568354714616933103992381447431751996347277287977753795172 | 2025-04-17T18:48:22 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -126.482178 | [
[
5.287407875061035,
-5.099181652069092,
7.607657432556152
],
[
4.793254852294922,
-6.0970234870910645,
-0.5470821261405945
],
[
4.686374664306641,
-5.108005046844482,
8.15060043334961
],
[
3.685075044631958,
-5.319231986999512,
-0.5478147864341736
],
... | [
[
185.6217803955078,
-72.4527587890625,
-0.2777400016784668
],
[
-72.4527587890625,
166.88682556152344,
0.43543198704719543
],
[
-0.2777400016784668,
0.43543198704719543,
99.00550079345703
]
] | true | null | null | null | null | null | 10.699818 | 8.595326 | null | CO_1230178665963087567041898 | 12301786659630875670418980374572498129885562175343066395719734578954966779907345092949492787033823461848807080155447251564672366633579466457850301779163000 | 2582800042604871220995942091793804998809664332332349042157031487812882915355242663788538400622875461855460387330933580286726797481418075186695452163880584 | [
[
2.607145071029663,
-3.7335638999938965,
0
],
[
2.607145071029663,
5.297851085662842,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.5524359941482544,
0.7364619970321655,
1.4093430042266846
],
[
1.5337339639663696,
0.7138000130653381,
6.534657001495361
],
[
2.9758200645446777,
3.212800979614258,
1.4205260276794434
],
[
2.950510025024414,
3.2056429386138916,
6.536505222320557
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_6_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1059516365657336684666529 | 10595163656573366846665295607614040553528137311407050183324709910477134835553745581737364349421214011288424907185182410348068053931373570784162396732423269 | 2025-04-16T18:39:28 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -107.317741 | [
[
-0.4805660545825958,
-2.4123082160949707,
0.9755051732063293
],
[
-0.11678948253393173,
2.1368558406829834,
1.21706223487854
],
[
-0.8143829703330994,
-1.2029799222946167,
-0.7292600274085999
],
[
1.2774642705917358,
0.2635807991027832,
-1.32058393955230... | [
[
-2.7628819942474365,
-2.7476389408111572,
-0.8737019896507263
],
[
-2.7476389408111572,
7.356028079986572,
-0.9416000247001648
],
[
-0.8737019896507263,
-0.9416000247001648,
5.508443832397461
]
] | true | null | null | null | null | null | 3.58463 | 2.194085 | null | CO_6022897445978868688942584 | 6022897445978868688942584625810134939883099827408908594348117782902073846104545964862760302962568813190842957066581413498537065920032577912856384063981440 | 1426781437300182483418716423470689141132642500750662720632706608314673018014350625882202990908663317942121796474827913355034757692291615532790632327606820 | [
[
5.226285934448242,
0,
0
],
[
-1.4746489524841309,
6.583748817443848,
0
],
[
-2.2293519973754883,
-2.6505401134490967,
6.062557220458984
]
] | [
[
-1.2541600465774536,
5.102910041809082,
2.6039509773254395
],
[
4.964423179626465,
0.04754599928855896,
0.19942499697208405
],
[
0.3302749991416931,
1.4895340204238892,
6.0126118659973145
],
[
-0.17935900390148163,
3.1420650482177734,
1.1245700120925903
... | [
true,
true,
true
] | Nb11 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 11 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_1_mp-109412_vacancies_Vac_0_2750_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/8977/MD_1144483922929517771178977.json | null | {"materials-project-id": "mp-109412", "temperature": 2750, "hash": "11444839229295177711789778886676627018376680042465910344293388420473560365941906410381493840719975923794590777890760057403287675068726977956136067325910861", "id": "MD_1144483922929517771178977"} | {"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_1019063178617751942725695 | 10190631786177519427256958041121611817482126413804893937690953708488647682055452658001900684964451499733899725798818240350816948626096881021296422773926744 | 2025-04-16T20:33:59 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -8.998304 | [
[
0.00013627999578602612,
-0.0000321100014843978,
0.000055410000641131774
]
] | [
[
-2.6772189140319824,
-0.000012000000424450263,
0.000018999999156221747
],
[
-0.000012000000424450263,
-2.6771750450134277,
0.000006000000212225132
],
[
0.000018999999156221747,
0.000006000000212225132,
-2.6771860122680664
]
] | true | null | null | null | null | null | 0.000151 | 0.000151 | null | CO_4845346133886570057381327 | 4845346133886570057381327306878967088026207820742573092760445141310159655563424099487128327286456525838879959363294196325173373574974050920350100267268667 | 5163893659047325387972347593163030454069403975143096198394462656224922924154441107263514357670686803442448843512988662741285792379650406489130032018352582 | [
[
2.890000104904175,
0,
0
],
[
0,
2.890000104904175,
0
],
[
0,
0,
2.890000104904175
]
] | [
[
0.008444000035524368,
0.04139399901032448,
2.845571994781494
]
] | [
true,
true,
true
] | Nb | Nb | A | [
"Nb"
] | [
1
] | [
41
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_3_sc_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1058423603014254303858947 | 10584236030142543038589474684371250735557980058992049969827397822732942907519784816387190511740190329921785186694425318008840716543254474200115117187018011 | 2025-04-16T21:51:46 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -78.970215 | [
[
27.185806274414062,
-20.726776123046875,
16.717618942260742
],
[
22.23930549621582,
-24.18135643005371,
-0.12612849473953247
],
[
26.660539627075195,
-22.220149993896484,
17.53226089477539
],
[
20.613117218017578,
-23.501232147216797,
-0.1256729066371917... | [
[
338.1783447265625,
-211.0801239013672,
6.938899040222168
],
[
-211.0801239013672,
335.3636169433594,
6.732411861419678
],
[
6.938899040222168,
6.732411861419678,
127.72463989257812
]
] | true | null | null | null | null | null | 38.883153 | 34.335196 | null | CO_9456761833226259976703376 | 9456761833226259976703376040314560007574615437869760950654429188938619846920949271709638463003188928786577444412365374065825388747636969626371238252483280 | 851334426936216303522375818468748894230507111072603486911732943838665883099931271193404198889807247331633469728101351547251609247856355495551019068733012 | [
[
2.607145071029663,
-3.7335638999938965,
0
],
[
2.607145071029663,
5.297851085662842,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.432494044303894,
0.8270540237426758,
1.3074860572814941
],
[
1.432494044303894,
0.8270540237426758,
6.537428855895996
],
[
2.8649940490722656,
3.3082070350646973,
1.3074860572814941
],
[
2.8649940490722656,
3.3082070350646973,
6.537428855895996
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_6_18",
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_6_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1059980518212735743767928 | 10599805182127357437679283823795822894660017735724502827522225270435002360305804899911627944913209698244775071941398378980616813401983016816307733857851215 | 2025-04-16T21:13:01 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -151.932343 | [
[
-0.31493014097213745,
-0.034483350813388824,
-0.05605224892497063
],
[
-0.34082484245300293,
-0.04863892123103142,
-0.025535939261317253
],
[
-0.1521114856004715,
0.0796222910284996,
0.14038321375846863
],
[
-0.06552526354789734,
-0.016572440043091774,
-... | [
[
-25.896793365478516,
-0.8998879790306091,
0.012223999947309494
],
[
-0.8998879790306091,
-26.537517547607422,
0.05880599841475487
],
[
0.012223999947309494,
0.05880599841475487,
-26.712255477905273
]
] | true | null | null | null | null | null | 0.855743 | 0.312958 | null | CO_1697488058092371498722735 | 1697488058092371498722735221194341021300723170793961567263800569419015481345616893523215751499854478952695687447871879419997911548265230576767238854701025 | 381989615621736910158912558481685944323288289274390851500086596309688095090067549844109895184954731567213138591647197738474224072491759608171665879072900 | [
[
8.633352279663086,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
8.632710456848145,
0.02676899917423725,
6.618368148803711
],
[
0.03693699836730957,
6.618564128875732,
3.3191120624542236
],
[
8.591336250305176,
3.368669033050537,
0.021375000476837158
],
[
8.625226020812988,
3.3471310138702393,
3.335947036743164
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_0_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1019100171385032741436503 | 10191001713850327414365033311328316387742774955656538785179649044883197031515405955946848913133981210252064916589997679161812230460830527053061844874726976 | 2025-04-16T15:45:01 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -142.041306 | [
[
1.9643653631210327,
0.05202819034457207,
3.419771909713745
],
[
2.386547327041626,
4.159018516540527,
-0.5846318602561951
],
[
5.410311698913574,
-1.9172855615615845,
2.1166422367095947
],
[
2.915788173675537,
-2.560750961303711,
-0.6121965050697327
],... | [
[
119.02671813964844,
-1.647948980331421,
-0.6669899821281433
],
[
-1.647948980331421,
122.6041488647461,
0.6051509976387024
],
[
-0.6669899821281433,
0.6051509976387024,
117.58222961425781
]
] | true | null | null | null | null | null | 7.310317 | 5.16868 | null | CO_1292190716622190139345967 | 12921907166221901393459672327442397959425579516776931403496010728082979916325774872323460088722865124079895294110399570002745835841578983725100355179885693 | 4954767113355897014200740420592855665456641379558746033171623087159766545851299852507192295708213719164537988629341387685556314851880240911217494552033092 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.043345928192139
]
] | [
[
0.19465400278568268,
0.23887500166893005,
0.14160999655723572
],
[
0.1996690034866333,
0.050981998443603516,
3.272646903991699
],
[
0.012866999953985214,
3.392812967300415,
0.14861199259757996
],
[
0.04587399959564209,
3.3413350582122803,
3.3314990997314... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_5_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4643341177856587998639277 | 464334117785658799863927759691147278752093536311647334941748619307371041636361711386771084666930964055329454839196159527971371565254490814029874829522829 | 2025-04-16T18:41:17 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -143.229904 | [
[
-0.9707078337669373,
-0.6922272443771362,
0.7714775800704956
],
[
-0.7456254363059998,
0.2361437976360321,
-2.1408510208129883
],
[
0.7389511466026306,
0.35065096616744995,
-0.8265010118484497
],
[
0.15444576740264893,
-0.2420583814382553,
-1.86650645732... | [
[
124.79114532470703,
5.2394490242004395,
0.4477350115776062
],
[
5.2394490242004395,
106.41414642333984,
-2.0987210273742676
],
[
0.4477350115776062,
-2.0987210273742676,
97.24150085449219
]
] | true | null | null | null | null | null | 3.170955 | 1.826 | null | CO_2842012131577805566875420 | 2842012131577805566875420631150410782982971496301726320728071036258525514802517963475408477061562220988476086905836731381858337796785356127074070207917244 | 12361485310926075918582241395010965089100207634145612519372653531212079570392395500151931613659984855578490141668454720879294955949647737070593234736157256 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.6995680332183838,
0.8915539979934692,
1.5601940155029297
],
[
1.6667059659957886,
0.8005459904670715,
6.5113348960876465
],
[
2.8079628944396973,
3.3497869968414307,
1.6854490041732788
],
[
2.8608040809631348,
3.249574899673462,
6.550331115722656
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_11_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4646193087186124743190098 | 4646193087186124743190098015037048230767453300261779258512131579342064302216650006813653074440939385930156804798971518421401782571662358296614486629366168 | 2025-04-16T18:47:34 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -157.10997 | [
[
1.9061087369918823,
1.5744715929031372,
0.5677338242530823
],
[
1.1993769407272339,
1.5984909534454346,
-0.4176378548145294
],
[
2.863201856613159,
1.7139009237289429,
-0.5986235737800598
],
[
1.5661864280700684,
1.1248992681503296,
0.27172455191612244
... | [
[
12.361041069030762,
11.02505874633789,
-0.2516689896583557
],
[
11.02505874633789,
-3.784877061843872,
0.28835800290107727
],
[
-0.2516689896583557,
0.28835800290107727,
18.06749725341797
]
] | true | null | null | null | null | null | 3.455413 | 1.783957 | null | CO_9253448353570855255158997 | 9253448353570855255158997238295419860555743198722726419792685098797114928026381378722829917398318022024094688806315729687330128099561456245412696219434404 | 7576808592451753361504109337967284229523596985267245829522871794860956984206618176596912955815935322712537407078504780705441453646117120469168972653624842 | [
[
6.641039848327637,
1.992311954498291,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.05401400104165077,
0.08730000257492065,
6.596136093139648
],
[
0.12840700149536133,
6.62346887588501,
3.315063953399658
],
[
6.612598896026611,
5.4454731941223145,
0.040709998458623886
],
[
0.03415900096297264,
3.403749942779541,
3.3557369709014893
]... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_6_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4649670388577498588514460 | 4649670388577498588514460694838636721516271109970102950281118099733554250312154917731613435306707895011460520650687874272557933121627741245152938947064602 | 2025-04-16T17:41:29 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -78.176216 | [
[
0.8957945704460144,
-0.06008166819810867,
0.3176787197589874
],
[
-0.704911470413208,
0.11860828101634979,
-0.006766779813915491
],
[
0.10617423802614212,
-0.09963799268007278,
-0.9982807636260986
],
[
0.020938469097018242,
-0.11958211660385132,
-1.47648... | [
[
17.79445457458496,
0.02127699926495552,
0.7916679978370667
],
[
0.02127699926495552,
16.613540649414062,
-0.10928100347518921
],
[
0.7916679978370667,
-0.10928100347518921,
16.6960391998291
]
] | true | null | null | null | null | null | 1.50865 | 0.996574 | null | CO_1206483601883693637324264 | 12064836018836936373242643242277311869881034535435750070247849706057684085334892109226512679939670696721984221962630935401146313592986699483970787694697925 | 6226447362076609427666174420395542212240084615316095562393516566753264207302798622937761475046972281693780241508060255314656598036940400056798161312702401 | [
[
5.78000020980835,
0,
0
],
[
0,
4.046000003814697,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
5.701435089111328,
0.4453890025615692,
1.3817429542541504
],
[
0.08772300183773041,
0.4188910126686096,
4.283383846282959
],
[
4.272564888000488,
2.4667410850524902,
0.19967299699783325
],
[
1.4835439920425415,
2.467879056930542,
2.8589138984680176
],
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_3_300_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4649751471843050209060339 | 4649751471843050209060339337097744173520536574170123428752005909662152082548154201998869167496266556717762786923166740130230534071846236282463450144976418 | 2025-04-16T21:22:14 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -144.901535 | [
[
2.8186216354370117,
-0.21545027196407318,
-0.6539358496665955
],
[
2.509328603744507,
0.004465360194444656,
0.367113322019577
],
[
0.23469501733779907,
-1.8353959321975708,
-0.7181033492088318
],
[
0.10565485805273056,
-2.0743770599365234,
0.083496801555... | [
[
92.45286560058594,
0.3818109929561615,
-0.1378680020570755
],
[
0.3818109929561615,
68.90131378173828,
0.6754249930381775
],
[
-0.1378680020570755,
0.6754249930381775,
15.167641639709473
]
] | true | null | null | null | null | null | 3.139143 | 2.395352 | null | CO_4782159854082566690846040 | 478215985408256669084604056930309898697046530765256552629953299823300914500953190111373900929104304380980878925250075203458586670105541116706247802941181 | 12169742430386236622042879455467175556500924290772398132706196468457231081193544857962303916010105295490516119855017356453787368739344266545731325150369616 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
13.597851753234863
]
] | [
[
1.5357120037078857,
0.837352991104126,
1.2802799940109253
],
[
1.5642969608306885,
0.818880021572113,
6.544710159301758
],
[
2.849492073059082,
3.2760539054870605,
1.2950199842453003
],
[
2.8635261058807373,
3.249413013458252,
6.5435380935668945
],
[... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_4_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4629510149133710360224331 | 4629510149133710360224331483976074886539659968273259077742721403229820795145753077863185611475931552356745187687548670108774906708576872545855063110349597 | 2025-04-16T15:42:34 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -139.357468 | [
[
6.712222576141357,
-0.19309821724891663,
-1.0193153619766235
],
[
6.7342023849487305,
0.5260463356971741,
0.42285776138305664
],
[
0.4550986588001251,
-3.3342864513397217,
-1.4206665754318237
],
[
0.23619192838668823,
-4.617588520050049,
-0.1241089180111... | [
[
116.66405487060547,
0.39821699261665344,
-0.4142239987850189
],
[
0.39821699261665344,
81.39424133300781,
0.06193999946117401
],
[
-0.4142239987850189,
0.06193999946117401,
21.83778190612793
]
] | true | null | null | null | null | null | 8.936408 | 5.503315 | null | CO_1096914342790564532372510 | 10969143427905645323725107247691488875923267320509025866420623924018569386206452985720018288480862653644864880213817720644988090727504566882762167969294657 | 12180588846495071359070166034136555241675346337414654912086957888601945949152781539711612026804377050035928311514704171015124388018369915983553615115991000 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
13.597851753234863
]
] | [
[
1.4410239458084106,
0.845766007900238,
1.2905679941177368
],
[
1.4690500497817993,
0.8115710020065308,
6.536946773529053
],
[
2.836353063583374,
3.3374838829040527,
1.320557951927185
],
[
2.8598580360412598,
3.3211278915405273,
6.548030853271484
],
[... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_4_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4630064515034891819883409 | 4630064515034891819883409608037153149309074220586546506504333651335058285152004208805598950692372195000330746479314274391701136120081425137069977405761636 | 2025-04-16T17:25:18 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -161.773972 | [
[
0.9384218454360962,
0.18316397070884705,
-0.3823065161705017
],
[
-0.02778811939060688,
0.8043352961540222,
-0.19504597783088684
],
[
0.4335654675960541,
0.41863757371902466,
-0.5726493000984192
],
[
0.2857491970062256,
0.007782320026308298,
0.1993811130... | [
[
9.571916580200195,
11.93140983581543,
0.057868000119924545
],
[
11.93140983581543,
-10.20433235168457,
0.12230899930000305
],
[
0.057868000119924545,
0.12230899930000305,
2.0970699787139893
]
] | true | null | null | null | null | null | 1.114237 | 0.710208 | null | CO_1800159411556900566457489 | 180015941155690056645748931426104372956255540864243020654530677588824938575899418293996669224298088476245113420818712438271998728997016226039479667885397 | 12471566150288097512780886084847396102888680418434310287612671328205608190132372571443898218353743799272950858684953293068889452079033990893430815246289020 | [
[
6.933448791503906,
0,
0
],
[
1.9082889556884766,
6.360962867736816,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
6.984453201293945,
0.47427499294281006,
0.021838000044226646
],
[
0.1737069934606552,
0.3665199875831604,
3.3096399307250977
],
[
8.005484580993652,
3.581799030303955,
0.07201699912548065
],
[
1.091475009918213,
3.637101888656616,
3.306364059448242
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_6_300_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7801/MD_6181352226882142026027801.json | null | {"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4660822799408989414729820 | 4660822799408989414729820666996607359035890354590942107512975019165147627510782958293536861704935753692672665083195678021540588716585017302334284002663065 | 2025-04-16T17:07:04 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -160.815613 | [
[
0.504849910736084,
0.3650910258293152,
0.9818643927574158
],
[
-0.3367878198623657,
0.16869020462036133,
-0.03617179021239281
],
[
-0.2422141432762146,
0.4270709156990051,
0.3774726986885071
],
[
0.12494257092475891,
-0.09634926170110703,
-0.093296751379... | [
[
43.9376106262207,
23.427539825439453,
-24.011032104492188
],
[
23.427539825439453,
43.62156295776367,
-23.947633743286133
],
[
-24.011032104492188,
-23.947633743286133,
45.07988357543945
]
] | true | null | null | null | null | null | 19.641081 | 4.577226 | null | CO_4877794067846317894915591 | 4877794067846317894915591656720081181253464579964133217067232326273478058213903754473091994899454660414455983657321688086679022622953116688407864190700858 | 7972649176501265931484105430823989621755591960278987937796947597215643664162376984250480663254722919108485556886622219243083219888276957909656052936396183 | [
[
6.639999866485596,
0,
0
],
[
0,
6.639999866485596,
0
],
[
0,
0,
6.639999866485596
]
] | [
[
1.6615279912948608,
1.6745949983596802,
1.6547189950942993
],
[
3.337538003921509,
6.6301798820495605,
0.0014659999869763851
],
[
4.959232807159424,
1.6860359907150269,
1.6735830307006836
],
[
6.6365838050842285,
3.3331429958343506,
0.00941300019621849
... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_interstitials_BCC2_db111_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1020243999979782753758584 | 10202439999797827537585844569267284576802695722093905794140781611039287047021019418404493897525265955285835306450146655791398704671608612582609536609607541 | 2025-04-16T18:28:43 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -120.394341 | [
[
0.046487610787153244,
0.1881115883588791,
0.11653020232915878
],
[
0.20738333463668823,
0.07253289967775345,
0.10159341990947723
],
[
-0.06711439043283463,
0.011228900402784348,
-0.11557318270206451
],
[
-0.06876877695322037,
-0.1341317743062973,
0.10501... | [
[
-4.081118106842041,
0.3665879964828491,
-0.4228540062904358
],
[
0.3665879964828491,
-3.486021041870117,
0.2092359960079193
],
[
-0.4228540062904358,
0.2092359960079193,
-4.621719837188721
]
] | true | null | null | null | null | null | 0.242054 | 0.148174 | null | CO_5745392605049625568778559 | 574539260504962556877855955518577044008291139949360261632834849190646667088408061514996487349941605226001573057367677779096463373940744667942527017057214 | 4240894456468107692094634416728567108152199886868076603723891241092647314411678541695771478257572686969065142001936556188861072391247748753874715546800750 | [
[
5.374342918395996,
0,
0
],
[
-1.5164250135421753,
6.770261764526367,
0
],
[
-2.2925078868865967,
-2.725627899169922,
6.234304904937744
]
] | [
[
-0.993287980556488,
-0.4213550090789795,
3.1378250122070312
],
[
1.6359319686889648,
0.5108100175857544,
2.1234419345855713
],
[
-1.024994969367981,
4.587478160858154,
0.8338760137557983
],
[
-0.9689800143241882,
2.032444953918457,
1.6354949474334717
]... | [
true,
true,
true
] | Nb12 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 12 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_1_mp-109412_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0729/MD_7850785970781501307110729.json | null | {"materials-project-id": "mp-109412", "hash": "7850785970781501307110729117664060505944036540526046883730410854697550779701861358892905385283548727595024586304017556990809241874799283634000732459100757", "id": "MD_7850785970781501307110729"} | {"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_1020175172373351821825806 | 10201751723733518218258061853023220657725109061912955139523200539271334929866591807847764044755705942539165542974470768685452302202672758230483705807993685 | 2025-04-16T18:34:55 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -263.7388 | [
[
6.593875885009766,
6.596794128417969,
6.850196838378906
],
[
6.288710117340088,
6.338223457336426,
-1.1501998901367188
],
[
6.290510177612305,
-1.1903479099273682,
6.115425109863281
],
[
4.524779319763184,
-0.33429935574531555,
-0.19962440431118011
],
... | [
[
249.045166015625,
-0.20847399532794952,
-0.25376999378204346
],
[
-0.20847399532794952,
248.43710327148438,
0.18756499886512756
],
[
-0.25376999378204346,
0.18756499886512756,
249.42628479003906
]
] | true | null | null | null | null | null | 11.648484 | 6.572996 | null | CO_4364426321745554867564070 | 4364426321745554867564070382240496558535320734684008086159099906216850081445454801618180803544938508616939916273406134413935045355156401798831216281092219 | 8025741276956796795263812972238920145935401516576000973460481519444765856521640704169721862663380773446611296562312620144191750098133317866605331108191744 | [
[
7.700467109680176,
0,
0
],
[
0,
7.700467109680176,
0
],
[
0,
0,
7.700467109680176
]
] | [
[
0.11449199914932251,
0.11830200254917145,
0.11259400099515915
],
[
0.08271999657154083,
0.07206500321626663,
4.225350856781006
],
[
0.06873299926519394,
4.232525825500488,
0.07767300307750702
],
[
0.03614899888634682,
4.232582092285156,
4.231986045837402... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_2_mp-8636_elastic_B222_dist03_11_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1020693612401243095407620 | 10206936124012430954076209931250688409055410748037476517319995236597079523974070635926808097103050437964915070815119594866942178869130486727690437615022377 | 2025-04-17T18:16:17 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -304.306396 | [
[
-0.13133220374584198,
0.5054599642753601,
1.0217818021774292
],
[
0.4282182455062866,
0.5873550772666931,
0.08755367994308472
],
[
0.11047641187906265,
-0.5480715036392212,
-0.3940693140029907
],
[
-0.639431357383728,
-0.4472625255584717,
0.3976587951183... | [
[
-18.039356231689453,
-0.3124710023403168,
-0.17950700223445892
],
[
-0.3124710023403168,
-14.014967918395996,
-1.208122968673706
],
[
-0.17950700223445892,
-1.208122968673706,
-11.322713851928711
]
] | true | null | null | null | null | null | 1.322186 | 0.708533 | null | CO_8065779320331481151190301 | 8065779320331481151190301463859906850767057241780424700374176699020653502767286000626030160005432115257698259084170127484744170928986746265787611685543302 | 12153392794416810571586155968328811231146583889217884843691584621293794009715484224482130483820005184785729374869569933087548692434777369051880273969290202 | [
[
8.450700759887695,
0,
0
],
[
0,
8.450700759887695,
0
],
[
0,
0,
8.450700759887695
]
] | [
[
0.057096999138593674,
0.12954099476337433,
4.114513874053955
],
[
0.06897500157356262,
4.172004222869873,
8.373396873474121
],
[
0.06742300093173981,
4.266153812408447,
4.336733818054199
],
[
4.302888870239258,
0.022268999367952347,
8.427988052368164
]... | [
true,
true,
true
] | Nb31 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_vacancies_Vac_0_300_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3149/MD_1060721547105265684003149.json | null | {"materials-project-id": "mp-8636", "temperature": 300, "hash": "10607215471052656840031490997059533313798759316669415955773353131623765729171456524186559826380778016818841435680244426285634101727807798970869489461544384", "id": "MD_1060721547105265684003149"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1019696123130899217335625 | 10196961231308992173356255869111709463518680672842808972439326667091535309191292216694957452826744295474064009216088751529457349106202138913403252137768703 | 2025-04-16T20:37:32 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -305.583557 | [
[
1.8033876419067383,
-0.000003870000000461005,
2.82639741897583
],
[
0.23091404139995575,
0.000005890000011277152,
0.02939511090517044
],
[
1.8033802509307861,
0.000008390000402869191,
2.82637882232666
],
[
0.23092664778232574,
-0.000002499999936844688,
0... | [
[
-10.05636215209961,
-0.0001340000017080456,
27.303287506103516
],
[
-0.0001340000017080456,
-14.623442649841309,
0.00010699999984353781
],
[
27.303287506103516,
0.00010699999984353781,
68.86813354492188
]
] | true | null | null | null | null | null | 3.352861 | 1.792753 | null | CO_7357292506465744439588109 | 7357292506465744439588109544162665494778456647346720907456502596608716448566702443275474388490405689714927628106346109359409932856966284209065338817572586 | 12584179454260974111046466634146930934724311462850373760403643854878776110915745211452503112256280289459973191638829674257454676561602825399481280828258706 | [
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
2.5386159420013428,
0,
8.462052345275879
]
] | [
[
0,
0,
0
],
[
8.462052345275879,
0,
4.2310261726379395
],
[
0,
4.2310261726379395,
0
],
[
8.462052345275879,
4.2310261726379395,
4.2310261726379395
],
[
4.2310261726379395,
0,
0
],
[
4.2310261726379395,
0,
4.231026172637939... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_2_mp-8636_elastic_B222_dist03_10_7",
"Nb_iter_al_Nb_iter1_2_mp-8636_elastic_B222_dist03_10_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1019735347170781871966736 | 10197353471707818719667363057384962342329624106631337442135953260180269741140846954376592888279434689691503718216074140798218702255492184425107794043481349 | 2025-04-16T16:33:14 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -156.126205 | [
[
-0.011383620090782642,
2.7899117469787598,
1.6518911123275757
],
[
-0.20532532036304474,
3.1563985347747803,
1.479568600654602
],
[
0.29064249992370605,
-0.19916263222694397,
-0.13761849701404572
],
[
0.021330880001187325,
-0.11331105977296829,
0.1076793... | [
[
22.307754516601562,
-0.2397419959306717,
0.03821000084280968
],
[
-0.2397419959306717,
11.665933609008789,
8.544054985046387
],
[
0.03821000084280968,
8.544054985046387,
-6.6545939445495605
]
] | true | null | null | null | null | null | 3.902837 | 1.876388 | null | CO_7451223249693120227817901 | 745122324969312022781790125753886942105727393690965555395428830067314516504259362264461244271782992356078432056361579167599247926382849334128386716538611 | 10466703124358854025227137626674708740569121571838782066559557182197204734108794752174611983817551240707167689114804122943321021842862300640772885476489122 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
1.992311954498291
],
[
0,
0,
6.641039848327637
]
] | [
[
0.00021699999342672527,
0.027946999296545982,
6.628159999847412
],
[
0.028463000431656837,
6.632093906402588,
5.315834045410156
],
[
6.610118865966797,
3.356764078140259,
6.6571431159973145
],
[
6.635439872741699,
3.340657949447632,
3.332426071166992
]... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_8_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1060620943635100362189867 | 10606209436351003621898673620119390573410629181468561445889641876627394076334996565284178627388437101925879653426894707761303102047525990834286731634529125 | 2025-04-16T21:51:00 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -156.432648 | [
[
5.540398120880127,
-0.7766781449317932,
0.40623459219932556
],
[
4.476078510284424,
-0.17462483048439026,
-0.026801109313964844
],
[
5.278254508972168,
-0.7557377219200134,
-0.8741062879562378
],
[
4.136934757232666,
-0.30701228976249695,
0.3541345596313... | [
[
53.209476470947266,
0.057314999401569366,
0.18809600174427032
],
[
0.057314999401569366,
32.96998977661133,
0.1303420066833496
],
[
0.18809600174427032,
0.1303420066833496,
32.40537643432617
]
] | true | null | null | null | null | null | 5.624697 | 3.727502 | null | CO_2134385659968062732268339 | 2134385659968062732268339518147425072403318537575604050016465811211026897694120697106121804754829532104510634150958666423973352695765114354070224159165039 | 2235573387187554086154334560801388457734621993023156618383261646378553424810284639622119879584458265220718013918322906351309013840022799361684744043454933 | [
[
6.043345928192139,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.023188000544905663,
0.03684600070118904,
6.609661102294922
],
[
0.0749799981713295,
6.6093220710754395,
3.318556070327759
],
[
6.007804870605469,
3.387305974960327,
0.028925999999046326
],
[
0.010699000209569931,
3.357661008834839,
3.3426589965820312
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_1_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1061100908529186644001948 | 10611009085291866440019483708061179804930723969210906208331080069422458523381960490500557349438985307276300238581437437233885429924488644273097397506009236 | 2025-04-16T21:13:40 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -156.434647 | [
[
2.9463703632354736,
1.7479132413864136,
0.2542820870876312
],
[
2.474079132080078,
1.7039178609848022,
-0.2115425318479538
],
[
3.424708843231201,
1.7586935758590698,
-0.3802677094936371
],
[
2.6371896266937256,
1.420594334602356,
0.20612281560897827
]... | [
[
12.032556533813477,
9.959750175476074,
-0.12383600324392319
],
[
9.959750175476074,
-6.467886924743652,
0.035555001348257065
],
[
-0.12383600324392319,
0.035555001348257065,
20.71744728088379
]
] | true | null | null | null | null | null | 3.868622 | 1.90585 | null | CO_1879455325319878308126385 | 1879455325319878308126385434871525440709247287543546655303280841767742564070266676261055603331896156809061889986020548986378355260733399452064638105189776 | 9263192857700697241742260941151894359530886106143309363381702549578053407457325935143161315917196245065821608581844447635564054344513802144381485004209440 | [
[
6.641039848327637,
1.992311954498291,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.013260000385344028,
0.03337499871850014,
6.61903190612793
],
[
0.04979600012302399,
6.625864028930664,
3.3189220428466797
],
[
6.613866806030273,
5.367146015167236,
0.02050199918448925
],
[
0.005272999871522188,
3.3533530235290527,
3.3360071182250977
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_6_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1061178961574043437985184 | 10611789615740434379851849828768447279117243239988943623712273932585700338845533741194047722207013116873720153730173440569778806422762443990198627172451304 | 2025-04-16T19:04:33 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -74.446083 | [
[
0.80708247423172,
-0.8205670118331909,
0.6224597096443176
],
[
-0.489411860704422,
0.8382496237754822,
-0.4234688878059387
],
[
1.1120905876159668,
0.489510715007782,
0.8555178046226501
],
[
-0.37947553396224976,
-0.3982119560241699,
-1.445255994796753
... | [
[
-14.337580680847168,
1.4204620122909546,
4.044372081756592
],
[
1.4204620122909546,
-10.751009941101074,
-0.9956009984016418
],
[
4.044372081756592,
-0.9956009984016418,
-14.784939765930176
]
] | true | null | null | null | null | null | 1.546396 | 1.178318 | null | CO_3586859386252069755846072 | 3586859386252069755846072727082925504578244982835116731093094825619951978224584258240332314120984052414861945176632787287068989960169049235428101689144438 | 10782561986824002618564717903095264491480158728258329852947868186356363333270986543224115854936836511680565733465075615903878374599235492885138891222163372 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
1.7339999675750732,
0,
5.78000020980835
]
] | [
[
6.784017086029053,
0.9110320210456848,
5.395359039306641
],
[
6.426358222961426,
4.8782639503479,
3.3844850063323975
],
[
2.2577779293060303,
3.5516209602355957,
5.5528740882873535
],
[
5.164790153503418,
2.344327926635742,
3.070451021194458
],
[
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_10_300_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1061852005230093511119771 | 10618520052300935111197712611377053510929841256487107469989816334504236568056891520729284828438348130223568023723933250564166455111766201841454072282578179 | 2025-04-16T22:03:29 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -145.267227 | [
[
-0.9081379175186157,
-2.072347402572632,
-0.1197066381573677
],
[
0.60100919008255,
1.4184752702713013,
1.2660391330718994
],
[
0.16641537845134735,
-0.8818531036376953,
-0.592162549495697
],
[
1.502564549446106,
-0.7544196248054504,
-0.6637890338897705
... | [
[
-16.598064422607422,
-8.062091827392578,
-1.834733009338379
],
[
-8.062091827392578,
-16.890249252319336,
1.3447190523147583
],
[
-1.834733009338379,
1.3447190523147583,
-16.725170135498047
]
] | true | null | null | null | null | null | 3.998012 | 1.499281 | null | CO_1254872493569852286199549 | 12548724935698522861995493685657268522057506450867878481675521220320812832831755249973169395105791808617621239788962693510587648793693535626431902928706736 | 11241602933004177403836460317083541244638684438784641331969249797525942677075413018956089408913595965525035341355968923700727426658132962339515889018332053 | [
[
7.058581829071045,
0,
0
],
[
2.3257269859313965,
5.236761093139648,
0
],
[
0,
0,
10.459916114807129
]
] | [
[
4.888060092926025,
3.237154960632324,
8.330679893493652
],
[
2.504326105117798,
0.8731920123100281,
6.007515907287598
],
[
3.7676639556884766,
3.9251949787139893,
1.3372620344161987
],
[
2.4764060974121094,
3.9528820514678955,
6.796093940734863
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_2_2750_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7143/MD_1070687034339762907547143.json | null | {"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1061700406158761886140803 | 10617004061587618861408030348080600218663327233035614145170990952798854981148083869603328646748517755376168072219344116897723341175089262094718307757695950 | 2025-04-16T16:32:13 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -151.674774 | [
[
-0.5274180173873901,
-0.17109675705432892,
0.014131889678537846
],
[
-0.5670472979545593,
-0.05937638878822327,
-0.11556997150182724
],
[
-0.09233611822128296,
0.1095588207244873,
0.2514665424823761
],
[
0.042271148413419724,
-0.06015921011567116,
-0.099... | [
[
-25.9962100982666,
-1.9938249588012695,
-0.14791500568389893
],
[
-1.9938249588012695,
-25.509822845458984,
0.33137398958206177
],
[
-0.14791500568389893,
0.33137398958206177,
-26.550317764282227
]
] | true | null | null | null | null | null | 1.898238 | 0.607894 | null | CO_1550719544675832729146284 | 1550719544675832729146284532341506394596129697322375684518337936574304018841746054544608181604230259793969639240730628453184232816834691030372356984540384 | 10611462144871604524795112616779823681636084414079156150122272726453103193279620812109521074055067536463008167572917511204859826934877477664316623895131710 | [
[
8.633352279663086,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
8.628742218017578,
0.06061200052499771,
6.58889102935791
],
[
0.08086299896240234,
6.589334011077881,
3.3169848918914795
],
[
8.536112785339355,
3.4310901165008545,
0.05012999847531319
],
[
8.614242553710938,
3.38102388381958,
3.3552169799804688
],
[... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_0_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1020227958563074913313383 | 10202279585630749133133833412506842634492586283371972702303875707755293895341855659171325660536163765972305244629574180500561848804605740926026020852539682 | 2025-04-16T16:06:23 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -149.922226 | [
[
1.0955440998077393,
-0.9348214268684387,
0.12206874787807465
],
[
0.16317692399024963,
-1.047576665878296,
-0.1153615415096283
],
[
1.4005155563354492,
0.4733765125274658,
0.14830848574638367
],
[
0.34521546959877014,
0.7784188389778137,
0.55731827020645... | [
[
-12.849984169006348,
-9.288333892822266,
1.0201619863510132
],
[
-9.288333892822266,
-14.51241397857666,
1.7189170122146606
],
[
1.0201619863510132,
1.7189170122146606,
-14.092997550964355
]
] | true | null | null | null | null | null | 2.020746 | 1.048438 | null | CO_7083838155322963251484113 | 7083838155322963251484113895825078461158196304489952909839157275704073571574087544794429454006856250705795520377474193880690135970839741241557735362044064 | 4653954479946248747425587524825746376213160686033665184669239580280706798306347004824749003835406243022136317509728089110386269879800974303156215281723585 | [
[
6.641039848327637,
0,
0
],
[
0,
8.633352279663086,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
6.0738959312438965,
0.3216190040111542,
0.10113400220870972
],
[
6.151413917541504,
0.4502060115337372,
3.3690500259399414
],
[
6.48563814163208,
3.4245009422302246,
0.00872000027447939
],
[
6.559477806091309,
3.325165033340454,
3.22143292427063
],
[... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_2_300_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7801/MD_6181352226882142026027801.json | null | {"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1020216079210689384532255 | 10202160792106893845322556298586591951651281554165162108238155359549552991255359606211358972167802272570030300101059171262812539420590056648277785346190705 | 2025-04-16T21:21:56 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -130.240067 | [
[
7.101293563842773,
0.9650097489356995,
9.27331829071045
],
[
5.618594646453857,
0.17394903302192688,
-0.3380364179611206
],
[
0.17543095350265503,
-1.278355598449707,
9.82845401763916
],
[
0.05847657844424248,
-3.180102586746216,
-0.4658701419830322
],... | [
[
163.21502685546875,
0.3336920142173767,
0.1041169986128807
],
[
0.3336920142173767,
130.89443969726562,
6.9565582275390625
],
[
0.1041169986128807,
6.9565582275390625,
107.82373809814453
]
] | true | null | null | null | null | null | 11.883595 | 7.575976 | null | CO_1258321226495427307116307 | 12583212264954273071163074202631950970068385197747701892149767765861414137921056548350920521847139299740948082083673194604759580866479431346469954895045768 | 11207126952440588895802506916890058965272621481273371911749526410759824252346410844187585295614632569344357869848877617612073042555214958502251684641071761 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.5012199878692627,
0.8418059945106506,
1.3817319869995117
],
[
1.4907230138778687,
0.8226150274276733,
6.536968231201172
],
[
2.855937957763672,
3.298029899597168,
1.4048739671707153
],
[
2.863517999649048,
3.2884299755096436,
6.5387349128723145
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_5_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4666326795395876166745921 | 4666326795395876166745921819368270082422587545305082641511932936318921385892256533745570415989615367544652829605670378911157145373756087168354846434013548 | 2025-04-16T18:41:33 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -153.452194 | [
[
0.37453967332839966,
-0.48736312985420227,
2.3290631771087646
],
[
0.6277722120285034,
2.8128390312194824,
-2.5362813472747803
],
[
-0.08072040975093842,
0.23844164609909058,
-1.417648196220398
],
[
2.5931053161621094,
1.0139952898025513,
-1.440949916839... | [
[
15.462796211242676,
2.361983060836792,
-2.1608190536499023
],
[
2.361983060836792,
22.017841339111328,
0.22839200496673584
],
[
-2.1608190536499023,
0.22839200496673584,
6.015798091888428
]
] | true | null | null | null | null | null | 3.900371 | 2.226888 | null | CO_7038292657432350351910945 | 7038292657432350351910945858003686213488917669940512096379916653644354318431745666473635517428418118557823805671725601284157254934651456975473827348718132 | 7958708012212087430220751683260405087079964275207118867653609418007417593411326173014755530988636509764792286299787937586289997134847604560269514220584175 | [
[
5.729979991912842,
0,
0
],
[
-2.864989995956421,
4.962307929992676,
0
],
[
-1.296002984046936,
-2.244741916656494,
10.459916114807129
]
] | [
[
-0.6908569931983948,
2.0046660900115967,
3.248425006866455
],
[
2.388529062271118,
1.8120100498199463,
4.181520938873291
],
[
1.1023279428482056,
2.7820239067077637,
1.5145059823989868
],
[
0.045784998685121536,
-1.0970150232315063,
6.956023216247559
]... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_10_2750_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7143/MD_1070687034339762907547143.json | null | {"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4661759490041482896072327 | 4661759490041482896072327682408746030466695960124335590026413945624396663122881702259785162772041365102533171798271735184546281213882590920270499716457859 | 2025-04-16T15:44:34 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -307.528381 | [
[
-2.3694615364074707,
2.3255605697631836,
1.2442227602005005
],
[
-1.2066329717636108,
-0.832305371761322,
0.6221457123756409
],
[
1.0440973043441772,
1.0067353248596191,
0.08703462779521942
],
[
-0.22516678273677826,
0.5179771184921265,
0.846491336822509... | [
[
16.905698776245117,
2.032921075820923,
3.4910080432891846
],
[
2.032921075820923,
5.586184978485107,
7.9356160163879395
],
[
3.4910080432891846,
7.9356160163879395,
20.677146911621094
]
] | true | null | null | null | null | null | 3.801044 | 1.923144 | null | CO_6513845076151439583664786 | 6513845076151439583664786738884908677062426292010396107383438450726385140829438576029185478153704005794524908497609550027102190914780303097940435680781764 | 11539207045936017971034348670820096355774022805444453364631107198115940321787130864800624378821889037625686133410582840794029552773386259160021811157456968 | [
[
8.83464241027832,
0,
0
],
[
-2.4315528869628906,
8.105175971984863,
0
],
[
0,
0,
8.462052345275879
]
] | [
[
0.07145799696445465,
6.78919792175293,
7.416822910308838
],
[
3.72141695022583,
1.7883670330047607,
2.7819790840148926
],
[
0.1601710021495819,
1.4235420227050781,
2.5730791091918945
],
[
1.8431990146636963,
3.591658115386963,
3.5131940841674805
],
[... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_7_2750_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2610/MD_9695700431225358294162610.json | null | {"materials-project-id": "mp-8636", "temperature": 2750, "hash": "9695700431225358294162610531726619815693770691002625532263050341003019413129442352998265800709286124634565530491049532059586090564251161341278648107844460", "id": "MD_9695700431225358294162610"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4664454501897556191456407 | 4664454501897556191456407292040182418593029161082323448971716420792131592249291350910247128126001299313745706291420374511049125738418146461329187518486232 | 2025-04-16T17:11:10 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -139.734207 | [
[
2.4191226959228516,
-0.8042241334915161,
4.329777717590332
],
[
0.956464946269989,
0.8142717480659485,
-1.2188414335250854
],
[
1.5103380680084229,
-0.43189600110054016,
2.954873561859131
],
[
0.45288407802581787,
-2.073591709136963,
-0.9935073852539062
... | [
[
140.24295043945312,
3.992453098297119,
0.13235199451446533
],
[
3.992453098297119,
109.19656372070312,
1.043792963027954
],
[
0.13235199451446533,
1.043792963027954,
99.6756820678711
]
] | true | null | null | null | null | null | 5.721325 | 3.8927 | null | CO_9388034688395645378378812 | 9388034688395645378378812412346729748300372130265649922332147362035955154064895955254359746515904967789430544509926307889586904563037551135568898663371159 | 5074841228651433344061445551819202653268837741067829504682463239254521710878373336544795575085052117527126838505992058259665751821150727766613944031129669 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.6154630184173584,
0.8925589919090271,
1.4555189609527588
],
[
1.6156740188598633,
0.7920939922332764,
6.5301361083984375
],
[
2.794645071029663,
3.355772018432617,
1.57784104347229
],
[
2.8551130294799805,
3.2906079292297363,
6.562318801879883
],
[... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_11_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4688384199240329177313839 | 4688384199240329177313839934638818591939389992997397924548094233384310596037868452420959409468816890579639860148292931585086276767422228441378312299573254 | 2025-04-16T21:44:51 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -118.409073 | [
[
11.903903007507324,
1.4763224124908447,
13.422525405883789
],
[
8.334712982177734,
0.012689629569649696,
0.1809471994638443
],
[
-0.00005591000081039965,
-4.646204948425293,
16.073083877563477
],
[
-0.0007053699810057878,
-4.137676239013672,
-0.286459237... | [
[
188.07827758789062,
0.0021170000545680523,
0.00033999999868683517
],
[
0.0021180000621825457,
163.79681396484375,
7.264453887939453
],
[
0.00033999999868683517,
7.264453887939453,
121.07782745361328
]
] | true | null | null | null | null | null | 18.001295 | 11.173543 | null | CO_1109781470395077673634295 | 11097814703950776736342959626607282599654822262846368707629171987786110046654391160931777464041774484638963020176026095133792559206363303314763631606594635 | 9449481769899560314618205797486468599172451988868688326466905660127873958636362242723817351775959181247620030344283449205583758207964452702928252347013204 | [
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] | [
[
1.432494044303894,
0.8270540237426758,
1.3074860572814941
],
[
1.432494044303894,
0.8270540237426758,
6.537428855895996
],
[
2.8649940490722656,
3.3082070350646973,
1.3074860572814941
],
[
2.8649940490722656,
3.3082070350646973,
6.537428855895996
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_11_8",
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_5_7",
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_11_4",
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_... | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4688743968776779957860567 | 4688743968776779957860567141485170721109512879311372762970533980942113333185251848785125819532534128349640068643447433553488164551751565237024247013589155 | 2025-04-16T18:14:38 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -66.104576 | [
[
-0.07882563769817352,
1.2276067733764648,
0.08355925977230072
],
[
0.16266140341758728,
1.224105715751648,
-0.1753343939781189
],
[
0.3794630467891693,
-0.8866604566574097,
-0.033577218651771545
],
[
-0.44953396916389465,
-1.313590407371521,
0.1606057584... | [
[
-24.129459381103516,
-0.7978569865226746,
-0.021115999668836594
],
[
-0.7978569865226746,
-24.546451568603516,
0.6270809769630432
],
[
-0.021115999668836594,
0.6270809769630432,
-24.341873168945312
]
] | true | null | null | null | null | null | 1.397639 | 1.13571 | null | CO_1371656680481160370982643 | 137165668048116037098264326541013187872083607610204644706914128358397289820020605367356263434572997210646372442842800913593699113062879434187538415599551 | 11574434624363420349577659534766351391572670600089343772104324280275259201468061384892623101859348339363297038789486795106395121819454108194229483053019467 | [
[
5.78000020980835,
0,
0
],
[
0,
7.513999938964844,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
0.0005859999801032245,
0.04512999951839447,
5.737316131591797
],
[
0.07372500002384186,
7.464661121368408,
2.8871140480041504
],
[
5.702305793762207,
2.9491961002349854,
0.04106299951672554
],
[
5.764585018157959,
2.9066529273986816,
2.9206318855285645
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_3_sc_elastic_B222_dist03_2_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4685727046688496226177835 | 4685727046688496226177835268032603967964902914132793699714707929564366027220219798864640160966793347340968973994972596704585262694979342329529730099939672 | 2025-04-16T16:23:19 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -306.233215 | [
[
1.9599499702453613,
1.1112650632858276,
0.41270723938941956
],
[
1.8738782405853271,
1.3014558553695679,
-0.29783469438552856
],
[
2.5888378620147705,
1.6524821519851685,
-0.37934061884880066
],
[
2.631680727005005,
1.3599882125854492,
0.3993658125400543... | [
[
60.87274169921875,
24.659921646118164,
0.4202989935874939
],
[
24.659921646118164,
-8.7538480758667,
-0.16944299638271332
],
[
0.4202989935874939,
-0.16944299638271332,
-13.34666633605957
]
] | true | null | null | null | null | null | 3.587314 | 1.641289 | null | CO_7415434215973189130087352 | 7415434215973189130087352276393847033807800227398870898632772920848894584533610828086971223048987729865657470526499461708274281926547306388764338427064452 | 9100665732680087596915549544348360621397716908142380052324372259375482342675138213665018057401547792000260865785435066174085206359127462678742047705735366 | [
[
8.462052345275879,
2.5386159420013428,
0
],
[
0,
8.462052345275879,
0
],
[
0,
0,
8.462052345275879
]
] | [
[
0.022027000784873962,
0.043379999697208405,
8.43784236907959
],
[
0.0674469992518425,
8.44565486907959,
4.231547832489014
],
[
8.434544563293457,
6.839870929718018,
0.02792299911379814
],
[
0.013749999925494194,
4.274624824523926,
4.253286838531494
],
... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_2_mp-8636_elastic_B222_dist03_6_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4673526174364447394856734 | 4673526174364447394856734044738942067751208014847422126174525858738331989031893475909510546786175675836393438420466480239672728262928319592782236254565532 | 2025-04-16T21:29:37 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -128.317047 | [
[
13.984475135803223,
13.984479904174805,
13.984475135803223
],
[
6.19320821762085,
6.193208694458008,
-2.8486056327819824
],
[
6.193209171295166,
-2.8486101627349854,
6.193206310272217
],
[
3.8072516918182373,
-2.2062251567840576,
-2.2062222957611084
],... | [
[
144.2798614501953,
3.5131309032440186,
3.5131280422210693
],
[
3.5131309032440186,
144.27984619140625,
3.5131540298461914
],
[
3.5131280422210693,
3.5131540298461914,
144.27989196777344
]
] | true | null | null | null | null | null | 24.221824 | 8.696046 | null | CO_1203911902382926927923793 | 12039119023829269279237935140142338888922738402888593854485037679840034354914698334552243772546831784451215054635326518481396199221671444752027754046131658 | 13348926773820829665754593144162250717908147838011605670296381265704933938119704689415944360012570240555361459229879541315612807545853581613048454026381452 | [
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.043345928192139
]
] | [
[
0,
0,
0
],
[
0,
0,
3.3205199241638184
],
[
0,
3.3205199241638184,
0
],
[
0,
3.3205199241638184,
3.3205199241638184
],
[
3.3205199241638184,
0,
0
],
[
3.3205199241638184,
0,
3.3205199241638184
],
[
3.320519924163818... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_7_2",
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_9_14",
"Nb_iter_al_Nb_iter0_T688_0_mp-75_elastic_B222_dist03_11_7",
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_11_3",
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_5_13",
... | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4682814771041138202679017 | 4682814771041138202679017363103732524145020292555286159850695586624936517779328164562243079977113952308913028165369208740552965819423881189734048918984612 | 2025-04-16T17:12:08 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -157.04007 | [
[
0.040584541857242584,
0.9585418105125427,
-1.2352088689804077
],
[
-0.8200846910476685,
2.0910208225250244,
-1.8980298042297363
],
[
0.8044030666351318,
-0.9640297293663025,
-0.6527180671691895
],
[
0.019300969317555428,
-0.6051198840141296,
0.0619285106... | [
[
19.487350463867188,
-0.6672229766845703,
0.008303999900817871
],
[
-0.6672229766845703,
10.942099571228027,
-9.624353408813477
],
[
0.008303999900817871,
-9.624353408813477,
-3.2917070388793945
]
] | true | null | null | null | null | null | 3.714876 | 1.839176 | null | CO_1294791049936167963227277 | 12947910499361679632272779778497278499151916799119816910085331983236970797531582968438563385695495133919646001511902248186746243944359893785704577368614042 | 4591327799177876500488465278237487532800353775779985361969156324679276537029938236401546137387388165233050655023070770994749093207594903300412347889496622 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
-1.992311954498291
],
[
0,
0,
6.641039848327637
]
] | [
[
0.0016070000128820539,
0.10387399792671204,
6.565083980560303
],
[
0.07526800036430359,
0.006909999996423721,
3.286137104034424
],
[
6.558334827423096,
3.418168067932129,
0.039806999266147614
],
[
6.62532901763916,
3.3745009899139404,
3.3527278900146484
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_9_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1063866292255859695965407 | 10638662922558596959654079443015559449184015108500631693880189014812968239199363399126327059967725768424896309054355365947501845038719068128489759379551552 | 2025-04-16T16:28:43 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -299.303223 | [
[
-0.02591722086071968,
-0.23129013180732727,
0.02015376091003418
],
[
0.0577964186668396,
-0.07303211092948914,
-0.017952850088477135
],
[
-0.010159710422158241,
0.5946652889251709,
-0.15240909159183502
],
[
0.0354301892220974,
0.5570260286331177,
0.11758... | [
[
-57.70173263549805,
0.09645400196313858,
-0.011460999958217144
],
[
0.09645400196313858,
-15.632427215576172,
0.29254698753356934
],
[
-0.011460999958217144,
0.29254698753356934,
-57.629302978515625
]
] | true | null | null | null | null | null | 0.775625 | 0.395276 | null | CO_1622705016187129212855894 | 1622705016187129212855894189950371427726459590653421122927129106616492818047177006357815044469539884936427562658812943299782645509752922195143169358304041 | 4552365531909828574892025408496015855288395481448592513443003419186475897162791042477925190039403340904936427834398640526719875298848725972343054305377589 | [
[
8.462052345275879,
0,
0
],
[
0,
11.000667572021484,
0
],
[
0,
0,
8.462052345275879
]
] | [
[
0.001158999977633357,
0.006750000175088644,
8.456981658935547
],
[
0.010515999980270863,
10.99517822265625,
4.231227874755859
],
[
8.452878952026367,
4.243390083312988,
0.005830000154674053
],
[
8.461285591125488,
4.2380571365356445,
4.235424995422363
... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_2_mp-8636_elastic_B222_dist03_2_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1021306186283526928667424 | 10213061862835269286674241643792784013337515742849701754209466763496949942896757620823668166402287724850924062006261904138624179862111148944282490408638910 | 2025-04-16T18:07:55 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -151.3759 | [
[
1.7402979135513306,
-4.5232415199279785,
-0.019428469240665436
],
[
0.5656963586807251,
-3.6076009273529053,
0.08447019010782242
],
[
3.4938910007476807,
-2.797530174255371,
-0.10352454334497452
],
[
2.855498790740967,
-2.2646450996398926,
0.026204459369... | [
[
48.40833282470703,
-33.94513702392578,
-0.006202999968081713
],
[
-33.94513702392578,
49.1417236328125,
0.2578029930591583
],
[
-0.006202999968081713,
0.2578029930591583,
13.234435081481934
]
] | true | null | null | null | null | null | 4.988445 | 3.847184 | null | CO_8982234652533899454891427 | 8982234652533899454891427566227856777205207204424090416816006261819750421331729698459193272244812327092703303240258871576114867593076074373551667632442300 | 4389507084145006424197832296659785747032171327219216517569821740286410669418938018458774305599164513210665354889561480135856610661534827799776125892810885 | [
[
2.8187739849090576,
-4.036625862121582,
0
],
[
2.8187739849090576,
5.7278900146484375,
0
],
[
0,
0,
10.291181564331055
]
] | [
[
1.4132729768753052,
0.8225389719009399,
1.2698500156402588
],
[
1.4401060342788696,
0.7870820164680481,
6.431015968322754
],
[
2.7961719036102295,
3.2839980125427246,
1.301874041557312
],
[
2.8205349445343018,
3.2686069011688232,
6.443330764770508
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_6_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1021303871747215180911978 | 10213038717472151809119788000177398737735842923162395081173218725558307838847532777027493036938046635089109129142575093930392446397076766211838903844849900 | 2025-04-16T21:30:02 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -72.656967 | [
[
0.01684298925101757,
-0.2603691816329956,
0.028411749750375748
],
[
0.06739789992570877,
-0.34460702538490295,
-0.15969933569431305
],
[
0.32903414964675903,
0.45861369371414185,
0.021842539310455322
],
[
-0.34202495217323303,
0.3483843207359314,
0.16155... | [
[
-19.396005630493164,
-0.20824399590492249,
0.036476001143455505
],
[
-0.20824399590492249,
-26.365398406982422,
-0.36410099267959595
],
[
0.036476001143455505,
-0.36410099267959595,
-22.176204681396484
]
] | true | null | null | null | null | null | 0.614387 | 0.485173 | null | CO_1566265381253940757186087 | 1566265381253940757186087927623120070628333991305980007069848544023423117804695274506057405302164797457555501844010385345467342815210767706911203498851965 | 9532311491705845087588755859841362080467249863742881229025948231825850846077618654744879159961302703163447064598118274068559350618744079994657025220578458 | [
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
1.7339999675750732
],
[
0,
0,
5.78000020980835
]
] | [
[
0.0005009999731555581,
0.015992000699043274,
5.755640983581543
],
[
0.041294001042842865,
5.742609024047852,
4.62238883972168
],
[
5.735846042633057,
2.9324560165405273,
5.803382873535156
],
[
5.771749973297119,
2.9091129302978516,
2.9073030948638916
]... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_3_sc_elastic_B222_dist03_8_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1021612916838400524326164 | 10216129168384005243261648666986560929364123734249206180314780957360315354307635654617562739248847135000904530796540639422553357565536690701422565894903620 | 2025-04-16T16:32:50 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -258.14328 | [
[
3.1518826484680176,
8.911006927490234,
5.959249496459961
],
[
4.429795742034912,
6.918062686920166,
-0.40447041392326355
],
[
5.893370151519775,
2.6014347076416016,
4.170763969421387
],
[
7.083549976348877,
2.4077420234680176,
-0.2512744963169098
],
... | [
[
370.02532958984375,
55.2851676940918,
0.019209999591112137
],
[
55.2851676940918,
217.63343811035156,
0.004387999884784222
],
[
0.019209999591112137,
0.004387999884784222,
210.46607971191406
]
] | true | null | null | null | null | null | 11.173767 | 6.449817 | null | CO_7573377431737451361114131 | 7573377431737451361114131714128540447667471313251186634868430053259249313560276218514122999574729069836506026648546791906394535665476048504857634531198393 | 10451703231628961096874472769786599664031520495916243224902696845170200243022525783276995098587074460605650446120489957615686499496823584605475734335133386 | [
[
7.700467109680176,
2.3101398944854736,
0
],
[
0,
7.700467109680176,
0
],
[
0,
0,
7.700467109680176
]
] | [
[
0.2790200114250183,
0.17301300168037415,
0.10465800017118454
],
[
0.29635098576545715,
0.11256899684667587,
4.227294921875
],
[
0.3278000056743622,
4.291983127593994,
0.06299299746751785
],
[
0.3283050060272217,
4.293188095092773,
4.229918003082275
],
... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T688_2_mp-8636_elastic_B222_dist03_6_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1318/MD_5025468565422068534391318.json | null | {"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4710148535437638994472342 | 4710148535437638994472342110021534265179588142722511904895726208254997610313635414138782960532800504816015858567182377932538854867002487409153218873661734 | 2025-04-16T20:38:45 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -164.595383 | [
[
0.8034226894378662,
1.5732377767562866,
2.2356674671173096
],
[
-2.0795392990112305,
0.2441578209400177,
0.145187646150589
],
[
0.16336818039417267,
-0.02053597941994667,
0.4735853970050812
],
[
0.34704524278640747,
-0.251888245344162,
-0.348550260066986... | [
[
47.274105072021484,
1.1695109605789185,
2.2806758880615234
],
[
1.1695109605789185,
26.243194580078125,
-1.0482120513916016
],
[
2.2806758880615234,
-1.0482120513916016,
25.396310806274414
]
] | true | null | null | null | null | null | 3.287495 | 1.513467 | null | CO_1865837046545086846113324 | 1865837046545086846113324716606691908424210310674452767721623622632357836266292987933709613313176304528193930448471512348157435096454109750401316898951278 | 13361028961791617456237927378969641381308100928427720324692821352255959836197531601909326031424964661403465559485926322815551334212564018241099901223058989 | [
[
6.639999866485596,
0,
0
],
[
0,
6.639999866485596,
0
],
[
0,
0,
6.639999866485596
]
] | [
[
1.6686769723892212,
1.7461340427398682,
1.6717519760131836
],
[
3.3612279891967773,
6.604376792907715,
0.007172000128775835
],
[
4.905811786651611,
1.7709150314331055,
1.7340539693832397
],
[
6.629430770874023,
3.366204023361206,
0.032294999808073044
]... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter2_0_mp-75_interstitials_BCC2_db100_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4714707870164034771996411 | 4714707870164034771996411076799870302694782136398525857554517259609065623841605854548566149714649315577698933578931430880470954978258255562254682900311375 | 2025-04-16T16:50:24 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -151.502594 | [
[
0.03437298163771629,
-0.1750728040933609,
0.6969844698905945
],
[
-0.39664226770401,
-0.12937316298484802,
0.5248346328735352
],
[
-0.032783981412649155,
0.18173500895500183,
1.4345979690551758
],
[
0.07926581054925919,
0.2732444703578949,
0.568663299083... | [
[
-42.62746047973633,
-2.8570449352264404,
1.7318400144577026
],
[
-2.8570449352264404,
-46.81745529174805,
-2.7673490047454834
],
[
1.7318400144577026,
-2.7673490047454834,
-40.69126510620117
]
] | true | null | null | null | null | null | 1.446435 | 0.816283 | null | CO_8198092930215959990088470 | 8198092930215959990088470083927821615611709853914939425193692938031060564992943561605117277602823419427790508497379492842009187737573496535214858044272585 | 4993157264521188251490195810748968489444449509985555301517574805090932443928420689820114839706721155886816552639813143843569396951139465842187082336283107 | [
[
6.204538822174072,
0,
0
],
[
-1.733036994934082,
5.9575910568237305,
0
],
[
0,
0,
10.459916114807129
]
] | [
[
1.3735339641571045,
1.4724830389022827,
0.9931089878082275
],
[
1.3529460430145264,
1.3649840354919434,
6.005288124084473
],
[
0.5314980149269104,
4.419490814208984,
0.8807970285415649
],
[
0.45302799344062805,
4.2963128089904785,
6.072500228881836
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_0_300_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4715764630117206934348507 | 4715764630117206934348507997100151515268443797287870514416898732604165762987273508648082402050140642129969005061356003284792604725510272990841765180926711 | 2025-04-16T20:41:25 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -72.639694 | [
[
-0.4365794062614441,
0.08011005818843842,
0.020769599825143814
],
[
-0.40072646737098694,
0.08923070132732391,
-0.0447445809841156
],
[
-0.40025660395622253,
0.07387147843837738,
-0.0006849099881947041
],
[
-0.4701978862285614,
-0.03253079950809479,
0.03... | [
[
-26.47964096069336,
0.7945569753646851,
-0.00827800016850233
],
[
0.7945569753646851,
-21.887754440307617,
0.0006179999909363687
],
[
-0.00827800016850233,
0.0006179999909363687,
-19.518644332885742
]
] | true | null | null | null | null | null | 0.472438 | 0.43469 | null | CO_2213121343175143934184814 | 2213121343175143934184814254245687309072808371545907833098147207885611461684894472094531496214687128929099942764802336528655577384169307024485262285729887 | 1565973785212617452767695396670422296739588871493403589213102955652464079268750412640199108989355763959781929079307880751742110379204346284870956161790370 | [
[
5.78000020980835,
-1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
5.779942989349365,
-1.7295609712600708,
5.773913860321045
],
[
0.010169999673962593,
5.771060943603516,
2.889676094055176
],
[
5.768651962280273,
1.166221022605896,
0.0058280001394450665
],
[
5.7778401374816895,
1.1603920459747314,
2.8942630290985107
]... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_3_sc_elastic_B222_dist03_7_2",
"Nb_iter_al_Nb_iter2_3_sc_elastic_B222_dist03_7_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4717369861801375873678712 | 471736986180137587367871276123964854913903431166907696408996962549671251282601611268851682479730242454462759290163494725971083907131241044005415049549541 | 2025-04-16T21:37:17 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -105.479782 | [
[
-0.7692154049873352,
-3.3192083835601807,
2.2647972106933594
],
[
-3.8096790313720703,
4.993954181671143,
-2.9665584564208984
],
[
-6.974067687988281,
4.420779228210449,
0.30778536200523376
],
[
-0.5924556255340576,
4.554424285888672,
1.7042087316513062
... | [
[
219.169921875,
-19.929527282714844,
-2.7842559814453125
],
[
-19.929527282714844,
212.38931274414062,
-0.11055699735879898
],
[
-2.7842559814453125,
-0.11055699735879898,
200.35476684570312
]
] | true | null | null | null | null | null | 11.74301 | 6.106102 | null | CO_4310794585001327316377752 | 4310794585001327316377752869482476705033106002219531872793195604624898511143050552638508513573796212926447674909834519990438295627056696110358794260258708 | 4513747750762827143291969781375327831809776229272839550235409529663040412786114677127823520876359225975627187646048939063995374857157404523659001442824490 | [
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
4.648727893829346
]
] | [
[
0.919734001159668,
0.5394819974899292,
1.3426159620285034
],
[
2.5775909423828125,
1.4598050117492676,
0.177838996052742
],
[
1.7063360214233398,
3.0787429809570312,
1.239137053489685
],
[
0.6654419898986816,
1.9150179624557495,
3.4456539154052734
],
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_5_2750_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5286/MD_1915011399110089493025286.json | null | {"materials-project-id": "mp-75", "temperature": 2750, "hash": "1915011399110089493025286222518012520045768105454188617260702570765856016908862441261551850173977611577745504777273832507778367521111236024752794061878920", "id": "MD_1915011399110089493025286"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4717356520468546104374028 | 4717356520468546104374028401996400081218177477226298051845330644875845308169951562095889670209131775986745562459371249198053228222087360424084174614732999 | 2025-04-17T18:16:17 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -84.922203 | [
[
0.10287226736545563,
27.97259521484375,
-0.06211138144135475
],
[
-0.08223585039377213,
28.01808738708496,
0.07395710051059723
],
[
0.012383930385112762,
-23.818410873413086,
0.03136361017823219
],
[
-0.058365460485219955,
-23.870275497436523,
0.01447002... | [
[
163.3120574951172,
0.37144601345062256,
-0.002406999934464693
],
[
0.37144601345062256,
455.49755859375,
-0.5938069820404053
],
[
-0.002406999934464693,
-0.5938069820404053,
163.31167602539062
]
] | true | null | null | null | null | null | 28.150808 | 25.903074 | null | CO_6501560111809996998260067 | 6501560111809996998260067598300852169720515946148511349646168715986195783568378989932142646063888275368584158365760536843330022101622306199454659728291880 | 7633634047592684345763761152180952805760680591636289842490607098668987057211133425565943220437551128840312677252204026035032028923446940033417901134896003 | [
[
6.641039848327637,
0,
0
],
[
0,
4.648727893829346,
0
],
[
0,
0,
6.641039848327637
]
] | [
[
0.00037299998803064227,
0.22303399443626404,
6.639013767242432
],
[
0.0029200001154094934,
0.2199839949607849,
3.3204989433288574
],
[
6.637709140777588,
3.1061460971832275,
0.00184299994725734
],
[
6.640192985534668,
3.103671073913574,
3.321836948394775... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_3_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1063395421570616075090440 | 10633954215706160750904409312279132832256601407236030295598586747500508816803774522527865028313224222838484091781320424088508834459215150258295362718315017 | 2025-04-16T18:43:26 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -99.756561 | [
[
8.041202545166016,
-5.542372226715088,
2.009706974029541
],
[
4.474965572357178,
-2.019824266433716,
-9.240517616271973
],
[
-3.60725998878479,
2.0919511318206787,
8.896647453308105
],
[
-10.691488265991211,
1.091678500175476,
-4.1858978271484375
],
... | [
[
218.1052703857422,
12.200839042663574,
-7.44499397277832
],
[
12.200839042663574,
259.78564453125,
5.661190032958984
],
[
-7.44499397277832,
5.661190032958984,
172.6327362060547
]
] | true | null | null | null | null | null | 12.344279 | 7.755894 | null | CO_1160987248662522604613950 | 11609872486625226046139504964122279650820623632905714770830780460061916418794845185490966788325826046813879887319527018553485717065032397211083325395402 | 10239376750994553767818499739174630565761365353741887078541928454821074438624427189091589919629749554876087464527587502217651853750171408341571869910273172 | [
[
5.729979991912842,
0,
0
],
[
-2.864989995956421,
4.962307929992676,
0
],
[
0,
0,
7.321940898895264
]
] | [
[
2.9596190452575684,
1.7494460344314575,
0.7636240124702454
],
[
3.3619449138641357,
1.566545009613037,
5.048559188842773
],
[
4.8340678215026855,
0.3023029863834381,
1.705970048904419
],
[
2.164025068283081,
2.940229892730713,
6.28223991394043
],
[
... | [
true,
true,
true
] | Nb16 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_5_300_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1416/MD_4995392663424856792581416.json | null | {"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4704364930912972359775983 | 4704364930912972359775983135004835700526467161675584659783067399589754182171416587614332596602398588225863313916145061904237947973592060163913242799294467 | 2025-04-16T21:14:40 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -316.8685 | [
[
-0.5318096280097961,
-0.43811526894569397,
0.7770280838012695
],
[
-0.5658460259437561,
-0.12487421184778214,
0.22841140627861023
],
[
0.25675472617149353,
-0.3180947005748749,
0.04722585901618004
],
[
0.16016165912151337,
-0.486843466758728,
0.637847304... | [
[
-6.75014591217041,
-0.9701330065727234,
-0.26172199845314026
],
[
-0.9701330065727234,
-2.1741600036621094,
-1.4885389804840088
],
[
-0.26172199845314026,
-1.4885389804840088,
-11.49205493927002
]
] | true | null | null | null | null | null | 1.584539 | 0.721663 | null | CO_1468865235609364432768526 | 1468865235609364432768526593420145137202905511912106100754728810117683127043171474312229277661127442037045616746959219559453052141749423079153745144606341 | 12741364533117040592144302569506872895583315812754124373979704709834769209964350999469431872714322618727913765587687866459692856625524184842851978207366590 | [
[
8.462052345275879,
0,
0
],
[
0,
8.83464241027832,
0
],
[
0,
-2.4315528869628906,
8.105175971984863
]
] | [
[
8.407161712646484,
0.20931600034236908,
7.4332990646362305
],
[
0.2184789925813675,
1.415153980255127,
3.43027400970459
],
[
8.372382164001465,
6.524014949798584,
1.3060359954833984
],
[
8.44958209991455,
5.256132125854492,
5.477794170379639
],
[
... | [
true,
true,
true
] | Nb32 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_9_300_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/3149/MD_1060721547105265684003149.json | null | {"materials-project-id": "mp-8636", "temperature": 300, "hash": "10607215471052656840031490997059533313798759316669415955773353131623765729171456524186559826380778016818841435680244426285634101727807798970869489461544384", "id": "MD_1060721547105265684003149"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4707248330678248369872399 | 470724833067824836987239981930563815081490006930377978218357025025605924248981023658788533754398457183462405469573677664945331404970558353601931477656739 | 2025-04-16T18:32:29 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -72.623566 | [
[
-0.3445088267326355,
0.2699663043022156,
0.15472151339054108
],
[
-0.4109589755535126,
0.18311549723148346,
-0.3683040142059326
],
[
-0.2719399333000183,
0.02901650033891201,
0.008315440267324448
],
[
-0.6156377792358398,
-0.5688756704330444,
0.252140820... | [
[
-25.75527000427246,
-1.495597004890442,
-0.06633300334215164
],
[
-1.495597004890442,
-21.38053321838379,
-0.04515000060200691
],
[
-0.06633300334215164,
-0.04515000060200691,
-19.547412872314453
]
] | true | null | null | null | null | null | 0.875331 | 0.603127 | null | CO_8378640369630590973398778 | 8378640369630590973398778555317991391780086121087811848547133742452861271848236153293103558226226911822269601043717752523135196354389366590755023193978763 | 4245383349525183405825870620353239269499248712425769215004821710917151864039469783224689831588329753892978695734231720141226085281403051150619259686247795 | [
[
5.78000020980835,
1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] | [
[
5.774785041809082,
1.7702070474624634,
5.731968879699707
],
[
0.07662700116634369,
5.708465099334717,
2.885814905166626
],
[
5.684609889984131,
4.705471992492676,
0.04665699973702431
],
[
5.756967067718506,
4.655994892120361,
2.9252591133117676
],
[
... | [
true,
true,
true
] | Nb8 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter1_3_sc_elastic_B222_dist03_6_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4708850807439332778818924 | 4708850807439332778818924402431633436093630497027234486835515697734804935731059594247983396868188966816508520263112780196940357913668712975808123171129079 | 2025-04-16T21:43:25 | DS_zbxayq0diq6l_0 | 1 | VASP | DFT-PBE | -150.490723 | [
[
-24.056705474853516,
-23.39829444885254,
-22.831886291503906
],
[
22.896469116210938,
22.404333114624023,
23.61918067932129
],
[
1.845841407775879,
-0.9323568344116211,
-0.7758045196533203
],
[
-1.0691148042678833,
0.47100523114204407,
0.4776538908481598... | [
[
69.57492065429688,
44.693641662597656,
46.072017669677734
],
[
44.693641662597656,
66.27466583251953,
44.46593475341797
],
[
46.072017669677734,
44.46593475341797,
68.52812957763672
]
] | true | null | null | null | null | null | 40.589411 | 6.053954 | null | CO_6374523973482739232919927 | 6374523973482739232919927509745343078667663612226236500521358165147385585724824340436812863356646433671239254890518424548864567991487629080368530004183175 | 9408613547115091828246049128617588906014940421318100202517575681829570637157425199459872262684943762471924480775518015693141566845789341212459362425806434 | [
[
6.600800037384033,
0,
0
],
[
0,
6.600800037384033,
0
],
[
0,
0,
6.600800037384033
]
] | [
[
6.441152095794678,
6.459082126617432,
6.43326997756958
],
[
1.8174710273742676,
1.7822920083999634,
1.798887014389038
],
[
3.2817230224609375,
0.025381000712513924,
0.012009999714791775
],
[
4.942093849182129,
1.6687870025634766,
1.664294958114624
],
... | [
true,
true,
true
] | Nb17 | Nb | A | [
"Nb"
] | [
1
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_interstitials_BCC2_crowdion_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1271/MD_3761566368194453841201271.json | null | {"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |