23 Single-Element DNPs -- ColabFit
Collection
Datasets from "23 Single-Element DNPs" in ColabFit format
•
24 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000020972523490575144397
|
10000209725234905751443979611252398033609680705033319409381208718539419735905052012265519484849967067252182980773808497661937757202349117708413654014432144
| 2025-04-16T20:04:36
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -156.076538
|
[
[
-0.418183833360672,
-0.7882950305938721,
-0.4121703505516052
],
[
-1.0538526773452759,
-0.3886708915233612,
0.03839533030986786
],
[
1.59086012840271,
-1.2183727025985718,
-0.3563660979270935
],
[
-0.2529696226119995,
-1.589624047279358,
2.254969835281372
],
[
-0.46767565608024597,
-0.8073031306266785,
-0.5490190982818604
],
[
0.8875827789306641,
-1.3488558530807495,
1.7891277074813843
],
[
0.3370191752910614,
-1.0456777811050415,
-1.0782253742218018
],
[
-0.12189420312643051,
1.9716453552246094,
0.6213322877883911
],
[
0.5100356340408325,
2.318535089492798,
0.7555767893791199
],
[
0.78949373960495,
2.449492931365967,
0.4761273264884949
],
[
-0.4230564534664154,
0.0870862826704979,
0.9766791462898254
],
[
-0.1814778447151184,
-1.8086570501327515,
-1.9482837915420532
],
[
-0.3586764335632324,
0.9163120985031128,
-0.3363741636276245
],
[
-0.07320866733789444,
1.0423012971878052,
-1.2242330312728882
],
[
-0.8087937831878662,
0.4155510663986206,
-0.4883456826210022
],
[
0.044780779629945755,
-0.20548155903816223,
-0.5191401839256287
]
] |
[
[
11.853652000427246,
0.7611250281333923,
-10.348808288574219
],
[
0.7611250281333923,
15.335989952087402,
0.584388017654419
],
[
-10.348808288574219,
0.584388017654419,
13.940754890441895
]
] | true
| null | null | null | null | null | 2.770521
| 1.69363
| null |
CO_1890700536792849470954361
|
1890700536792849470954361024174585776186252777622377708508554489889895152677450146581104011300481188671773074840246500655307610016178789101962586415912617
|
8117163816428860248053098057189510583859640077504783339937345139338424534127616223806015332676069692569107768974087853073404361168017808154754978572569037
|
[
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
-1.992311954498291,
0,
6.641039848327637
]
] |
[
[
-0.5424110293388367,
0.021901000291109085,
6.597751140594482
],
[
2.262079954147339,
0.06632799655199051,
3.2895309925079346
],
[
-0.8886330127716064,
3.657705068588257,
6.5652031898498535
],
[
2.2959980964660645,
3.423959970474243,
3.0390820503234863
],
[
5.360145092010498,
6.383570194244385,
0.3910849988460541
],
[
5.32372522354126,
0.3615570068359375,
3.0246939659118652
],
[
4.900801181793213,
3.375286102294922,
0.22986699640750885
],
[
5.162633895874023,
2.9065499305725098,
3.3318309783935547
],
[
3.295391082763672,
1.302312970161438,
1.0815789699554443
],
[
3.809765100479126,
1.3753859996795654,
5.1512532234191895
],
[
3.456512928009033,
5.003424167633057,
1.4639990329742432
],
[
4.207192897796631,
5.215795993804932,
4.8960747718811035
],
[
0.4510209858417511,
1.6948519945144653,
1.7377409934997559
],
[
0.7707329988479614,
1.7203320264816284,
4.9980669021606445
],
[
0.3363960087299347,
4.886593818664551,
2.2407209873199463
],
[
0.9730989933013916,
5.091716766357422,
5.089842796325684
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_11_2750_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5286/MD_1915011399110089493025286.json
| null |
{"materials-project-id": "mp-75", "temperature": 2750, "hash": "1915011399110089493025286222518012520045768105454188617260702570765856016908862441261551850173977611577745504777273832507778367521111236024752794061878920", "id": "MD_1915011399110089493025286"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1000732454900052330089500
|
10007324549000523300895004441879281740372952081722615453555405746810430738653364151862052613394428188623319012052499303404762241099932063452237758069743611
| 2025-04-16T17:32:52
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -112.975677
|
[
[
3.1238832473754883,
-7.8979692459106445,
13.442651748657227
],
[
8.355998992919922,
-2.6364502906799316,
6.678402900695801
],
[
0.00811586994677782,
-7.892477035522461,
18.445430755615234
],
[
0.044512130320072174,
-7.090155124664307,
13.543718338012695
],
[
-0.07097426056861877,
-5.284214973449707,
8.797460556030273
],
[
-0.04685525968670845,
-0.3198370635509491,
-1.3280549049377441
],
[
-3.0379574298858643,
-7.616118907928467,
13.761392593383789
],
[
-8.243525505065918,
-2.5199496746063232,
6.541894435882568
],
[
8.710186004638672,
2.662914276123047,
-6.796725749969482
],
[
2.9830167293548584,
7.926446914672852,
-13.630374908447266
],
[
0.05311347916722298,
0.12837541103363037,
1.3125511407852173
],
[
-0.2088533639907837,
5.333548069000244,
-8.584577560424805
],
[
-0.12449198216199875,
7.0445332527160645,
-13.228443145751953
],
[
0.15070828795433044,
7.786316394805908,
-18.488161087036133
],
[
-8.685210227966309,
2.718735694885254,
-6.770174980163574
],
[
-3.011695623397827,
7.656381130218506,
-13.697306632995605
]
] |
[
[
226.30064392089844,
-0.3862920105457306,
0.002391000045463443
],
[
-0.3862920105457306,
151.24375915527344,
-27.246009826660156
],
[
0.002391000045463443,
-27.246009826660156,
149.98936462402344
]
] | true
| null | null | null | null | null | 20.06303
| 12.621822
| null |
CO_9337835871928574961945797
|
9337835871928574961945797468122402691018731750871935197712781039643806733159677431226543171116306496320859862439541551719662941317319466654940393882679572
|
8187460686345151957915952605500102150387112741516219430792562942724358719008002627288297395981406169138965924292723672879219532056607753165591617264323271
|
[
[
2.607145071029663,
-4.515707969665527,
-1.3547120094299316
],
[
2.607145071029663,
4.515707969665527,
1.3547120094299316
],
[
0,
0,
9.518495559692383
]
] |
[
[
1.7858539819717407,
0.6799160242080688,
1.4774069786071777
],
[
1.5291459560394287,
0.7977489829063416,
6.61077880859375
],
[
2.8538029193878174,
3.0417449474334717,
1.6002670526504517
],
[
2.86371111869812,
3.2429559230804443,
6.68576192855835
],
[
2.8671391010284424,
-1.6799720525741577,
1.365267038345337
],
[
2.8708600997924805,
-1.6468700170516968,
6.53031587600708
],
[
3.9503610134124756,
0.6804199814796448,
1.4835309982299805
],
[
4.200916767120361,
0.7979339957237244,
6.612624168395996
],
[
1.5171339511871338,
-0.8039770126342773,
3.844892978668213
],
[
1.7791039943695068,
-0.6943380236625671,
8.976971626281738
],
[
2.863085985183716,
1.6499619483947754,
3.929076910018921
],
[
2.8714849948883057,
1.680827021598816,
9.091778755187988
],
[
2.867342948913574,
-3.244541883468628,
3.7778189182281494
],
[
2.8668720722198486,
-3.033627986907959,
-0.6545519828796387
],
[
4.211744785308838,
-0.8059800267219543,
3.8442959785461426
],
[
3.9413270950317383,
-0.6622520089149475,
8.984355926513672
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_8_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1001557242914874938160630
|
10015572429148749381606307719327098313958666932141256266699447373212632354275624657502507295652073273739789389651235546307056436172088031802236466013202039
| 2025-04-16T20:04:47
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| 225.601868
|
[
[
4.0000000467443897e-7,
-0.000001950000068973168,
217.23182678222656
],
[
0.000002900000026784255,
0.000004380000063974876,
-219.4111328125
],
[
-0.000002320000021427404,
-0.0000018499999896448571,
217.23182678222656
],
[
0.000003000000106112566,
0.000004070000159117626,
-219.41111755371094
],
[
0.0000018800000134433503,
-7.400000185953104e-7,
217.23182678222656
],
[
0.000003319999905215809,
0.000002179999910367769,
-219.4111328125
],
[
-0.0000029800000902469037,
7.200000027296483e-7,
217.23184204101562
],
[
0.0000011800000265793642,
-8.10000017281709e-7,
-219.41114807128906
],
[
0.00000486999988424941,
0.000002420000100755715,
219.41123962402344
],
[
0.0000054600000112259295,
7.200000027296483e-7,
-217.23117065429688
],
[
2.6000000730164174e-7,
-0.000001160000010713702,
219.41123962402344
],
[
-9.09999982923182e-7,
0.0000010999999631167157,
-217.23117065429688
],
[
-0.000003769999921132694,
0.0000022399999579647556,
219.4112548828125
],
[
0.000002550000090195681,
0.000003569999989849748,
-217.23117065429688
],
[
-0.000003079999942201539,
-0.000003950000063923653,
219.41123962402344
],
[
-0.000003919999926438322,
-9.500000146545062e-7,
-217.23117065429688
]
] |
[
[
150.9372100830078,
-0.00003899999865097925,
-0.00002499999936844688
],
[
-0.00003899999865097925,
150.93716430664062,
0.000029999999242136255
],
[
-0.00002499999936844688,
0.000029999999242136255,
2389.6181640625
]
] | true
| null | null | null | null | null | 219.411255
| 218.321344
| null |
CO_1268732181340591471810356
|
12687321813405914718103567347832723040222202695933056430101458980806161365268325120414156609529552977676635477542106964989774027664708060384779185409330674
|
11550672095780296127909715473159821680078519255919758365532580174457964553582032665680246334937351925806423234255601197047977120758309837430714537179701898
|
[
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
4.648727893829346
]
] |
[
[
0,
0,
0
],
[
0,
0,
3.3205199241638184
],
[
0,
3.3205199241638184,
0
],
[
0,
3.3205199241638184,
3.3205199241638184
],
[
3.3205199241638184,
0,
0
],
[
3.3205199241638184,
0,
3.3205199241638184
],
[
3.3205199241638184,
3.3205199241638184,
0
],
[
3.3205199241638184,
3.3205199241638184,
3.3205199241638184
],
[
1.6602599620819092,
1.6602599620819092,
1.6602599620819092
],
[
1.6602599620819092,
1.6602599620819092,
0.33205199241638184
],
[
1.6602599620819092,
4.980780124664307,
1.6602599620819092
],
[
1.6602599620819092,
4.980780124664307,
0.33205199241638184
],
[
4.980780124664307,
1.6602599620819092,
1.6602599620819092
],
[
4.980780124664307,
1.6602599620819092,
0.33205199241638184
],
[
4.980780124664307,
4.980780124664307,
1.6602599620819092
],
[
4.980780124664307,
4.980780124664307,
0.33205199241638184
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_5_3",
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_5_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1271/MD_3761566368194453841201271.json
| null |
{"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1002423118056153191626351
|
10024231180561531916263516626634679792284198629077899334144422462169858862126321719681571527303264211982170133125638988520774081932429740546642417647512248
| 2025-04-16T18:09:14
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -303.789368
|
[
[
0.27151042222976685,
-0.29864129424095154,
-0.06293348222970963
],
[
0.19337405264377594,
-0.2839614748954773,
0.2050742208957672
],
[
-0.08881980925798416,
0.09299252182245255,
-0.2123638242483139
],
[
-0.01411508023738861,
0.08549077808856964,
-0.4249233305454254
],
[
-0.09453281760215759,
0.25271791219711304,
-0.17447830736637115
],
[
0.03119531087577343,
0.008566300384700298,
0.019658779725432396
],
[
0.1596633642911911,
-0.16290302574634552,
0.10850059986114502
],
[
-0.04981359839439392,
-0.1189824715256691,
-0.48169636726379395
],
[
-0.017328759655356407,
-0.4525565803050995,
0.22647938132286072
],
[
0.23252533376216888,
0.6162997484207153,
-0.07537153363227844
],
[
-0.03369944915175438,
0.7901894450187683,
0.3394263982772827
],
[
0.15803049504756927,
-0.09271104633808136,
-0.0860753133893013
],
[
-0.27053794264793396,
-0.10999973863363266,
0.20562176406383514
],
[
-0.36434468626976013,
0.08421222865581512,
-0.3402043581008911
],
[
0.09654635936021805,
0.2180509716272354,
0.6274817585945129
],
[
-0.5121634006500244,
-0.3214913606643677,
-0.16711457073688507
],
[
-0.4913945496082306,
0.0224620308727026,
0.3887649178504944
],
[
-0.22761306166648865,
0.047582149505615234,
-0.4282592833042145
],
[
-0.07050754874944687,
-0.10703969746828079,
0.29658687114715576
],
[
0.4450601041316986,
0.21278339624404907,
-0.3922760784626007
],
[
0.3827055096626282,
-0.04586651176214218,
0.5146152377128601
],
[
0.01626748964190483,
-0.27805647253990173,
-0.26274290680885315
],
[
0.05065467953681946,
-0.11784320324659348,
-0.023491859436035156
],
[
-0.33796924352645874,
-0.36322644352912903,
-0.048217229545116425
],
[
-0.04386283829808235,
-0.28871214389801025,
0.2598130404949188
],
[
-0.32593849301338196,
0.37667182087898254,
0.08756668865680695
],
[
-0.38614994287490845,
0.3169145882129669,
-0.31155842542648315
],
[
0.47248074412345886,
-0.4516615867614746,
0.22101286053657532
],
[
0.10011494904756546,
-0.1855396181344986,
0.038206540048122406
],
[
0.2640158534049988,
0.5023505091667175,
-0.09937161952257156
],
[
0.45362451672554016,
0.05212913081049919,
0.05169638991355896
]
] |
[
[
-15.272928237915039,
0.03387400135397911,
0.16393500566482544
],
[
0.03387400135397911,
-15.499134063720703,
0.030274000018835068
],
[
0.16393500566482544,
0.030274000018835068,
-14.691985130310059
]
] | true
| null | null | null | null | null | 0.860666
| 0.456209
| null |
CO_9086060494229389245555940
|
9086060494229389245555940116208101047917028047879450713805578612361197491237095568386772148198173628044898022970333025742717759409674946576659295362691110
|
8437593275126871353274316009496455393733203590607278544571733869088341543620232220028199811428806948395569454698809650572891815235472654941536899917282613
|
[
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
0,
0,
8.462052345275879
]
] |
[
[
0.0070569999516010284,
0.06385499984025955,
4.277585983276367
],
[
0.026714999228715897,
4.289702892303467,
0.06502100080251694
],
[
0.02586200088262558,
4.257330894470215,
4.324487209320068
],
[
4.306878089904785,
0.07983499765396118,
0.07114499807357788
],
[
4.2632222175598145,
0.025381000712513924,
4.322528839111328
],
[
4.2971577644348145,
4.24852180480957,
0.00947600044310093
],
[
4.259932041168213,
4.331775188446045,
4.283332824707031
],
[
0.033218998461961746,
2.133826971054077,
2.212563991546631
],
[
0.0856269970536232,
2.1179630756378174,
6.412411212921143
],
[
0.05297999829053879,
6.321075916290283,
2.142733097076416
],
[
0.026030000299215317,
6.354057788848877,
6.373668193817139
],
[
4.25639009475708,
2.173332929611206,
2.1467831134796143
],
[
4.313364028930664,
2.1774399280548096,
6.361751079559326
],
[
4.3305888175964355,
6.439685821533203,
2.1453349590301514
],
[
4.324024200439453,
6.356545925140381,
6.381621837615967
],
[
2.182447910308838,
0.10265199840068817,
2.135662078857422
],
[
2.213787078857422,
8.462050437927246,
6.363361835479736
],
[
2.2105369567871094,
4.304624080657959,
2.1434690952301025
],
[
2.1309609413146973,
4.290186882019043,
6.407450199127197
],
[
6.398111820220947,
0.036329999566078186,
2.1496660709381104
],
[
6.410522937774658,
0.05487100034952164,
6.401062965393066
],
[
6.3777079582214355,
4.288379192352295,
2.1908159255981445
],
[
6.432056903839111,
4.282958030700684,
6.430103778839111
],
[
2.1195600032806396,
2.157294988632202,
0.028310000896453857
],
[
2.1556529998779297,
2.2125580310821533,
4.252336025238037
],
[
2.1987810134887695,
6.402881145477295,
0.03043700009584427
],
[
2.1654839515686035,
6.368227005004883,
4.285236835479736
],
[
6.433887958526611,
2.1524240970611572,
0.035732999444007874
],
[
6.354106903076172,
2.173508882522583,
4.281550884246826
],
[
6.436775207519531,
6.386767864227295,
0.08065900206565857
],
[
6.3557939529418945,
6.419964790344238,
4.2653489112854
]
] |
[
true,
true,
true
] |
Nb31
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 31
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T688_2_mp-8636_vacancies_Vac_0_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1318/MD_5025468565422068534391318.json
| null |
{"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1002662489454635874105387
|
10026624894546358741053879304569115026697149206018668011448484914954902863431670836633906022469212276206728876045469601962792064307656119518296604491178783
| 2025-04-16T18:46:38
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -153.790619
|
[
[
0.38482874631881714,
-1.1072663068771362,
2.248227596282959
],
[
0.24678340554237366,
1.7483611106872559,
-1.0751041173934937
],
[
0.3180328905582428,
-1.093437910079956,
-1.3757275342941284
],
[
2.870182752609253,
0.4203873574733734,
-1.7062841653823853
],
[
-0.8146112561225891,
-2.276211738586426,
-1.2923002243041992
],
[
-2.7281503677368164,
0.5217610001564026,
-0.3808024525642395
],
[
-0.7914838790893555,
0.5334239602088928,
0.2449474036693573
],
[
0.9209437966346741,
-0.6087835431098938,
-2.317399501800537
],
[
-0.6306158304214478,
-0.6512899994850159,
-0.12181688100099564
],
[
2.4173004627227783,
1.8951137065887451,
0.37563249468803406
],
[
-0.18108147382736206,
-0.3274829685688019,
0.25967442989349365
],
[
-0.5055400729179382,
-0.780788242816925,
1.4512768983840942
],
[
-1.4994045495986938,
2.2757647037506104,
1.7012169361114502
],
[
-0.1137334406375885,
1.4952945709228516,
0.9076061844825745
],
[
0.6250628232955933,
0.6282510757446289,
0.17358365654945374
],
[
-0.5187082290649414,
-2.6732192039489746,
0.9061607718467712
]
] |
[
[
16.335710525512695,
0.961920976638794,
-0.6775360107421875
],
[
0.961920976638794,
22.016088485717773,
-0.5957639813423157
],
[
-0.6775360107421875,
-0.5957639813423157,
4.479345798492432
]
] | true
| null | null | null | null | null | 3.365424
| 2.11114
| null |
CO_6940708327519388326414557
|
6940708327519388326414557940887811104455213384392173099877740147490906580065559316318235574197500799490145264213924710419358122085748578785008704949453554
|
9752210101707693355934455564897020836839237582542755187488822623617569378725510304331662949019126475695863502017321130130337521237628539029922683068727241
|
[
[
5.729979991912842,
0,
0
],
[
-2.864989995956421,
4.962307929992676,
0
],
[
-1.296002984046936,
-2.244741916656494,
10.459916114807129
]
] |
[
[
-0.684827983379364,
2.044184923171997,
3.243587017059326
],
[
2.461751937866211,
1.8163559436798096,
4.140561103820801
],
[
1.0312249660491943,
2.868572950363159,
1.5301569700241089
],
[
0.06835699826478958,
-1.0369930267333984,
6.961816787719727
],
[
-1.6415719985961914,
3.5465009212493896,
1.45380699634552
],
[
3.38004994392395,
-0.9746500253677368,
6.457637786865234
],
[
-3.1116929054260254,
2.358320951461792,
9.216755867004395
],
[
-0.4123220145702362,
2.4731340408325195,
9.212776184082031
],
[
1.4333469867706299,
-0.46956199407577515,
4.2925848960876465
],
[
5.073750019073486,
0.1801699995994568,
1.0795429944992065
],
[
4.375758171081543,
-0.4829469919204712,
3.874972105026245
],
[
-1.4886809587478638,
0.08734399825334549,
8.970897674560547
],
[
2.778999090194702,
0.6382700204849243,
1.2263940572738647
],
[
1.4243899583816528,
-0.10302700102329254,
9.1144380569458
],
[
-1.3249620199203491,
1.5308870077133179,
6.295433044433594
],
[
1.6424640417099,
1.5900640487670898,
6.607954025268555
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_10_2750_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7143/MD_1070687034339762907547143.json
| null |
{"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1002938763308085048990612
|
1002938763308085048990612759748509572938711568736480871294074727379705260905197103757629022284362478526707749532549077884176726389042241048830029730759552
| 2025-04-17T18:06:06
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -288.591827
|
[
[
4.752951145172119,
4.737107276916504,
-4.749807357788086
],
[
5.4195876121521,
5.557187080383301,
1.1512606143951416
],
[
3.011451482772827,
-0.4885903000831604,
-2.492936611175537
],
[
3.994999885559082,
-0.2473960965871811,
0.8120483160018921
],
[
-0.4518490433692932,
2.9500458240509033,
-2.4819889068603516
],
[
-0.3319412171840668,
3.853814125061035,
0.8096131682395935
],
[
0.21324962377548218,
0.20330432057380676,
0.19203922152519226
],
[
0.4277452528476715,
0.4815022945404053,
0.5481830835342407
],
[
3.95394229888916,
0.012557369656860828,
-0.6833049058914185
],
[
2.959317445755005,
0.6238008737564087,
2.3769474029541016
],
[
5.392174243927002,
-5.2908782958984375,
-1.328259825706482
],
[
4.632470607757568,
-4.886963844299316,
4.866120338439941
],
[
0.2848483622074127,
-0.30162370204925537,
-0.6286791563034058
],
[
0.20753329992294312,
-0.2345401495695114,
-0.1131676509976387
],
[
-0.22828347980976105,
-4.003260135650635,
-0.6979334950447083
],
[
-0.35233601927757263,
-2.9946770668029785,
2.353093147277832
],
[
0.06551984697580338,
4.010526180267334,
-0.5240757465362549
],
[
0.5424724817276001,
3.090374708175659,
2.3750226497650146
],
[
-0.26241979002952576,
0.43736886978149414,
-0.6761791110038757
],
[
-0.3229074478149414,
0.2971765995025635,
-0.21836383640766144
],
[
-5.167268753051758,
5.515807151794434,
-1.2949790954589844
],
[
-4.801624774932861,
4.601624011993408,
4.800048351287842
],
[
-3.9720001220703125,
-0.03231491893529892,
-0.6049296855926514
],
[
-2.8299288749694824,
-0.41278019547462463,
2.4455292224884033
],
[
-0.1691504269838333,
-0.2436295598745346,
0.17711840569972992
],
[
-0.4053269326686859,
-0.5371838212013245,
0.7195181250572205
],
[
0.3726505637168884,
-2.990892171859741,
-2.520165205001831
],
[
0.24619613587856293,
-3.958097219467163,
0.7074248790740967
],
[
-2.9384498596191406,
0.35550379753112793,
-2.5099382400512695
],
[
-3.860429048538208,
0.04070809856057167,
0.6977070569992065
],
[
-4.80294132232666,
-4.734170913696289,
-4.871475696563721
],
[
-5.579338550567627,
-5.4111247062683105,
1.3636209964752197
]
] |
[
[
84.3636474609375,
0.10380899906158447,
0.0011439999798312783
],
[
0.10380899906158447,
82.90770721435547,
0.13960899412631989
],
[
0.0011439999798312783,
0.13960899412631989,
102.72714233398438
]
] | true
| null | null | null | null | null | 8.319369
| 4.13165
| null |
CO_6540647736105434657280039
|
6540647736105434657280039467871805423976567736049104745912319013241274349010773105450060472803208796425832872904543230644429322282875471073337942805813613
|
10142125604022604570259970238184972370728444689792120391097574156832465971329756992587026172556721693552857054160574925697689185470367264943718859045165454
|
[
[
7.700467109680176,
0,
0
],
[
0,
7.700467109680176,
0
],
[
0,
0,
11.000667572021484
]
] |
[
[
0.07789599895477295,
0.08493100106716156,
10.938567161560059
],
[
0.10221999883651733,
0.08321399986743927,
4.239683151245117
],
[
0.01860100030899048,
4.239230155944824,
10.98353099822998
],
[
0.03991299867630005,
4.234990119934082,
4.244332790374756
],
[
4.229541778564453,
0.023516999557614326,
10.973190307617188
],
[
4.236949920654297,
0.05064599961042404,
4.23374080657959
],
[
4.23762321472168,
4.2378058433532715,
0.004606000147759914
],
[
4.223751068115234,
4.228845119476318,
4.241453170776367
],
[
0.03144599869847298,
2.1152689456939697,
2.1069040298461914
],
[
0.02208399958908558,
2.0979321002960205,
6.371687889099121
],
[
0.08671300113201141,
6.254055023193359,
2.1113460063934326
],
[
0.08745799958705902,
6.276824951171875,
6.4022722244262695
],
[
4.2424468994140625,
2.1027450561523438,
2.1026699542999268
],
[
4.240375995635986,
2.110203981399536,
6.34330415725708
],
[
4.237346172332764,
6.2994561195373535,
2.1060140132904053
],
[
4.217498779296875,
6.3359599113464355,
6.381450176239014
],
[
2.1200129985809326,
0.034432001411914825,
2.086397886276245
],
[
2.1222410202026367,
0.014422999694943428,
6.381906032562256
],
[
2.097028970718384,
4.228850841522217,
2.112602949142456
],
[
2.1266720294952393,
4.2172532081604,
6.353750228881836
],
[
6.246941089630127,
0.08422800153493881,
2.108814001083374
],
[
6.2636799812316895,
0.08410900086164474,
6.402457237243652
],
[
6.306501865386963,
4.217824935913086,
2.108227014541626
],
[
6.3102569580078125,
4.235918998718262,
6.36144495010376
],
[
2.095276117324829,
2.1267058849334717,
10.996726989746094
],
[
2.115427017211914,
2.1180970668792725,
4.223449230194092
],
[
2.1272668838500977,
6.320795059204102,
10.98071575164795
],
[
2.123810052871704,
6.310202121734619,
4.236417770385742
],
[
6.32080602645874,
2.123483896255493,
10.981225967407227
],
[
6.3026628494262695,
2.1219561100006104,
4.242610931396484
],
[
6.272092819213867,
6.26771879196167,
10.949041366577148
],
[
6.262082099914551,
6.263002872467041,
4.238758087158203
]
] |
[
true,
true,
true
] |
Nb32
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T688_2_mp-8636_elastic_B222_dist03_4_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1318/MD_5025468565422068534391318.json
| null |
{"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1001806373474418593161457
|
10018063734744185931614577668318919678050238399105344322244458826124941529870157845964435972915050452500516367079763743972278633547269468177687508298781718
| 2025-04-16T21:44:51
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -313.941345
|
[
[
-0.1810387372970581,
0.6661357879638672,
-0.6766761541366577
],
[
-0.8992506861686707,
2.500699758529663,
-0.8916885256767273
],
[
-0.39941608905792236,
-2.03737473487854,
-1.1896378993988037
],
[
0.49206483364105225,
-1.3438308238983154,
-1.1711883544921875
],
[
-0.554415762424469,
0.13793109357357025,
0.3828318119049072
],
[
-0.001106539973989129,
-3.056499481201172,
1.1360887289047241
],
[
0.395039826631546,
-0.3193819224834442,
0.04107356816530228
],
[
-0.15104815363883972,
0.4092940092086792,
-0.31455203890800476
],
[
0.8917579054832458,
0.5310057997703552,
2.1475560665130615
],
[
-0.816746711730957,
0.16801247000694275,
-0.6758429408073425
],
[
-0.9773200154304504,
1.4946430921554565,
2.0131566524505615
],
[
-1.0895917415618896,
-0.9319425225257874,
2.1734304428100586
],
[
0.10757937282323837,
3.001997470855713,
-0.5373452305793762
],
[
-0.7194342017173767,
1.4296579360961914,
-0.5159939527511597
],
[
0.37266087532043457,
-0.10515964776277542,
0.7268638610839844
],
[
1.2054948806762695,
-0.5881876349449158,
-2.566577672958374
],
[
0.9657858610153198,
-0.04113734886050224,
0.6681393384933472
],
[
-0.8145832419395447,
1.3854820728302002,
-0.4677499532699585
],
[
1.2523833513259888,
0.4108984172344208,
0.972581684589386
],
[
-0.9117110371589661,
-0.009354650042951107,
0.16763508319854736
],
[
-1.4272106885910034,
-1.6748378276824951,
-0.3362601697444916
],
[
1.2277601957321167,
-1.315303921699524,
1.0372921228408813
],
[
-1.279328465461731,
4.624748706817627,
0.43992796540260315
],
[
0.7345386147499084,
1.3550971746444702,
-1.9963246583938599
],
[
0.15311922132968903,
-1.613745093345642,
0.3721114993095398
],
[
-0.17883138358592987,
-1.4961211681365967,
0.7964498400688171
],
[
2.053217649459839,
-1.107251763343811,
0.3255517780780792
],
[
0.4924195408821106,
0.977748453617096,
-0.3869011104106903
],
[
-0.42222338914871216,
0.2969585955142975,
-1.361276626586914
],
[
2.407353639602661,
-3.034547805786133,
-1.1199101209640503
],
[
-0.9768433570861816,
-0.5778204798698425,
1.1184245347976685
],
[
-0.9521472454071045,
-0.13716121017932892,
-0.31132856011390686
]
] |
[
[
-4.464591979980469,
-15.55843734741211,
2.745203971862793
],
[
-15.55843734741211,
-1.230754017829895,
1.7616469860076904
],
[
2.745203971862793,
1.7616469860076904,
13.628735542297363
]
] | true
| null | null | null | null | null | 4.81856
| 1.94525
| null |
CO_6606435002827248181223291
|
6606435002827248181223291969973389614155765649867203166337707646331558108025148918536216513271274747279473615919714913669806754689381752313674794813256061
|
4451451129066129323808771770460909884313776918124238210582485700712772164048125667964060160348623003344792659052188899690542053764827454806009219686000013
|
[
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
2.5386159420013428,
0,
8.462052345275879
]
] |
[
[
3.4198479652404785,
7.780028820037842,
6.606914043426514
],
[
7.893067836761475,
7.253127098083496,
3.2313549518585205
],
[
1.6619470119476318,
4.053095817565918,
0.7795799970626831
],
[
8.553339958190918,
4.769168853759766,
3.331743001937866
],
[
8.120393753051758,
1.451153039932251,
7.749651908874512
],
[
3.624263048171997,
1.4498850107192993,
4.257077217102051
],
[
7.117966175079346,
4.487448215484619,
8.08047103881836
],
[
2.750614881515503,
3.6946709156036377,
4.644993782043457
],
[
0.9830129742622375,
2.1529879570007324,
2.591062068939209
],
[
8.362573623657227,
3.2179839611053467,
5.723505020141602
],
[
0.6767020225524902,
6.320706844329834,
0.541396975517273
],
[
7.504452228546143,
6.250647068023682,
5.442738056182861
],
[
4.0591301918029785,
2.1344399452209473,
1.874297022819519
],
[
2.522304058074951,
1.7276430130004883,
7.117318153381348
],
[
5.0905561447143555,
8.278059005737305,
1.5524120330810547
],
[
4.482293128967285,
5.391945838928223,
6.756579875946045
],
[
2.148405075073242,
7.9695539474487305,
2.4015541076660156
],
[
9.208455085754395,
7.165666103363037,
7.413293838500977
],
[
3.2888190746307373,
5.4055609703063965,
2.1536359786987305
],
[
10.242439270019531,
4.517927169799805,
7.334432125091553
],
[
8.067362785339355,
0.503557026386261,
1.0022900104522705
],
[
6.118642807006836,
0.2692979872226715,
5.839332103729248
],
[
5.609243869781494,
3.756937026977539,
3.890739917755127
],
[
5.180844783782959,
2.6840169429779053,
6.655181884765625
],
[
2.359257936477661,
1.2514350414276123,
0.14849700033664703
],
[
9.238463401794434,
0.7851340174674988,
4.87760591506958
],
[
5.888051986694336,
7.219480037689209,
8.135112762451172
],
[
1.8910210132598877,
6.098543167114258,
4.878541946411133
],
[
7.042350769042969,
3.0881540775299072,
1.3960119485855103
],
[
6.436583995819092,
1.7230299711227417,
3.7672650814056396
],
[
6.361172199249268,
5.856599807739258,
1.213919997215271
],
[
5.02986478805542,
6.684948921203613,
4.004312992095947
]
] |
[
true,
true,
true
] |
Nb32
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_10_2750_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2610/MD_9695700431225358294162610.json
| null |
{"materials-project-id": "mp-8636", "temperature": 2750, "hash": "9695700431225358294162610531726619815693770691002625532263050341003019413129442352998265800709286124634565530491049532059586090564251161341278648107844460", "id": "MD_9695700431225358294162610"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1002238692568231645669543
|
10022386925682316456695431662304818434019185097071786608019178169749456123594925780103970490799359540509472594537266121801589256988213520024544472425550773
| 2025-04-16T21:51:46
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -151.306549
|
[
[
-1.1678375005722046,
0.3824564218521118,
0.03843114152550697
],
[
-1.498395323753357,
0.4093717634677887,
-0.013687649741768837
],
[
0.028883950784802437,
0.04464767873287201,
-0.033459488302469254
],
[
0.013030510395765305,
0.06871861219406128,
0.021837130188941956
],
[
-0.05716579034924507,
-0.4521617293357849,
0.09136757254600525
],
[
-0.08457071334123611,
-0.5632672905921936,
-0.003727660048753023
],
[
1.3049970865249634,
0.5227733254432678,
0.06746584922075272
],
[
1.6758917570114136,
0.5908451080322266,
0.015491549856960773
],
[
-1.1463520526885986,
-0.44101816415786743,
-0.0393327996134758
],
[
-1.2881314754486084,
-0.47594839334487915,
-0.09000913798809052
],
[
-0.022258169949054718,
0.36396685242652893,
-0.07731792330741882
],
[
-0.11727333068847656,
0.49892064929008484,
0.07434885203838348
],
[
0.0029802198987454176,
-0.02128772996366024,
-0.05190860107541084
],
[
-0.023584140464663506,
-0.08842509239912033,
0.056262701749801636
],
[
1.1713106632232666,
-0.46345198154449463,
0.007205970119684935
],
[
1.2063056230545044,
-0.37758317589759827,
-0.06243259832262993
]
] |
[
[
-34.89796829223633,
0.549036979675293,
0.2967599928379059
],
[
0.549036979675293,
-49.17710876464844,
0.24076299369335175
],
[
0.2967599928379059,
0.24076299369335175,
-29.51479721069336
]
] | true
| null | null | null | null | null | 1.777062
| 0.832652
| null |
CO_1123854088644941260615940
|
11238540886449412606159405870768483323245122272161551158780334099804985910607766734923243288478567864035078015563327894162119186738332886993242634846573504
|
9118802911233342925569127419519567273916142643693111245432405809460567118163474107699589892354333343814771445921147055768479664256277271763472244718755037
|
[
[
3.6644060611724854,
-4.88225793838501,
0
],
[
3.6644060611724854,
4.88225793838501,
0
],
[
0,
0,
10.291181564331055
]
] |
[
[
1.4064420461654663,
0.8347730040550232,
1.2695410251617432
],
[
1.4343650341033936,
0.7980300188064575,
6.430934906005859
],
[
2.7879769802093506,
3.2908949851989746,
1.302238941192627
],
[
2.813218116760254,
3.2748889923095703,
6.443562984466553
],
[
2.8275389671325684,
-1.6433629989624023,
1.277001976966858
],
[
2.8412249088287354,
-1.6031750440597534,
6.417757034301758
],
[
4.240559101104736,
0.827364981174469,
1.2877570390701294
],
[
4.198095798492432,
0.7955970168113708,
6.443620204925537
],
[
1.3803269863128662,
-0.8213599920272827,
3.853458881378174
],
[
1.3847639560699463,
-0.876471996307373,
9.007035255432129
],
[
2.8113510608673096,
1.6155450344085693,
3.8716390132904053
],
[
2.8449909687042236,
1.6457339525222778,
9.000397682189941
],
[
2.832750082015991,
-3.27553391456604,
3.8397369384765625
],
[
2.8343639373779297,
-3.264338970184326,
9.00210189819336
],
[
4.253057956695557,
-0.8297280073165894,
3.8514111042022705
],
[
4.20936918258667,
-0.7688549757003784,
9.031258583068848
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter1_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_0_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1002431987411019169295158
|
10024319874110191692951586649826409852455634917423494350357043584079576037634771998328782986785387640745988492046890305554779776424731356496302242019098414
| 2025-04-16T18:52:56
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| 225.601868
|
[
[
5.399999736255268e-7,
-8.600000001024455e-7,
217.23187255859375
],
[
0.0000016000000186977559,
-6.800000278417428e-7,
-219.4111785888672
],
[
9.000000034120603e-8,
-0.000001919999931487837,
217.2318572998047
],
[
0.0000023800000690243905,
0.0000023299999156733975,
-219.41116333007812
],
[
-0.000008609999895270448,
-1.199999957179898e-7,
217.23187255859375
],
[
0.000006090000169933774,
0.000005020000116928713,
-219.41116333007812
],
[
-0.00000455999997939216,
-0.0000033900000744324643,
217.2318572998047
],
[
0.000005599999894911889,
0.0000011099999710495467,
-219.41114807128906
],
[
-0.000004779999926540768,
-0.000003850000211969018,
219.4112548828125
],
[
0.000006520000169984996,
0.000003860000106215011,
-217.23118591308594
],
[
-0.000008859999979904387,
-0.000005289999990054639,
219.4112548828125
],
[
0.000005849999979545828,
-0.0000014500000133921276,
-217.231201171875
],
[
-0.0000033799999528127955,
8.499999921696144e-7,
219.41127014160156
],
[
0.00000413999987358693,
0.000001620000034563418,
-217.231201171875
],
[
0.000001839999981712026,
0.000001610000026630587,
219.4112548828125
],
[
3.400000139208714e-7,
6.399999961104186e-7,
-217.23118591308594
]
] |
[
[
150.93087768554688,
0.000015999999959603883,
-0.000022000000171829015
],
[
0.000015999999959603883,
150.93087768554688,
-0.000004999999873689376
],
[
-0.000022000000171829015,
-0.000004999999873689376,
2389.615234375
]
] | true
| null | null | null | null | null | 219.41127
| 218.32137
| null |
CO_1268732181340591471810356
|
12687321813405914718103567347832723040222202695933056430101458980806161365268325120414156609529552977676635477542106964989774027664708060384779185409330674
|
11550672095780296127909715473159821680078519255919758365532580174457964553582032665680246334937351925806423234255601197047977120758309837430714537179701898
|
[
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
4.648727893829346
]
] |
[
[
0,
0,
0
],
[
0,
0,
3.3205199241638184
],
[
0,
3.3205199241638184,
0
],
[
0,
3.3205199241638184,
3.3205199241638184
],
[
3.3205199241638184,
0,
0
],
[
3.3205199241638184,
0,
3.3205199241638184
],
[
3.3205199241638184,
3.3205199241638184,
0
],
[
3.3205199241638184,
3.3205199241638184,
3.3205199241638184
],
[
1.6602599620819092,
1.6602599620819092,
1.6602599620819092
],
[
1.6602599620819092,
1.6602599620819092,
0.33205199241638184
],
[
1.6602599620819092,
4.980780124664307,
1.6602599620819092
],
[
1.6602599620819092,
4.980780124664307,
0.33205199241638184
],
[
4.980780124664307,
1.6602599620819092,
1.6602599620819092
],
[
4.980780124664307,
1.6602599620819092,
0.33205199241638184
],
[
4.980780124664307,
4.980780124664307,
1.6602599620819092
],
[
4.980780124664307,
4.980780124664307,
0.33205199241638184
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_5_3",
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_5_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1271/MD_3761566368194453841201271.json
| null |
{"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1002416401918356425168918
|
10024164019183564251689184966211370065853123630355785704727449374859496185479145157730950926751172434309107070761802014567828532170269246922690048509773834
| 2025-04-16T15:09:29
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -151.486588
|
[
[
0.6604933142662048,
3.016530990600586,
0.09155979752540588
],
[
-0.06351020187139511,
3.8699779510498047,
0.1366734355688095
],
[
-1.6954373121261597,
-1.7332289218902588,
-0.24305735528469086
],
[
-2.3596770763397217,
-1.719346284866333,
-0.058425500988960266
],
[
1.7713996171951294,
1.9134491682052612,
0.32189732789993286
],
[
0.8344913125038147,
-0.09783709794282913,
0.029274430125951767
],
[
-1.5722215175628662,
-3.576598882675171,
0.17367234826087952
],
[
0.7363292574882507,
-2.1599011421203613,
-0.4448205530643463
],
[
1.6096296310424805,
3.506110668182373,
-0.030580349266529083
],
[
3.3618993759155273,
6.559361934661865,
0.05073107033967972
],
[
-1.5264017581939697,
-1.538398027420044,
-0.128617525100708
],
[
-4.464902400970459,
-3.4490509033203125,
0.1375657171010971
],
[
2.0318613052368164,
2.089407444000244,
0.3371724486351013
],
[
2.337939977645874,
1.575578212738037,
-0.24324677884578705
],
[
-1.055033564567566,
-3.725985050201416,
0.05973134934902191
],
[
-0.6071098446846008,
-4.530027389526367,
-0.18944744765758514
]
] |
[
[
47.506160736083984,
32.22442626953125,
0.14827799797058105
],
[
32.224422454833984,
46.41578674316406,
-0.23304499685764313
],
[
0.14827799797058105,
-0.23304499685764313,
10.715897560119629
]
] | true
| null | null | null | null | null | 7.3709
| 3.454844
| null |
CO_5070297099177922056159895
|
5070297099177922056159895903962249394066478053576697963939252867503275805208091919614962660272165623939821260730762698480450614595468702760085713902627113
|
11924713858589442500657131629888800510640372208927540961349656997686875107279146965345416458911158112135196340295090437662203408900258340387503489716233752
|
[
[
2.8187739849090576,
-5.7278900146484375,
0
],
[
2.8187739849090576,
4.036625862121582,
0
],
[
0,
0,
10.291181564331055
]
] |
[
[
1.4194480180740356,
0.8878219723701477,
1.253337025642395
],
[
1.4732320308685303,
0.8176969885826111,
6.430254936218262
],
[
2.735590934753418,
3.3069159984588623,
1.3170850276947021
],
[
2.7836999893188477,
3.275312900543213,
6.4545979499816895
],
[
2.8568010330200195,
-1.6393439769744873,
1.2686530351638794
],
[
2.880218982696533,
-1.5665819644927979,
6.403975009918213
],
[
4.233180046081543,
0.8026139736175537,
1.289381980895996
],
[
4.155961036682129,
0.7449020147323608,
6.453794002532959
],
[
1.3713480234146118,
-0.7913119792938232,
3.8478689193725586
],
[
1.3848309516906738,
-0.8919280171394348,
9.00942325592041
],
[
2.784301996231079,
1.5858919620513916,
3.8835370540618896
],
[
2.842945098876953,
1.6400829553604126,
8.996402740478516
],
[
2.8695790767669678,
-3.275624990463257,
3.8219571113586426
],
[
2.8737220764160156,
-3.2545719146728516,
8.998772621154785
],
[
4.260319232940674,
-0.8797839879989624,
3.843838930130005
],
[
4.175214767456055,
-0.7620909810066223,
9.056577682495117
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter1_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_7_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4910614395245193992541224
|
4910614395245193992541224778956655995150698102937563374113989618553821458877156527392426253517749342720272147594709157146763961380505858117248010401328892
| 2025-04-16T21:13:40
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -149.976608
|
[
[
-0.5138181447982788,
0.18804889917373657,
-0.3435091972351074
],
[
-0.4058583676815033,
-0.06122627854347229,
-0.22554509341716766
],
[
0.34587302803993225,
-0.5449809432029724,
0.02866286039352417
],
[
0.27362680435180664,
-0.04633475840091705,
-0.16666455566883087
],
[
0.04529967159032822,
0.3616553544998169,
-0.3313893675804138
],
[
-0.19537410140037537,
-0.5112348794937134,
0.03081176057457924
],
[
-0.1052825078368187,
-0.1627623736858368,
-0.324117511510849
],
[
0.2760968804359436,
0.19010773301124573,
-0.03335005044937134
],
[
0.49497950077056885,
0.11522360146045685,
0.39103370904922485
],
[
0.5142797827720642,
0.2346043437719345,
0.11993344873189926
],
[
0.08152920752763748,
-0.18997220695018768,
0.1877640187740326
],
[
-0.40705567598342896,
-0.10405757278203964,
-0.08705411851406097
],
[
0.00797502975910902,
0.2810659408569336,
0.2798377275466919
],
[
-0.06313592195510864,
0.16307981312274933,
0.007595419883728027
],
[
-0.34922829270362854,
0.08654502034187317,
0.465664803981781
]
] |
[
[
-9.239041328430176,
-0.0029819998890161514,
-0.055045001208782196
],
[
-0.0029819998890161514,
-9.760087966918945,
-0.008217999711632729
],
[
-0.055045001208782196,
-0.008217999711632729,
-10.094639778137207
]
] | true
| null | null | null | null | null | 0.646107
| 0.46181
| null |
CO_1310298017148078543767112
|
13102980171480785437671120723019170827450061293002222221959001274516987826139984191705545608313194877433600860296646858580859221902824803431623270115847194
|
1004051004496852475847918371630060459435930054915381207370305179590026479756885074182672794859423550482518691825701319119268787891818989983637703798839703
|
[
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] |
[
[
0.08944500237703323,
0.023615999147295952,
3.4071900844573975
],
[
0.09702099859714508,
3.367008924484253,
0.0539419986307621
],
[
0.00406600022688508,
3.40818190574646,
3.3367950916290283
],
[
3.327086925506592,
0.08312200009822845,
0.08239799737930298
],
[
3.347646951675415,
0.01612200029194355,
3.402941942214966
],
[
3.397355079650879,
3.436016082763672,
0.0237830001860857
],
[
3.3830668926239014,
3.382944107055664,
3.3957629203796387
],
[
1.6609740257263184,
1.7074860334396362,
1.7430469989776611
],
[
1.6564300060272217,
1.7163759469985962,
4.992005825042725
],
[
1.6489739418029785,
5.013407230377197,
1.6720269918441772
],
[
1.7253320217132568,
5.072025775909424,
5.021097183227539
],
[
5.066436767578125,
1.7197459936141968,
1.7270029783248901
],
[
5.009329795837402,
1.6699680089950562,
5.006862163543701
],
[
5.042801856994629,
5.005134105682373,
1.68716299533844
],
[
5.083603858947754,
5.046473979949951,
4.985245227813721
]
] |
[
true,
true,
true
] |
Nb15
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter1_0_mp-75_vacancies_Vac_0_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1271/MD_3761566368194453841201271.json
| null |
{"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4910857248377248530153527
|
4910857248377248530153527034674347882461316758710172404346787035260726441074229679736931332172613285872082708512912303806147599007372608032203928260465069
| 2025-04-16T20:12:06
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -144.26001
|
[
[
7.513209819793701,
-0.10547132790088654,
-0.017956020310521126
],
[
6.860240459442139,
0.25587764382362366,
0.005572360008955002
],
[
0.20625713467597961,
-3.6611227989196777,
-0.03646131977438927
],
[
0.07982803881168365,
-3.7171454429626465,
0.02065083011984825
],
[
-0.1509747952222824,
3.6840155124664307,
0.03516184166073799
],
[
-0.1024036705493927,
3.0413107872009277,
0.001453359960578382
],
[
-7.534343242645264,
0.13923707604408264,
0.021055839955806732
],
[
-6.812100887298584,
0.42804664373397827,
-0.06312376260757446
],
[
7.673511981964111,
-0.16417822241783142,
0.013710560277104378
],
[
7.416210651397705,
0.1976165622472763,
-0.0088723199442029
],
[
0.10673899948596954,
-3.6483898162841797,
-0.005524079781025648
],
[
-0.40583714842796326,
-3.66485857963562,
0.02810749039053917
],
[
-0.10554570704698563,
3.767230749130249,
0.11521735787391663
],
[
0.2499152272939682,
3.5342583656311035,
-0.12229110300540924
],
[
-7.6571455001831055,
0.008120129816234112,
0.06564517319202423
],
[
-7.337419033050537,
-0.09502609819173813,
-0.05203681066632271
]
] |
[
[
126.91854095458984,
0.2502720057964325,
-0.1366710066795349
],
[
0.2502720057964325,
91.5357666015625,
-0.26114100217819214
],
[
-0.1366710066795349,
-0.26114100217819214,
38.549320220947266
]
] | true
| null | null | null | null | null | 7.67528
| 5.47492
| null |
CO_1284021354761446679358834
|
12840213547614466793588340613393111598502179509041923137082551736366134582478712019992323412881184424671230464663588453887128852096213806195839060180773899
|
4476061424519864022409478971926268700078857811728221930150091067325686660741510597390508870225871169663644526548990036448217992596688196614787612541004951
|
[
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
10.459885597229004
]
] |
[
[
1.4501190185546875,
0.8347129821777344,
1.3010660409927368
],
[
1.460368037223816,
0.8209819793701172,
6.537034034729004
],
[
2.853421926498413,
3.313275098800659,
1.3134839534759521
],
[
2.862931966781616,
3.307154893875122,
6.5418291091918945
],
[
2.86824107170105,
-1.6513149738311768,
1.303920030593872
],
[
2.873471975326538,
-1.636438012123108,
6.532026767730713
],
[
4.283413887023926,
0.8320130109786987,
1.3079999685287476
],
[
4.267674922943115,
0.8201239705085754,
6.54180383682251
],
[
1.4403020143508911,
-0.8297749757766724,
3.9202990531921387
],
[
1.4418569803237915,
-0.850471019744873,
9.153267860412598
],
[
2.862246036529541,
1.6407769918441772,
3.9271979331970215
],
[
2.8747239112854004,
1.6522070169448853,
9.15073299407959
],
[
2.870232105255127,
-3.307382106781006,
3.9151549339294434
],
[
2.8710689544677734,
-3.3032679557800293,
9.151293754577637
],
[
4.288106918334961,
-0.8328379988670349,
3.9195430278778076
],
[
4.271707057952881,
-0.8098099827766418,
9.162431716918945
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T688_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_3_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4908224708041956851667909
|
490822470804195685166790903781043574712660382988115404597716825481326994471748297267724412826824441747831626801070225743335576687827601015756069360095905
| 2025-04-16T20:11:56
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -313.770386
|
[
[
-0.1987248957157135,
0.9578789472579956,
-1.0193829536437988
],
[
-0.5736002922058105,
2.448892831802368,
-1.1542809009552002
],
[
-0.7189581990242004,
-1.4491407871246338,
-1.1009494066238403
],
[
0.45200487971305847,
-1.1273062229156494,
-1.4383281469345093
],
[
-0.43560442328453064,
0.1679917871952057,
0.21824190020561218
],
[
0.2596430480480194,
-2.968763828277588,
1.5662177801132202
],
[
0.6663885712623596,
-0.22508546710014343,
0.15728268027305603
],
[
-0.29993313550949097,
0.3078371584415436,
-0.2980118989944458
],
[
0.7016019821166992,
0.5738934874534607,
2.555633068084717
],
[
-1.0638986825942993,
-0.4378999173641205,
-0.8009706139564514
],
[
-1.2087832689285278,
1.1299997568130493,
2.507664918899536
],
[
-0.9361844062805176,
-0.9128777980804443,
2.307687997817993
],
[
0.5076202750205994,
3.180788516998291,
-0.49062860012054443
],
[
-0.34415557980537415,
1.5417494773864746,
-0.580382227897644
],
[
0.7691279649734497,
-0.35374078154563904,
0.7136070132255554
],
[
0.9788353443145752,
-0.6724718809127808,
-2.604685068130493
],
[
0.9438110589981079,
-0.3185589611530304,
0.3217010498046875
],
[
-1.104287028312683,
1.581249475479126,
-0.12667235732078552
],
[
1.0022516250610352,
0.22838963568210602,
0.8753665089607239
],
[
-0.3871076703071594,
-0.16479861736297607,
0.7504861354827881
],
[
-1.8152207136154175,
-1.835024356842041,
-0.31641945242881775
],
[
1.0651166439056396,
-1.2125493288040161,
0.9442981481552124
],
[
-1.4585977792739868,
4.792399883270264,
0.4987199008464813
],
[
0.557785153388977,
1.5905687808990479,
-2.591937303543091
],
[
-0.3920738697052002,
-1.92474365234375,
0.20548011362552643
],
[
-0.21089233458042145,
-1.3221951723098755,
0.6326685547828674
],
[
2.4268956184387207,
-1.2212620973587036,
0.5958753824234009
],
[
0.49202191829681396,
1.1898953914642334,
-0.6380693912506104
],
[
-0.4250248968601227,
0.46804189682006836,
-1.4166442155838013
],
[
2.6102256774902344,
-3.4619104862213135,
-0.9667073488235474
],
[
-0.8400760293006897,
-0.4968606233596802,
1.0840060710906982
],
[
-1.0202783346176147,
-0.054409001022577286,
-0.39102107286453247
]
] |
[
[
-4.11474609375,
-16.780532836914062,
2.3302910327911377
],
[
-16.780532836914062,
0.010835000313818455,
2.4339420795440674
],
[
2.3302910327911377,
2.4339420795440674,
14.356175422668457
]
] | true
| null | null | null | null | null | 5.034215
| 2.057296
| null |
CO_1289018943008182235994551
|
12890189430081822359945519314143327373442256211435499456756087872720245192381717036272765195222375038444905421291880480677888843033020484631271215228696755
|
513843380603829714196508950105136239175711216307169623105596444213756402983757297359030514728239226574898840151755799595000414185984448009035789091186730
|
[
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
2.5386159420013428,
0,
8.462052345275879
]
] |
[
[
3.4169530868530273,
7.742315769195557,
6.638388156890869
],
[
7.85302209854126,
7.2556657791137695,
3.241144895553589
],
[
1.707669973373413,
4.012302875518799,
0.7645599842071533
],
[
8.553142547607422,
4.748999118804932,
3.3270950317382812
],
[
8.10680103302002,
1.4694299697875977,
7.759405136108398
],
[
3.5849978923797607,
1.438349962234497,
4.2591328620910645
],
[
7.093838214874268,
4.471030235290527,
8.074671745300293
],
[
2.7954719066619873,
3.719080924987793,
4.629178047180176
],
[
1.009695053100586,
2.156550884246826,
2.5731709003448486
],
[
8.39808177947998,
3.3091530799865723,
5.726003170013428
],
[
0.6932340264320374,
6.330573081970215,
0.4988209903240204
],
[
7.4704389572143555,
6.234108924865723,
5.426813125610352
],
[
4.028759002685547,
2.1343250274658203,
1.9021400213241577
],
[
2.4977259635925293,
1.7264009714126587,
7.12394905090332
],
[
5.047548770904541,
8.302003860473633,
1.5545870065689087
],
[
4.501428127288818,
5.333789825439453,
6.739223003387451
],
[
2.134582996368408,
7.995516777038574,
2.478761911392212
],
[
9.220943450927734,
7.204203128814697,
7.373118877410889
],
[
3.3299970626831055,
5.429883003234863,
2.137047052383423
],
[
10.197776794433594,
4.572857856750488,
7.288850784301758
],
[
8.126899719238281,
0.5360519886016846,
0.9955300092697144
],
[
6.131107807159424,
0.24812600016593933,
5.833086967468262
],
[
5.618055820465088,
3.7537379264831543,
3.889708995819092
],
[
5.202278137207031,
2.6328909397125244,
6.710465908050537
],
[
2.428926944732666,
1.225888967514038,
0.1716890037059784
],
[
9.223816871643066,
0.7672669887542725,
4.918120861053467
],
[
5.846402168273926,
7.217510223388672,
8.113009452819824
],
[
1.8733550310134888,
6.073151111602783,
4.890972137451172
],
[
7.033473968505859,
3.076319932937622,
1.390740990638733
],
[
6.427652835845947,
1.7397199869155884,
3.759497880935669
],
[
6.359628200531006,
5.86812686920166,
1.1880429983139038
],
[
5.01973819732666,
6.667496204376221,
4.015896797180176
]
] |
[
true,
true,
true
] |
Nb32
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_10_2750_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2610/MD_9695700431225358294162610.json
| null |
{"materials-project-id": "mp-8636", "temperature": 2750, "hash": "9695700431225358294162610531726619815693770691002625532263050341003019413129442352998265800709286124634565530491049532059586090564251161341278648107844460", "id": "MD_9695700431225358294162610"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4912342886429647514545761
|
4912342886429647514545761732461119834662038904853567545240329099221496466180772883153504648159056698157147621662551566635966296594151280105693731922948198
| 2025-04-16T16:33:06
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -299.262207
|
[
[
-0.036544330418109894,
-0.00037568999687209725,
-0.010436099953949451
],
[
0.1587371677160263,
0.3402528762817383,
0.28641214966773987
],
[
0.050135549157857895,
0.19850167632102966,
-0.4615984559059143
],
[
0.3009271025657654,
-0.313535213470459,
0.9106900691986084
],
[
-0.07491014152765274,
0.07003726065158844,
-0.4782584309577942
],
[
-0.8455345034599304,
-0.27145707607269287,
0.8127517700195312
],
[
-0.25755929946899414,
-0.230813667178154,
0.06636717915534973
],
[
0.050668418407440186,
0.5024943947792053,
0.338050901889801
],
[
-0.09813500940799713,
-0.49926456809043884,
-0.23311403393745422
],
[
0.20474174618721008,
-0.1418350785970688,
-0.4237191379070282
],
[
-0.14610491693019867,
0.4694172441959381,
-0.8670289516448975
],
[
0.1882420778274536,
-0.008250270038843155,
0.12788966298103333
],
[
-0.380219966173172,
0.30671101808547974,
-0.826152503490448
],
[
-0.32522153854370117,
-0.19288353621959686,
0.5956857800483704
],
[
-0.266663134098053,
-0.39456793665885925,
-0.17342248558998108
],
[
0.007011190056800842,
0.07788147032260895,
-0.1698884814977646
],
[
0.12256564199924469,
0.2618260383605957,
0.0017203500028699636
],
[
0.26555535197257996,
0.29276081919670105,
0.19320647418498993
],
[
0.36098870635032654,
0.007582759950309992,
-0.9036940932273865
],
[
0.04658433049917221,
-0.17560385167598724,
-0.08068960160017014
],
[
0.6495827436447144,
0.01796925999224186,
-0.6859506368637085
],
[
-0.05359866842627525,
-0.17296962440013885,
0.35843050479888916
],
[
-0.14820890128612518,
0.1275709867477417,
-0.06924614310264587
],
[
-0.06297531723976135,
0.4258200526237488,
-0.2887287735939026
],
[
-0.12933611869812012,
0.13708485662937164,
0.07619418203830719
],
[
-0.31594622135162354,
-0.6035388708114624,
0.9666782021522522
],
[
0.11810638755559921,
-0.03547491878271103,
-0.06869523227214813
],
[
0.6381512880325317,
-0.02057885006070137,
0.4940265119075775
],
[
-0.0800599679350853,
-0.2012299746274948,
-0.45049020648002625
],
[
0.5169259905815125,
0.012290850281715393,
0.4589459300041199
],
[
0.13238555192947388,
0.21715214848518372,
-0.39015522599220276
],
[
-0.5910690426826477,
-0.20263546705245972,
0.8943105936050415
]
] |
[
[
-56.2434196472168,
-0.6987410187721252,
1.705543041229248
],
[
-0.6987410187721252,
-56.23509216308594,
-1.2752020359039307
],
[
1.705543041229248,
-1.2752020359039307,
-18.392009735107422
]
] | true
| null | null | null | null | null | 1.20382
| 0.573981
| null |
CO_4801467496787181100062505
|
4801467496787181100062505893695560774794555287258793588568561292119254210912863690352227053084933841543189248995907561089490080242878641981113498986271450
|
8123498102671497966355399549753563917900536065485865395339478792743878038687661089483922104751823126856249364597198858163947908659754137680207481193210626
|
[
[
8.462052345275879,
0,
0
],
[
0,
8.462052345275879,
0
],
[
0,
0,
11.000667572021484
]
] |
[
[
0.007931999862194061,
0.04752499982714653,
10.96399211883545
],
[
0.07444299757480621,
8.425294876098633,
4.238706111907959
],
[
8.398022651672363,
4.316388130187988,
0.03815599903464317
],
[
8.457745552062988,
4.277284145355225,
4.270381927490234
],
[
4.258878231048584,
8.428838729858398,
10.979716300964355
],
[
4.2879319190979,
0.0592929981648922,
4.209991931915283
],
[
4.258971214294434,
4.260403156280518,
0.00622900016605854
],
[
4.160624980926514,
4.188873767852783,
4.268318176269531
],
[
8.40888786315918,
2.099392890930176,
2.099925994873047
],
[
8.420641899108887,
1.9721280336380005,
6.355216979980469
],
[
8.451801300048828,
6.31889009475708,
2.139928102493286
],
[
0.06941500306129456,
6.387378215789795,
6.34168815612793
],
[
4.269983768463135,
2.069650888442993,
2.0657799243927
],
[
4.2738118171691895,
2.0940709114074707,
6.3471198081970215
],
[
4.28838586807251,
6.311361789703369,
2.0953710079193115
],
[
4.187240123748779,
6.455112934112549,
6.412782192230225
],
[
2.126116991043091,
8.426143646240234,
1.9781219959259033
],
[
2.1136250495910645,
8.372736930847168,
6.415599822998047
],
[
2.035689115524292,
4.1886820793151855,
2.123476982116699
],
[
2.191509962081909,
4.140967845916748,
6.407948970794678
],
[
6.276364803314209,
8.434126853942871,
2.123892068862915
],
[
6.311412811279297,
0.0513559989631176,
6.347116947174072
],
[
6.350799083709717,
4.171278953552246,
2.10465407371521
],
[
6.3034539222717285,
4.295131206512451,
6.295262813568115
],
[
2.007596015930176,
2.1886119842529297,
10.959357261657715
],
[
2.1422290802001953,
2.1616709232330322,
4.162631988525391
],
[
2.1484389305114746,
6.369052886962891,
0.024927999824285507
],
[
2.1410179138183594,
6.3702850341796875,
4.228759765625
],
[
6.367484092712402,
2.1269960403442383,
0.02616499923169613
],
[
6.326694965362549,
2.136573076248169,
4.263566970825195
],
[
6.360626220703125,
6.334143161773682,
0.026026999577879906
],
[
6.377106189727783,
6.375237941741943,
4.225811958312988
]
] |
[
true,
true,
true
] |
Nb32
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter2_2_mp-8636_elastic_B222_dist03_4_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1318/MD_5025468565422068534391318.json
| null |
{"materials-project-id": "mp-8636", "hash": "5025468565422068534391318172463316481205020618473215396098042593500671051744479292196696773160634660268323891712483934335117394472575797545059121807252789", "id": "MD_5025468565422068534391318"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4913170163778011500887539
|
4913170163778011500887539770302793862014691089824085251931884566477159666797471279310693187319141816930095981085071866754818424017459769955894433258447124
| 2025-04-16T19:57:46
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -163.829269
|
[
[
0.6617556214332581,
2.0465402603149414,
2.5685367584228516
],
[
-2.455496072769165,
0.11075933277606964,
0.19474710524082184
],
[
-0.024274419993162155,
0.7010152339935303,
1.0923590660095215
],
[
0.283609539270401,
-0.18927377462387085,
-0.2572568356990814
],
[
0.44576749205589294,
-1.5528554916381836,
1.673134684562683
],
[
-0.31196507811546326,
-0.46490633487701416,
0.13960427045822144
],
[
-0.36861351132392883,
-1.898215889930725,
1.9052263498306274
],
[
0.5302609801292419,
0.43000343441963196,
-0.2244318425655365
],
[
0.7568784952163696,
1.836586594581604,
-2.0712502002716064
],
[
0.07235570251941681,
0.8264369368553162,
-0.15256287157535553
],
[
-0.5838120579719543,
2.7121691703796387,
-2.6219899654388428
],
[
-0.39652204513549805,
-0.4389283061027527,
-0.03557217866182327
],
[
0.18916988372802734,
-1.072044849395752,
-0.9367804527282715
],
[
-0.17344199120998383,
-0.12780095636844635,
0.08271774649620056
],
[
-0.8197655081748962,
-2.468616485595703,
-2.339323043823242
],
[
-4.137012958526611,
-0.8825374245643616,
-0.20992937684059143
],
[
6.330935955047607,
0.4315420389175415,
1.1927871704101562
]
] |
[
[
49.18395233154297,
0.4352610111236572,
0.9872869849205017
],
[
0.4352610111236572,
28.327407836914062,
-1.0998929738998413
],
[
0.9872869849205017,
-1.0998929738998413,
27.581558227539062
]
] | true
| null | null | null | null | null | 6.456758
| 2.226931
| null |
CO_1697633643368504258917634
|
169763364336850425891763416463088534330315895673137111146541592068233378514946340467375660516501126616961424711533535317766510254486721376242781070449291
|
8300874469517758630006332680378605484466797146682841179149056454290784936238749361588422355039506858740030841329791385426434123174496540248346434243537385
|
[
[
6.639999866485596,
0,
0
],
[
0,
6.639999866485596,
0
],
[
0,
0,
6.639999866485596
]
] |
[
[
1.6639620065689087,
1.7143030166625977,
1.6588150262832642
],
[
3.358077049255371,
6.613925933837891,
0.0045540002174675465
],
[
4.926641941070557,
1.7366329431533813,
1.7086939811706543
],
[
6.631444931030273,
3.3540170192718506,
0.024174999445676804
],
[
1.677731990814209,
4.938899040222168,
1.6685340404510498
],
[
3.3562209606170654,
3.3624649047851562,
6.622499942779541
],
[
4.991940975189209,
4.983273029327393,
1.6870540380477905
],
[
6.585856914520264,
6.610811233520508,
3.3442459106445312
],
[
1.6211830377578735,
1.6697050333023071,
4.956590175628662
],
[
3.2846720218658447,
6.541784763336182,
3.329123020172119
],
[
4.964037895202637,
1.6615240573883057,
4.985184192657471
],
[
0.042461998760700226,
3.348803997039795,
3.318289041519165
],
[
1.6856460571289062,
4.930891990661621,
4.9371819496154785
],
[
3.345211982727051,
3.305743932723999,
3.3213279247283936
],
[
5.011683940887451,
4.936117172241211,
4.95235013961792
],
[
1.1517980098724365,
0.07471299916505814,
0.04835899919271469
],
[
5.461427211761475,
6.616387844085693,
6.553022861480713
]
] |
[
true,
true,
true
] |
Nb17
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter2_0_mp-75_interstitials_BCC2_db100_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1271/MD_3761566368194453841201271.json
| null |
{"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4919025151708013006131611
|
491902515170801300613161196538298120127502484903027651685870853204018416558932611145578854948072339328599863530137993510058327163401815800973715225921480
| 2025-04-16T21:23:51
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -137.266998
|
[
[
-1.004327416419983,
-1.3714016675949097,
3.1684770584106445
],
[
-0.05681759864091873,
-1.807511568069458,
-1.120505928993225
],
[
-1.1881545782089233,
-0.9031864404678345,
2.915529489517212
],
[
-0.3535410761833191,
-1.4103626012802124,
-1.2705215215682983
],
[
2.6455237865448,
0.5926235318183899,
3.901575803756714
],
[
1.063414216041565,
0.6269969940185547,
-1.3152108192443848
],
[
2.270071506500244,
0.6160750985145569,
3.5674424171447754
],
[
1.691627025604248,
1.7947624921798706,
-1.5242968797683716
],
[
-0.8657960891723633,
-1.2588444948196411,
1.490075945854187
],
[
-1.5526849031448364,
-0.23030729591846466,
-3.794942855834961
],
[
-1.7030595541000366,
-0.8854246735572815,
1.4070780277252197
],
[
-2.729781150817871,
-0.9918001294136047,
-3.743694543838501
],
[
0.5519883632659912,
1.3114776611328125,
1.3489152193069458
],
[
1.0126465559005737,
0.9288439154624939,
-3.0383639335632324
],
[
-0.32048457860946655,
1.6899551153182983,
1.204974889755249
],
[
0.5393969416618347,
1.2982571125030518,
-3.1966140270233154
]
] |
[
[
139.8270263671875,
-43.102237701416016,
-0.5382159948348999
],
[
-43.102237701416016,
140.82542419433594,
0.23042799532413483
],
[
-0.5382159948348999,
0.23042799532413483,
93.07758331298828
]
] | true
| null | null | null | null | null | 4.751031
| 3.056452
| null |
CO_9876667301239869000774723
|
9876667301239869000774723042752078168679505279714177569973373009806355677772652496139447666791122185043725355413807841992230361370299060108317524798571383
|
6315341090179712079902694855232925699268130587853819673689887252738837913098039630772338628524283979489948661811638388374720725379393395118837604062911214
|
[
[
2.607145071029663,
-3.7335638999938965,
0
],
[
2.607145071029663,
5.297851085662842,
0
],
[
0,
0,
9.518495559692383
]
] |
[
[
1.6540930271148682,
0.6612489819526672,
1.504573941230774
],
[
1.6201399564743042,
0.6082770228385925,
6.52705192565918
],
[
3.036562919616699,
3.149338960647583,
1.568930983543396
],
[
3.0153110027313232,
3.136759042739868,
6.540312767028809
],
[
2.7054660320281982,
-1.467020034790039,
1.5017000436782837
],
[
2.7675139904022217,
-1.4606430530548096,
6.508070945739746
],
[
4.120326042175293,
1.052150011062622,
1.516847014427185
],
[
4.102846145629883,
1.0168880224227905,
6.533295154571533
],
[
1.5822210311889648,
-1.0570969581604004,
3.9334750175476074
],
[
1.5753949880599976,
-1.0744420289993286,
8.951544761657715
],
[
2.9940690994262695,
1.4419660568237305,
3.9521191120147705
],
[
3.020210027694702,
1.502571940422058,
8.946338653564453
],
[
2.7218449115753174,
-3.120042085647583,
3.9115219116210938
],
[
2.7069480419158936,
-3.1382269859313965,
8.905494689941406
],
[
4.13270378112793,
-0.6238980293273926,
3.923103094100952
],
[
4.084236145019531,
-0.6278799772262573,
8.954708099365234
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_6_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4923813910443053470026166
|
4923813910443053470026166558221817587194431907621147195019143867690041072950363626879496535727854311443475996290804603698359629548036712975019919042189089
| 2025-04-16T17:24:18
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -304.276764
|
[
[
-0.19581560790538788,
0.20487257838249207,
1.0582524538040161
],
[
0.23251022398471832,
0.6524531841278076,
0.15981391072273254
],
[
0.1376916617155075,
-0.5742699503898621,
-0.40158581733703613
],
[
-0.6798854470252991,
-0.3692871928215027,
0.44738346338272095
],
[
0.1447857767343521,
-0.30003294348716736,
-0.366310715675354
],
[
-0.15633118152618408,
-0.11602970212697983,
-0.16249771416187286
],
[
0.6373751759529114,
-0.10021696239709854,
-0.5099561214447021
],
[
0.09111844748258591,
-0.0987941101193428,
0.5277224183082581
],
[
-0.40960168838500977,
-1.2983070611953735,
-0.004075400065630674
],
[
0.5116040706634521,
0.09295708686113358,
-0.3466235399246216
],
[
0.014332430437207222,
0.8089996576309204,
-0.04483461007475853
],
[
0.6062073111534119,
0.38205674290657043,
-0.734251856803894
],
[
-0.07224494963884354,
0.5512548685073853,
0.5830658078193665
],
[
-0.46621182560920715,
-0.0608929805457592,
-0.6123793721199036
],
[
-0.5326060056686401,
-0.09211262315511703,
0.5545918345451355
],
[
0.519721269607544,
0.16687065362930298,
-0.5746192932128906
],
[
-0.145126074552536,
-0.25823020935058594,
0.29996979236602783
],
[
-0.9122254252433777,
0.5227935314178467,
-0.4800857603549957
],
[
0.17501768469810486,
0.39247438311576843,
0.4434652030467987
],
[
-0.4999392330646515,
0.47115400433540344,
-0.14987607300281525
],
[
0.6832767724990845,
0.30602043867111206,
0.13838866353034973
],
[
-0.3311254680156708,
-0.5663784742355347,
0.0790407732129097
],
[
0.12583419680595398,
0.41876715421676636,
0.38416892290115356
],
[
0.6383588314056396,
-0.8694670796394348,
0.2623748481273651
],
[
-0.37370407581329346,
-0.07679589092731476,
-0.12269353121519089
],
[
0.30729055404663086,
0.3761501908302307,
0.219682514667511
],
[
-0.3569183647632599,
-0.18560826778411865,
-0.005614759866148233
],
[
-0.29730576276779175,
-0.4587354063987732,
-0.4193401336669922
],
[
0.15484833717346191,
0.2403295487165451,
-0.11233372241258621
],
[
0.3229077160358429,
0.29649341106414795,
-0.5302214622497559
],
[
0.1262628585100174,
-0.45877689123153687,
0.4197731912136078
]
] |
[
[
-17.44599151611328,
-0.5748469829559326,
-0.22237299382686615
],
[
-0.5748469829559326,
-14.048986434936523,
-1.1750750541687012
],
[
-0.22237299382686615,
-1.1750750541687012,
-11.380809783935547
]
] | true
| null | null | null | null | null | 1.361393
| 0.714984
| null |
CO_6605244579781536267296805
|
6605244579781536267296805282655687370782900436573630453079978862845457756318797641112433164123747916729043091297451755665973474421283842520219592336531731
|
11055762217936116616850298051442409514302121264922528977172473619812770844285095756195439761934180969867255749104224519430240062889586877039548127352675707
|
[
[
8.450700759887695,
0,
0
],
[
0,
8.450700759887695,
0
],
[
0,
0,
8.450700759887695
]
] |
[
[
0.05919500067830086,
0.1482899934053421,
4.109139919281006
],
[
0.0960410013794899,
4.163578987121582,
8.374403953552246
],
[
0.047276001423597336,
4.290974140167236,
4.347571849822998
],
[
4.297365188598633,
0.0355679988861084,
8.440617561340332
],
[
4.2911248207092285,
8.443689346313477,
4.347710132598877
],
[
4.18735408782959,
4.344199180603027,
0.1865839958190918
],
[
4.2436652183532715,
4.366990089416504,
4.324313163757324
],
[
8.431740760803223,
1.9751449823379517,
2.057218074798584
],
[
0.04785799980163574,
2.100369930267334,
6.2435688972473145
],
[
0.01627199910581112,
6.592770099639893,
2.0734899044036865
],
[
0.07282699644565582,
6.489716053009033,
6.4571452140808105
],
[
4.295913219451904,
2.1994330883026123,
2.1075758934020996
],
[
4.22921895980835,
2.190908908843994,
6.541092872619629
],
[
4.452795028686523,
6.309202194213867,
2.2370989322662354
],
[
4.289844989776611,
6.255441188812256,
6.4253010749816895
],
[
2.32568097114563,
0.05049800127744675,
2.270385980606079
],
[
2.228101968765259,
0.030852999538183212,
6.238649845123291
],
[
2.1231648921966553,
4.154976844787598,
2.167185068130493
],
[
2.104135036468506,
4.308046817779541,
6.396787166595459
],
[
6.285797119140625,
0.0021879998967051506,
2.140542984008789
],
[
6.187417984008789,
8.355422019958496,
6.30665922164917
],
[
6.653237819671631,
4.336361885070801,
2.063918113708496
],
[
6.339015960693359,
4.151226997375488,
6.442609786987305
],
[
1.8727660179138184,
2.0520589351654053,
8.440645217895508
],
[
2.2766621112823486,
2.2552781105041504,
4.2714128494262695
],
[
1.9656100273132324,
6.500321865081787,
0.11331800371408463
],
[
2.03873610496521,
6.347926139831543,
4.180760860443115
],
[
6.54470682144165,
2.043850898742676,
0.0415400005877018
],
[
6.286266803741455,
2.2012829780578613,
4.254458904266357
],
[
6.514068126678467,
6.387135982513428,
0.03843199834227562
],
[
6.606344223022461,
6.370176792144775,
4.294137954711914
]
] |
[
true,
true,
true
] |
Nb31
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 31
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_2_mp-8636_vacancies_Vac_0_300_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3149/MD_1060721547105265684003149.json
| null |
{"materials-project-id": "mp-8636", "temperature": 300, "hash": "10607215471052656840031490997059533313798759316669415955773353131623765729171456524186559826380778016818841435680244426285634101727807798970869489461544384", "id": "MD_1060721547105265684003149"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4936772995706331333775326
|
4936772995706331333775326986909212660314936885780647796133892483481745148099804297337085073885213707496787770518702058481190182954233087642723986000780757
| 2025-04-16T18:29:47
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -71.667259
|
[
[
-1.0043989419937134,
0.3218510150909424,
0.04021355137228966
],
[
0.9735216498374939,
0.2475951910018921,
0.10222829878330231
],
[
-0.5284343361854553,
0.467153936624527,
-0.3499053120613098
],
[
0.014130759984254837,
-0.2572626769542694,
-0.9850850105285645
],
[
-0.9295337796211243,
-0.10219748318195343,
-0.034198418259620667
],
[
-0.027840470895171165,
-0.6816757321357727,
-0.05781099945306778
],
[
0.5890586972236633,
0.09721305966377258,
0.8052722215652466
],
[
0.9126209020614624,
-0.09223394095897675,
0.4792533814907074
]
] |
[
[
-7.539780139923096,
-1.1935590505599976,
2.8106839656829834
],
[
-1.1935590505599976,
-7.228978157043457,
-0.732204020023346
],
[
2.8106839656829834,
-0.732204020023346,
-7.192025184631348
]
] | true
| null | null | null | null | null | 1.055473
| 0.94107
| null |
CO_1282473898843905990187154
|
12824738988439059901871549154882935530887281547652659089651749675823233237931149426938734811638567477335436808170648053196830008993223432177252277196299745
|
6696535442764500798910768900950141337810324173066751204095575910199592229228729909074992914264382183044260165278048507239944923745979741837741241601975189
|
[
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
7.513999938964844
]
] |
[
[
0.7875409722328186,
0.924930989742279,
0.9182559847831726
],
[
4.870188236236572,
5.378219127655029,
2.7570478916168213
],
[
5.258396148681641,
3.636207103729248,
0.912729024887085
],
[
0.7094740271568298,
2.6150760650634766,
3.0034310817718506
],
[
3.9448020458221436,
0.38839998841285706,
0.13307100534439087
],
[
2.285871982574463,
4.877813816070557,
1.9559600353240967
],
[
2.018754005432129,
3.273585081100464,
7.414333820343018
],
[
3.2449729442596436,
2.0257680416107178,
1.9791680574417114
]
] |
[
true,
true,
true
] |
Nb8
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_4_300_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1416/MD_4995392663424856792581416.json
| null |
{"temperature": 300, "hash": "4995392663424856792581416885650510717453405694077498837602718449852766111143680347548025541973786093951236257022374871909418380636065797941232512055580004", "id": "MD_4995392663424856792581416"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4939531980017257097808974
|
4939531980017257097808974128852053351116353926979064555458021522731822633055788573846716236643396889863678582854333890029397539100727952860101747633866997
| 2025-04-16T17:23:25
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -109.111809
|
[
[
-0.2082500457763672,
0.1507256031036377,
0.3118726909160614
],
[
-0.5456554889678955,
-0.3000873327255249,
-0.053672149777412415
],
[
0.09873625636100769,
0.10581222176551819,
0.42315778136253357
],
[
-0.04536784067749977,
-0.23757189512252808,
-0.7257998585700989
],
[
0.44315990805625916,
0.9960582256317139,
-0.08752711862325668
],
[
-0.08398836851119995,
-0.7994748950004578,
-0.24900458753108978
],
[
-0.0056020598858594894,
-0.4005039632320404,
-0.6558270454406738
],
[
-0.09289006888866425,
-0.9532321095466614,
0.4567013084888458
],
[
-0.06017880141735077,
0.26639482378959656,
0.27482151985168457
],
[
-0.1825987845659256,
0.9644249677658081,
0.10770498216152191
],
[
0.6826815009117126,
0.20749376714229584,
0.19764156639575958
]
] |
[
[
-6.27315092086792,
-1.5650039911270142,
6.896284103393555
],
[
-1.5650039911270142,
-2.4450490474700928,
-4.54327917098999
],
[
6.896284103393555,
-4.54327917098999,
-2.4359800815582275
]
] | true
| null | null | null | null | null | 1.093702
| 0.738322
| null |
CO_1145524613826330410107371
|
11455246138263304101073715409088979462079140975101785451038003906361282182592109654330605456190394783853977262206430441107645514869647010168963722617891357
|
13172794573935370178824618637225947042766963513075541989872946509803770568043352984786738224321629085091809268960272392377291044853198299233456991237799448
|
[
[
5.226203918457031,
0,
0
],
[
-1.4746259450912476,
6.583644866943359,
0
],
[
-2.2293169498443604,
-2.6504979133605957,
6.062460899353027
]
] |
[
[
-0.9340459704399109,
2.996783971786499,
2.630228042602539
],
[
4.497602939605713,
0.40666401386260986,
0.4715859889984131
],
[
2.33868408203125,
4.317062854766846,
0.9922749996185303
],
[
-0.15835000574588776,
3.07197904586792,
0.010835000313818455
],
[
1.7526060342788696,
1.5959700345993042,
1.4904160499572754
],
[
1.1168129444122314,
-0.8742510080337524,
2.0896339416503906
],
[
1.5598340034484863,
4.365981101989746,
3.8737471103668213
],
[
0.36118900775909424,
-0.8018350005149841,
4.799328804016113
],
[
-1.6732770204544067,
3.0102341175079346,
5.332801818847656
],
[
0.9972479939460754,
1.6371560096740723,
4.253815174102783
],
[
3.5604560375213623,
0.34862399101257324,
3.2131729125976562
]
] |
[
true,
true,
true
] |
Nb11
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 11
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_1_mp-109412_vacancies_Vac_0_300_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3981/MD_3257272650165998432773981.json
| null |
{"materials-project-id": "mp-109412", "temperature": 300, "hash": "3257272650165998432773981517702744160868018306458997447864343794054285606502142825263687759063922085927234866479494563622835524006878538827244473283889659", "id": "MD_3257272650165998432773981"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4930667760538485077187916
|
4930667760538485077187916036898250139088195349254197828295712951177908039117508419550140559787220736319956771855661286529493297509900522439082382635210779
| 2025-04-16T19:01:02
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -72.637352
|
[
[
-0.40230369567871094,
0.12979644536972046,
0.0797005221247673
],
[
-0.4055499732494354,
0.05561662092804909,
-0.1826397180557251
],
[
-0.37734130024909973,
0.01188965979963541,
-0.00025209999876096845
],
[
-0.5140381455421448,
-0.3110024631023407,
0.12947092950344086
],
[
0.3447806239128113,
0.16814252734184265,
-0.1167859211564064
],
[
0.5816764235496521,
-0.230425626039505,
0.01804560050368309
],
[
0.34865766763687134,
-0.178934246301651,
0.12041144073009491
],
[
0.42470213770866394,
0.3547063171863556,
-0.04799718037247658
]
] |
[
[
-26.307954788208008,
-1.1759190559387207,
-0.03258100152015686
],
[
-1.1759190559387207,
-21.787452697753906,
-0.00572500005364418
],
[
-0.03258100152015686,
-0.00572500005364418,
-19.51511573791504
]
] | true
| null | null | null | null | null | 0.625915
| 0.482853
| null |
CO_3715322536843417349810636
|
3715322536843417349810636346861827043830387289638244536375395921207883331328601987192687853813336121816753305922696783620942594462803680738291173586839772
|
7272077672835942564561044496499819331073743925869261316718479042140207523843579293468298101095173971714674687211813712502524770690145453639072372032771394
|
[
[
5.78000020980835,
1.7339999675750732,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
5.778724193572998,
1.7516659498214722,
5.755742073059082
],
[
0.0396369993686676,
5.744072914123535,
2.8885180950164795
],
[
5.733589172363281,
4.664670944213867,
0.023305999115109444
],
[
5.770206928253174,
4.641016006469727,
2.9071850776672363
],
[
2.9046709537506104,
5.7473249435424805,
5.766351222991943
],
[
2.92484188079834,
5.805497169494629,
2.8695380687713623
],
[
2.9051759243011475,
2.896738052368164,
0.002274000085890293
],
[
2.8431529998779297,
2.8510138988494873,
2.90708589553833
]
] |
[
true,
true,
true
] |
Nb8
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter1_3_sc_elastic_B222_dist03_6_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4930280035308869404335557
|
493028003530886940433555724389294467774657448313348113221888930144480801451589025327879737169203691111968762881086118361907222292390394125282077471344209
| 2025-04-16T16:34:13
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -150.11879
|
[
[
1.5592873096466064,
-0.26250699162483215,
-0.3023085296154022
],
[
-2.586876392364502,
0.4800422489643097,
0.5140747427940369
],
[
0.5338662266731262,
0.9877448678016663,
0.1108158677816391
],
[
0.40185070037841797,
0.9467934966087341,
-0.3402695655822754
],
[
-0.48936548829078674,
-1.0008870363235474,
0.4374580681324005
],
[
-0.898514986038208,
-3.0143797397613525,
0.3284471333026886
],
[
-1.4516565799713135,
0.5664920210838318,
0.5499945878982544
],
[
3.333599805831909,
1.9341065883636475,
-0.18051788210868835
],
[
2.0488712787628174,
-0.12578141689300537,
-0.28217917680740356
],
[
0.27112188935279846,
-0.5814272165298462,
-0.5010210275650024
],
[
0.026033319532871246,
0.8190470933914185,
-0.152570441365242
],
[
-1.3029056787490845,
1.500589370727539,
0.09015712887048721
],
[
-0.05333758890628815,
-0.8174923658370972,
-0.00001847000021371059
],
[
0.35042107105255127,
-0.585271418094635,
0.05933285877108574
],
[
-1.8093373775482178,
-0.4455054998397827,
-0.13838961720466614
],
[
0.06685636937618256,
-0.40189188718795776,
-0.19223256409168243
]
] |
[
[
-6.13444709777832,
0.417928010225296,
-1.3185529708862305
],
[
0.417928010225296,
-30.79256248474121,
0.3506520092487335
],
[
-1.3185529708862305,
0.3506520092487335,
-31.171180725097656
]
] | true
| null | null | null | null | null | 3.858269
| 1.619023
| null |
CO_1168336343672235003926096
|
11683363436722350039260966640007287907483785209852838209474206003138174250480387611069571567816896099712805259979294337632746408113705044494384594684909370
|
4557260124174564302561826252795930980292196898707776859281669357478406605882690092474362191658211258336336406476160950087837236666765086706026109424735992
|
[
[
2.607145071029663,
-6.4510111808776855,
0
],
[
2.607145071029663,
6.4510111808776855,
0
],
[
0,
0,
10.459885597229004
]
] |
[
[
1.5338139533996582,
0.9623569846153259,
1.1887680292129517
],
[
1.6756680011749268,
0.7201439738273621,
6.535021781921387
],
[
2.6683900356292725,
3.5946900844573975,
1.4129079580307007
],
[
2.835455894470215,
3.4903979301452637,
6.608213901519775
],
[
2.917846918106079,
-1.781680941581726,
1.2538230419158936
],
[
3.0006189346313477,
-1.5392520427703857,
6.44782018661499
],
[
4.260647773742676,
0.9246659874916077,
1.3262560367584229
],
[
4.030587196350098,
0.7247409820556641,
6.6174187660217285
],
[
1.370993971824646,
-0.8780699968338013,
3.8804359436035156
],
[
1.377223014831543,
-1.2604399919509888,
9.154389381408691
],
[
2.81707501411438,
1.600898027420044,
4.000935077667236
],
[
3.0194740295410156,
1.8037610054016113,
9.124361038208008
],
[
2.954663038253784,
-3.4929699897766113,
3.7942230701446533
],
[
2.971379041671753,
-3.416254997253418,
9.136247634887695
],
[
4.334661960601807,
-0.9390349984169006,
3.869694948196411
],
[
4.071386814117432,
-0.5139999985694885,
9.328572273254395
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_2_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4928797905085895941264328
|
4928797905085895941264328699828930177051339238287250716636148671637283770448026352513600541170170310890644818624814168774325537847778146459954368243039966
| 2025-04-16T17:13:47
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -143.313126
|
[
[
-1.3869760036468506,
-0.6371309757232666,
0.25387662649154663
],
[
-0.9584537148475647,
0.11654529720544815,
-2.2700281143188477
],
[
0.5636645555496216,
0.4876980483531952,
-1.2381795644760132
],
[
0.0835840106010437,
0.06034236028790474,
-1.97964346408844
],
[
0.12308850884437561,
0.07017478346824646,
0.5722249746322632
],
[
-0.283599317073822,
-1.0105315446853638,
-2.0264976024627686
],
[
1.1766612529754639,
0.8807867765426636,
-0.6006872057914734
],
[
1.555715799331665,
1.397657871246338,
-2.495992660522461
],
[
0.08226317167282104,
-0.7343921661376953,
2.0968027114868164
],
[
-0.30532532930374146,
0.36201953887939453,
-0.01952134072780609
],
[
0.05301129072904587,
0.21467125415802002,
2.2779011726379395
],
[
-1.9234240055084229,
0.33657845854759216,
-0.12582916021347046
],
[
-0.24884893000125885,
-0.4045041799545288,
2.1924636363983154
],
[
-0.0020991400815546513,
-0.8694484233856201,
1.0490915775299072
],
[
0.0010593000333756208,
0.052687689661979675,
2.5255932807922363
],
[
1.4695767164230347,
-0.3231066167354584,
-0.21142719686031342
]
] |
[
[
123.3323974609375,
5.508309841156006,
0.4470529854297638
],
[
5.508309841156006,
107.25092315673828,
-2.4344820976257324
],
[
0.4470529854297638,
-2.4344820976257324,
97.4037094116211
]
] | true
| null | null | null | null | null | 3.256329
| 1.859465
| null |
CO_2679518705505762829392428
|
267951870550576282939242851769277225333590676541187229818641004835453151683610050723701697518066497017065713952965715122833153996788920308569129692991057
|
9253672883641824396650778005795107392606186963359820645762596485234692967829521801823592768747960954088260746092092967267748021595359011397997904633341085
|
[
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] |
[
[
1.7113679647445679,
0.8903020024299622,
1.5776519775390625
],
[
1.6735260486602783,
0.8023390173912048,
6.505914211273193
],
[
2.8113040924072266,
3.349113941192627,
1.7009190320968628
],
[
2.8619840145111084,
3.2426340579986572,
6.546233177185059
],
[
2.868989944458008,
-1.541275978088379,
1.5851080417633057
],
[
2.915347099304199,
-1.527506947517395,
6.459403038024902
],
[
4.055568218231201,
0.9456130266189575,
1.6755410432815552
],
[
4.051554203033447,
0.8335170149803162,
6.536595821380615
],
[
1.6161060333251953,
-0.8755630254745483,
3.9315719604492188
],
[
1.6147470474243164,
-1.0216970443725586,
8.831869125366211
],
[
2.858001947402954,
1.4778900146484375,
3.9963009357452393
],
[
2.8702499866485596,
1.5576939582824707,
8.850760459899902
],
[
2.888084888458252,
-3.241128921508789,
3.9078938961029053
],
[
2.9692530632019043,
-3.2917659282684326,
8.757022857666016
],
[
4.101259231567383,
-0.8705909848213196,
3.9399020671844482
],
[
3.972543954849243,
-0.729623019695282,
8.876399993896484
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_5_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1004139490746315529690317
|
10041394907463155296903177468763414759148642297911924844624251709606624331367623679440504516858627708936185596179793895173897437059459436008411228199924385
| 2025-04-16T21:43:25
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -73.62117
|
[
[
0.03569452092051506,
-0.5564485788345337,
-0.14306870102882385
],
[
-0.10254564881324768,
-0.5419657230377197,
0.2971701920032501
],
[
0.41559767723083496,
-0.5415316224098206,
-0.3970402181148529
],
[
0.02434277907013893,
0.08896175771951675,
-0.15925925970077515
],
[
-1.7324920892715454,
0.25537383556365967,
1.0273321866989136
],
[
0.6956873536109924,
1.2079858779907227,
-0.03980422019958496
],
[
-0.19142812490463257,
-1.0099490880966187,
-1.783926248550415
],
[
0.8557283878326416,
1.0976784229278564,
1.1985713243484497
]
] |
[
[
-12.311553955078125,
-0.309594988822937,
0.6208099722862244
],
[
-0.309594988822937,
-12.214357376098633,
-0.7190229892730713
],
[
0.6208099722862244,
-0.7190229892730713,
-14.566428184509277
]
] | true
| null | null | null | null | null | 2.058892
| 1.187058
| null |
CO_1014912228601740573868371
|
10149122286017405738683713240088985718331336307794152128867211844869606206698372005561713524536287226421628596827868864689496335287108773868377852515240079
|
9003322180162147182887088152261789349210808513037436786551613529472485340057709270254847234768902053821771809495777015774163244124932341665123970281298702
|
[
[
6.034496784210205,
0,
0
],
[
-1.6608710289001465,
5.536235809326172,
0
],
[
0,
0,
5.78000020980835
]
] |
[
[
0.7475759983062744,
0.07615800201892853,
2.4809648990631104
],
[
2.9734809398651123,
0.46191900968551636,
5.041810035705566
],
[
3.617095947265625,
0.3127860128879547,
2.254020929336548
],
[
3.536518096923828,
3.182955026626587,
1.4225319623947144
],
[
3.749202013015747,
4.490581035614014,
4.372013092041016
],
[
1.856431007385254,
2.434725046157837,
3.480710029602051
],
[
4.985724925994873,
2.3272390365600586,
3.8557848930358887
],
[
5.60616397857666,
1.1078519821166992,
0.2121649980545044
]
] |
[
true,
true,
true
] |
Nb8
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_7_2750_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7143/MD_1070687034339762907547143.json
| null |
{"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1005071863406159855560798
|
10050718634061598555607987921249782799856385658049340766993108267616865647745150920264879044438565843068896714683226682788265902488445426240891237511810411
| 2025-04-16T17:08:59
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -143.002899
|
[
[
0.08583851903676987,
0.9123022556304932,
0.5961117148399353
],
[
0.46475470066070557,
0.6810236573219299,
0.42898762226104736
],
[
-0.24436956644058228,
-0.39400726556777954,
-1.2529336214065552
],
[
0.9228876829147339,
0.6890876293182373,
-3.4112489223480225
],
[
-2.7234535217285156,
-3.093451499938965,
3.500023603439331
],
[
1.4978127479553223,
-0.6972039937973022,
-1.0096887350082397
],
[
-0.012347400188446045,
-1.5216509103775024,
-0.23936837911605835
],
[
1.6891871690750122,
-0.6264178156852722,
-0.6522721648216248
],
[
0.7370985746383667,
1.9908273220062256,
-0.11149425059556961
],
[
2.249171018600464,
2.944605827331543,
0.8637019991874695
],
[
-1.0128439664840698,
0.26196712255477905,
0.33919671177864075
],
[
-0.754926860332489,
-1.2651554346084595,
-0.46599745750427246
],
[
-0.7198653221130371,
-0.13677707314491272,
-0.36914893984794617
],
[
-0.6035832762718201,
-0.47873976826667786,
1.134381651878357
],
[
-1.5754156112670898,
0.7337514758110046,
0.6490935683250427
]
] |
[
[
-9.400497436523438,
4.801770210266113,
1.535660982131958
],
[
4.801770210266113,
-8.23951244354248,
-2.200424909591675
],
[
1.535660982131958,
-2.200424909591675,
4.182373046875
]
] | true
| null | null | null | null | null | 5.407107
| 2.025412
| null |
CO_2921027961214122133057105
|
2921027961214122133057105799375853935687830102883664925853945631044932041124619043265439131826746151472429723383562799241495178076258584898854303142748641
|
13168377662987361200241580732250234198896351215085498860367028753631783946282405590464930067864028091723595043084715228660729456227279102674676812469067517
|
[
[
5.776946067810059,
0,
0
],
[
-2.8884730339050293,
5.002982139587402,
0
],
[
0,
0,
10.545649528503418
]
] |
[
[
-1.1247400045394897,
2.7308640480041504,
6.325407028198242
],
[
4.351860046386719,
0.34750598669052124,
2.7072129249572754
],
[
-0.42744699120521545,
0.7495080232620239,
8.453641891479492
],
[
1.6473309993743896,
1.7737599611282349,
2.1351380348205566
],
[
1.205165982246399,
0.9758970141410828,
4.243671894073486
],
[
0.8657280206680298,
3.8594069480895996,
0.5623270273208618
],
[
0.8920469880104065,
3.5001230239868164,
8.212017059326172
],
[
4.153824806213379,
0.10777600109577179,
5.768413066864014
],
[
3.5628159046173096,
2.882209062576294,
9.226093292236328
],
[
2.93913197517395,
2.593954086303711,
4.18738317489624
],
[
2.086846113204956,
0.8810809850692749,
6.941748142242432
],
[
-0.0877629965543747,
3.6373250484466553,
3.8860020637512207
],
[
-0.3818399906158447,
1.2831900119781494,
0.4341210126876831
],
[
-1.75027596950531,
3.8429739475250244,
1.3162829875946045
],
[
2.5276739597320557,
0.4542360007762909,
9.55517578125
]
] |
[
true,
true,
true
] |
Nb15
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_vacancies_Vac_0_2750_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7143/MD_1070687034339762907547143.json
| null |
{"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1005516756808463330485389
|
10055167568084633304853892709609486056010301918598669540005054571399040830457390842718437672052994361613010226472767348237298780011906967913104595083838090
| 2025-04-16T18:26:36
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -141.114441
|
[
[
4.361979961395264,
4.14708948135376,
4.467174053192139
],
[
4.378932476043701,
4.551945686340332,
-1.0842406749725342
],
[
4.688706398010254,
-1.2325775623321533,
4.338517665863037
],
[
3.689445734024048,
-1.5773582458496094,
-1.3776270151138306
],
[
-1.121703863143921,
4.638847827911377,
4.624121189117432
],
[
-1.4560188055038452,
3.6546826362609863,
-1.4411991834640503
],
[
-1.5696642398834229,
-1.5664458274841309,
3.7352421283721924
],
[
-1.4229704141616821,
-1.4992663860321045,
-1.5896379947662354
],
[
1.6974372863769531,
1.633996844291687,
1.5790445804595947
],
[
1.5862679481506348,
1.8590879440307617,
-3.762608289718628
],
[
1.54091215133667,
-3.7447729110717773,
1.352919101715088
],
[
0.9067156910896301,
-4.692119598388672,
-4.449862957000732
],
[
-3.856879234313965,
1.5723110437393188,
1.5431599617004395
],
[
-4.59632682800293,
1.2132484912872314,
-4.5353498458862305
],
[
-4.659707069396973,
-4.379356861114502,
1.1788148880004883
],
[
-4.167177200317383,
-4.579337120056152,
-4.578406810760498
]
] |
[
[
120.54975128173828,
-0.9460790157318115,
-0.8945500254631042
],
[
-0.9460790157318115,
121.32232666015625,
-0.8094990253448486
],
[
-0.8945500254631042,
-0.8094990253448486,
120.60425567626953
]
] | true
| null | null | null | null | null | 7.700487
| 5.360991
| null |
CO_1195482765103062891322025
|
11954827651030628913220253328535685446418673466491772666570525524164308074064072679328253906020123315897672946912523117978622922572338023287263979480586662
|
4655958527241502538638779739679097963080618370742185702513006166399555254732813496172096675144849105649588797005104020763862188026843941917064552487263597
|
[
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.043345928192139
]
] |
[
[
0.11956000328063965,
0.12376199662685394,
0.11312200129032135
],
[
0.0884850025177002,
0.0715240016579628,
3.2919180393218994
],
[
0.0674939975142479,
3.305572986602783,
0.08226999640464783
],
[
0.0515579991042614,
3.2999770641326904,
3.2995150089263916
],
[
3.2949559688568115,
0.07484500110149384,
0.07730100303888321
],
[
3.302872896194458,
0.06497900187969208,
3.2865428924560547
],
[
3.2951860427856445,
3.2964839935302734,
0.05518899857997894
],
[
3.2838380336761475,
3.288702964782715,
3.3009610176086426
],
[
1.6753649711608887,
1.6827789545059204,
1.6822370290756226
],
[
1.6803890466690063,
1.667477011680603,
4.926770210266113
],
[
1.685824990272522,
4.920007228851318,
1.691552996635437
],
[
1.6961369514465332,
4.906606197357178,
4.901134014129639
],
[
4.930395126342773,
1.6803630590438843,
1.6808600425720215
],
[
4.907846927642822,
1.6874020099639893,
4.900329113006592
],
[
4.909751892089844,
4.8978190422058105,
1.6869399547576904
],
[
4.856578826904297,
4.8779401779174805,
4.869598865509033
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T688_0_mp-75_elastic_B222_dist03_11_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1271/MD_3761566368194453841201271.json
| null |
{"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1004498924349887515462125
|
10044989243498875154621256643282738700045160594908818606885460669114340709687518339704134564024938530666981367843246165248508091051560797307357341518979297
| 2025-04-17T17:35:57
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -161.70192
|
[
[
-0.1289883553981781,
-0.1747717708349228,
0.4214964807033539
],
[
-0.022907119244337082,
-0.6408578157424927,
0.22111263871192932
],
[
0.5283002853393555,
0.12702444195747375,
0.35729050636291504
],
[
-0.08002296090126038,
0.6035811305046082,
-0.1459101140499115
],
[
-0.07008463889360428,
-0.25878575444221497,
-0.37359222769737244
],
[
-0.3453364372253418,
0.3386691212654114,
-1.440871000289917
],
[
0.5032605528831482,
0.0259795393794775,
0.44022810459136963
],
[
-0.9524334669113159,
-0.08090855926275253,
-0.5586467385292053
],
[
0.09608841687440872,
0.29110950231552124,
-0.6242085695266724
],
[
-0.26266300678253174,
1.0726772546768188,
0.4926338791847229
],
[
0.036314211785793304,
-0.47635388374328613,
-0.3649667799472809
],
[
0.10116738080978394,
-0.9103046655654907,
0.10688015073537827
],
[
0.24993136525154114,
0.28075090050697327,
0.14560605585575104
],
[
-0.20880262553691864,
0.33300918340682983,
1.034668207168579
],
[
0.3200860619544983,
0.10955990850925446,
-0.872249186038971
],
[
0.2360934019088745,
-0.6405672430992126,
1.1604338884353638
]
] |
[
[
10.46010684967041,
-12.110687255859375,
0.06578399986028671
],
[
-12.110687255859375,
-10.063823699951172,
-0.06642500311136246
],
[
0.06578399986028671,
-0.06642500311136246,
2.2352449893951416
]
] | true
| null | null | null | null | null | 1.519889
| 0.837796
| null |
CO_4921181558700686699216256
|
4921181558700686699216256517049191013885516998445827919182472763557443934892363726962231560348316850858455523134278247830137811518692865355771114493026148
|
4193542731079797687496691925351168905630407570364585237022343563993956514276989127117309765581058377533136966341226810704212676624260019459682886308018255
|
[
[
6.933448791503906,
0,
0
],
[
-1.9082889556884766,
6.360962867736816,
0
],
[
0,
0,
6.641039848327637
]
] |
[
[
0.12278299778699875,
5.905821800231934,
6.607112884521484
],
[
0.17231500148773193,
5.931107044219971,
3.258105993270874
],
[
1.0273489952087402,
2.6921989917755127,
6.5963850021362305
],
[
1.1284769773483276,
2.6452829837799072,
3.2879788875579834
],
[
5.046775817871094,
1.1434669494628906,
0.07965300232172012
],
[
5.067346096038818,
1.0948289632797241,
3.4682140350341797
],
[
3.9925711154937744,
4.273138046264648,
6.574359893798828
],
[
4.192647933959961,
4.3045477867126465,
3.381103992462158
],
[
3.063076972961426,
1.8853329420089722,
1.7343850135803223
],
[
3.073225975036621,
1.801772952079773,
4.987905979156494
],
[
2.135425090789795,
5.129335880279541,
1.6969579458236694
],
[
2.1019771099090576,
5.187456130981445,
4.9851861000061035
],
[
-0.9171680212020874,
3.474971055984497,
1.5971100330352783
],
[
-0.8160650134086609,
3.481278896331787,
4.878424167633057
],
[
0.028483999893069267,
0.28745999932289124,
1.7344520092010498
],
[
0.09565000236034393,
0.3775019943714142,
4.902013778686523
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_7_300_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7801/MD_6181352226882142026027801.json
| null |
{"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1005832989158257456992407
|
10058329891582574569924078327618756815539997462332989448779294978710384052574714209314386808371566199781818487502392249477267127823258025956493856231807600
| 2025-04-16T16:33:01
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -142.982224
|
[
[
-0.5164377689361572,
-0.7432913184165955,
1.320831060409546
],
[
-0.5177503228187561,
0.3553929626941681,
-2.003354549407959
],
[
0.9090984463691711,
0.21540726721286774,
-0.3439409136772156
],
[
0.218130961060524,
-0.5467793941497803,
-1.7301942110061646
],
[
-0.21176014840602875,
0.4719749093055725,
1.9486374855041504
],
[
-0.4584615230560303,
-0.9458524584770203,
-1.8961942195892334
],
[
0.3572039008140564,
1.0746026039123535,
0.6741987466812134
],
[
1.1139026880264282,
1.6474298238754272,
-2.338890314102173
],
[
1.260899305343628,
-0.7811414003372192,
1.8880512714385986
],
[
0.3744968771934509,
0.6436058878898621,
-1.099006175994873
],
[
0.2289259135723114,
-0.43827134370803833,
2.0694077014923096
],
[
-2.2413623332977295,
-0.1507454216480255,
-1.3498642444610596
],
[
-0.42892125248908997,
0.30028364062309265,
2.0490427017211914
],
[
0.280310720205307,
-0.755155622959137,
-0.11483678966760635
],
[
-1.1485320329666138,
0.1207461804151535,
2.3968706130981445
],
[
0.7803787589073181,
-0.46816110610961914,
-1.4705355167388916
]
] |
[
[
126.59266662597656,
4.9596991539001465,
0.45010900497436523
],
[
4.9596991539001465,
105.93545532226562,
-1.722267985343933
],
[
0.45010900497436523,
-1.722267985343933,
97.29600524902344
]
] | true
| null | null | null | null | null | 3.070051
| 1.930711
| null |
CO_8117375365065188172203709
|
8117375365065188172203709350866464893522238209112437128913630096124078058454787367573438130451772435860826792608782108985054083954534119922017462334305144
|
5625421642407022811783209094646796132094641292519519450543627369158299362670234806190225984201679211647481413035150841247663595984699147889574421277216225
|
[
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] |
[
[
1.687095046043396,
0.8925250172615051,
1.54270601272583
],
[
1.6594280004501343,
0.7987939715385437,
6.515974998474121
],
[
2.8048629760742188,
3.350620985031128,
1.6692819595336914
],
[
2.8596689701080322,
3.2565670013427734,
6.553695201873779
],
[
2.872657060623169,
-1.5566329956054688,
1.545356035232544
],
[
2.917759895324707,
-1.5293049812316895,
6.4708170890808105
],
[
4.078710079193115,
0.9317049980163574,
1.6357959508895874
],
[
4.062594890594482,
0.8208900094032288,
6.548066139221191
],
[
1.5856510400772095,
-0.8687919974327087,
3.9225571155548096
],
[
1.5927029848098755,
-1.0200120210647583,
8.86795711517334
],
[
2.8555259704589844,
1.4952960014343262,
3.984391927719116
],
[
2.885638952255249,
1.5708609819412231,
8.886923789978027
],
[
2.8912250995635986,
-3.2546639442443848,
3.8974990844726562
],
[
2.959963083267212,
-3.290256977081299,
8.795040130615234
],
[
4.13162899017334,
-0.8703050017356873,
3.9272799491882324
],
[
3.9947729110717773,
-0.7273399829864502,
8.915746688842773
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_11_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1005939577632448185595286
|
10059395776324481855952862220841058431741383221729239171783514514260180763873333503273370173427340371551051910610635400392502220813076587510572087204542262
| 2025-04-16T19:57:46
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -142.692093
|
[
[
-0.021832449361681938,
-0.7846589088439941,
1.8947309255599976
],
[
-0.2692376971244812,
0.46697258949279785,
-1.8544745445251465
],
[
1.0641413927078247,
0.07715363800525665,
0.1943775862455368
],
[
0.2761099934577942,
-0.8532969951629639,
-1.5857501029968262
],
[
-0.3641226887702942,
0.7077882289886475,
2.6540722846984863
],
[
-0.5339006185531616,
-0.883090078830719,
-1.7889559268951416
],
[
-0.10917575657367706,
1.1783734560012817,
1.3980945348739624
],
[
0.8595490455627441,
1.7571892738342285,
-2.2264225482940674
],
[
1.8550670146942139,
-0.7964401841163635,
1.7599070072174072
],
[
0.7462941408157349,
0.7617672085762024,
-1.6922080516815186
],
[
0.3050832152366638,
-0.7658020257949829,
1.9289323091506958
],
[
-2.362470865249634,
-0.4212406873703003,
-1.9885731935501099
],
[
-0.5035040974617004,
0.6495037078857422,
1.9546993970870972
],
[
0.418819397687912,
-0.6956446170806885,
-0.7920032739639282
],
[
-1.7403507232666016,
0.15386204421520233,
2.29719614982605
],
[
0.37956738471984863,
-0.5524783730506897,
-2.153538465499878
]
] |
[
[
128.564453125,
4.700387954711914,
0.43065500259399414
],
[
4.700387954711914,
105.69255065917969,
-1.2806459665298462
],
[
0.43065500259399414,
-1.2806459665298462,
97.42584991455078
]
] | true
| null | null | null | null | null | 3.11659
| 2.175556
| null |
CO_9322840676140656126269143
|
9322840676140656126269143348369100470516568734636326889129689497980033782656138497365221897950422585759345422057327504033742658329240390288122425728920652
|
10769314217797426377938728442697676847897588925209044406345910945612806175490899381721472065090056745548835812521459095441853965644645954562912247729951168
|
[
[
2.607145071029663,
-4.515707969665527,
0
],
[
2.607145071029663,
4.515707969665527,
0
],
[
0,
0,
9.518495559692383
]
] |
[
[
1.6739870309829712,
0.8932080268859863,
1.525202989578247
],
[
1.6516870260238647,
0.7971370220184326,
6.519908905029297
],
[
2.8020501136779785,
3.3515748977661133,
1.6524300575256348
],
[
2.8585898876190186,
3.263556957244873,
6.556427001953125
],
[
2.8744659423828125,
-1.5643919706344604,
1.5257209539413452
],
[
2.9187469482421875,
-1.5308729410171509,
6.475526809692383
],
[
4.091128826141357,
0.925117015838623,
1.615339994430542
],
[
4.06912899017334,
0.8153349757194519,
6.5525288581848145
],
[
1.5704389810562134,
-0.865746021270752,
3.919084072113037
],
[
1.5813629627227783,
-1.0187560319900513,
8.886199951171875
],
[
2.8543589115142822,
1.5041760206222534,
3.979541063308716
],
[
2.8922479152679443,
1.5776890516281128,
8.905061721801758
],
[
2.8926000595092773,
-3.261604070663452,
3.893425941467285
],
[
2.955265998840332,
-3.28996205329895,
8.814949035644531
],
[
4.1468658447265625,
-0.8700900077819824,
3.922257900238037
],
[
4.006961822509766,
-0.7264230251312256,
8.935480117797852
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T2750_4_InngSFTjbQPoKX5ZtDChEkeeKVzo_elastic_B222_dist03_11_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1006229089715965821136184
|
10062290897159658211361844226859927311914514238331779959410407488007756148612760623646325820819359113687175013489254519024539929740707219500244962051274293
| 2025-04-16T17:11:08
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -68.944199
|
[
[
0.18252500891685486,
0.641502857208252,
0.2065785676240921
],
[
0.9164856672286987,
-1.1213246583938599,
-0.6307973265647888
],
[
1.2787117958068848,
-2.5849783420562744,
-0.7104895114898682
],
[
0.5014222860336304,
-0.07838437706232071,
-0.048721060156822205
],
[
-1.1444898843765259,
1.8986694812774658,
-2.512605667114258
],
[
-0.18396258354187012,
0.9581679701805115,
1.184018611907959
],
[
-0.5288001894950867,
-1.2728767395019531,
0.7098243832588196
],
[
-1.0214202404022217,
1.5591583251953125,
1.8025318384170532
]
] |
[
[
-6.598825931549072,
-0.18431499600410461,
2.622307062149048
],
[
-0.18431499600410461,
-3.858778953552246,
-1.9143060445785522
],
[
2.622307062149048,
-1.9143060445785522,
-2.2708098888397217
]
] | true
| null | null | null | null | null | 3.350819
| 1.848282
| null |
CO_9152716703308895476605396
|
9152716703308895476605396527452798673457211894231919957321771384007859370180587089478982246274708972653530636687991161101429913866746638191874511773509434
|
9911962382131380372273581326047001864360471275832433764824443568112847261286351572859892140292159902355736932545731866261936914490321980583914643687010890
|
[
[
5.78000020980835,
0,
0
],
[
0,
5.78000020980835,
0
],
[
0,
0,
7.513999938964844
]
] |
[
[
0.7251380085945129,
1.5921469926834106,
0.1223749965429306
],
[
3.7145440578460693,
4.336305141448975,
3.285712957382202
],
[
5.126112937927246,
5.089809894561768,
1.0254149436950684
],
[
1.0921180248260498,
2.815912961959839,
2.397394895553589
],
[
2.8800621032714844,
5.2437357902526855,
7.390634059906006
],
[
1.762436032295227,
5.549026012420654,
2.065131902694702
],
[
3.3403520584106445,
2.9815359115600586,
0.5941219925880432
],
[
4.479238033294678,
1.2915270328521729,
2.1932120323181152
]
] |
[
true,
true,
true
] |
Nb8
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_3_sc_elastic_B222_dist03_4_2750_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7143/MD_1070687034339762907547143.json
| null |
{"temperature": 2750, "hash": "10706870343397629075471437546047092583544405947459194108232505130019864441623749368449980216180102661911942402535553047501983238378316144710263283335287582", "id": "MD_1070687034339762907547143"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4942135975857051197982697
|
494213597585705119798269778455609323939482567614980122339619129489643901117481974327028584165665192566846515432048814948495533678966852892753048865705181
| 2025-04-16T18:33:37
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -293.11853
|
[
[
-1.9757403135299683,
-2.416257381439209,
2.702288866043091
],
[
-0.11561813950538635,
1.1103953123092651,
-1.222485899925232
],
[
0.9623817801475525,
-0.2434682548046112,
-2.9290878772735596
],
[
0.03049474023282528,
0.23163802921772003,
0.9685943126678467
],
[
1.2932668924331665,
0.5636444091796875,
1.0828160047531128
],
[
-0.47423163056373596,
0.1590900719165802,
-0.16101597249507904
],
[
0.7073370218276978,
-1.2305517196655273,
-0.11732625216245651
],
[
-0.15063998103141785,
-0.9564566016197205,
-2.7210500240325928
],
[
2.017138957977295,
-1.832263469696045,
0.23882782459259033
],
[
-2.008906126022339,
0.5288872718811035,
2.0468966960906982
],
[
0.619995653629303,
0.6607653498649597,
-0.707413911819458
],
[
-0.1312078833580017,
0.22462975978851318,
1.0332131385803223
],
[
-1.199712872505188,
-0.37193864583969116,
-0.13717491924762726
],
[
-1.8013211488723755,
0.571685254573822,
-0.19208405911922455
],
[
-0.6991062164306641,
3.1165847778320312,
-1.8504801988601685
],
[
-1.637568473815918,
-0.9498509168624878,
0.15411773324012756
],
[
1.2216624021530151,
1.1904808282852173,
0.9578425884246826
],
[
-0.050780169665813446,
2.017408847808838,
-0.05485498905181885
],
[
-0.25666674971580505,
-0.2187291979789734,
0.09840460121631622
],
[
-0.3422895669937134,
0.406027227640152,
-1.0439413785934448
],
[
-0.05480543151497841,
-1.042382836341858,
0.08341261744499207
],
[
1.6833834648132324,
-0.4480498433113098,
-0.6540916562080383
],
[
-1.2353569269180298,
-0.31661051511764526,
0.8041144013404846
],
[
0.047807108610868454,
1.1293522119522095,
-0.8786406517028809
],
[
1.9130147695541382,
-1.459779977798462,
2.515664577484131
],
[
-0.35146278142929077,
1.4149794578552246,
-0.024678850546479225
],
[
-0.36646729707717896,
-0.4091028869152069,
1.7737064361572266
],
[
0.17166602611541748,
0.15867170691490173,
-0.025670450180768967
],
[
0.9657492637634277,
-1.3485052585601807,
0.7314256429672241
],
[
0.9430612921714783,
0.6057174205780029,
-0.7131848931312561
],
[
0.4421904981136322,
-0.6736664175987244,
0.13682329654693604
],
[
-0.16700449585914612,
-0.17180179059505463,
-1.8949071168899536
]
] |
[
[
-21.656476974487305,
-3.334861993789673,
-3.962435007095337
],
[
-3.334861993789673,
-19.316118240356445,
-9.303027153015137
],
[
-3.9624340534210205,
-9.303027153015137,
-11.947900772094727
]
] | true
| null | null | null | null | null | 4.128464
| 1.792344
| null |
CO_7123767633639321817853870
|
7123767633639321817853870516268717847896834580000681679510285811325045701709060922375002668214698481875617427671992592935932286198848838656751050571952856
|
13145996617694471942014389892727767275248993913941356651361512118960593667154585909482325964290715988958646761568037838897959536295924916417188345070017773
|
[
[
8.462052345275879,
0,
0
],
[
0,
11.000667572021484,
0
],
[
0,
0,
8.462052345275879
]
] |
[
[
0.4237709939479828,
10.113839149475098,
0.14777100086212158
],
[
2.663909912109375,
7.179067134857178,
6.69851016998291
],
[
0.8402479887008667,
2.7223739624023438,
5.858881950378418
],
[
3.8348190784454346,
0.0026950000319629908,
3.78924298286438
],
[
7.929933071136475,
1.9508049488067627,
1.066133975982666
],
[
1.370790958404541,
10.19430160522461,
5.481204032897949
],
[
8.082412719726562,
9.208935737609863,
2.906913995742798
],
[
1.3388789892196655,
5.595398902893066,
3.0814459323883057
],
[
2.9691429138183594,
9.939104080200195,
7.3821539878845215
],
[
0.347461998462677,
5.852573871612549,
5.156292915344238
],
[
3.521665096282959,
1.6613459587097168,
6.363414764404297
],
[
7.0144500732421875,
0.6134219765663147,
4.827901840209961
],
[
5.537012100219727,
3.3659300804138184,
5.016836166381836
],
[
7.444775104522705,
3.656132936477661,
7.271905899047852
],
[
1.0857969522476196,
0.9398300051689148,
7.61289119720459
],
[
6.090540885925293,
1.5616329908370972,
7.646024227142334
],
[
3.0582680702209473,
0.6997290253639221,
0.9547579884529114
],
[
1.0596699714660645,
4.978858947753906,
7.8310370445251465
],
[
4.870904922485352,
4.62923002243042,
7.591174125671387
],
[
6.276734828948975,
0.39155900478363037,
2.4123289585113525
],
[
2.946837902069092,
2.9151339530944824,
3.354901075363159
],
[
2.6964309215545654,
4.788610935211182,
5.564813137054443
],
[
7.547572135925293,
5.264877796173096,
1.1824100017547607
],
[
2.85589599609375,
9.104326248168945,
1.7330859899520874
],
[
3.7361528873443604,
5.587194919586182,
2.562532901763916
],
[
1.0887140035629272,
0.29903799295425415,
3.0480499267578125
],
[
2.073715925216675,
8.2257661819458,
3.80649995803833
],
[
0.7711570262908936,
7.5141167640686035,
0.4000220000743866
],
[
2.6091630458831787,
3.4625179767608643,
0.49358099699020386
],
[
7.52219295501709,
2.9881460666656494,
3.5585179328918457
],
[
5.333180904388428,
3.4113259315490723,
1.5687719583511353
],
[
3.52652907371521,
6.729493141174316,
0.5607550144195557
]
] |
[
true,
true,
true
] |
Nb32
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_2_2750_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2610/MD_9695700431225358294162610.json
| null |
{"materials-project-id": "mp-8636", "temperature": 2750, "hash": "9695700431225358294162610531726619815693770691002625532263050341003019413129442352998265800709286124634565530491049532059586090564251161341278648107844460", "id": "MD_9695700431225358294162610"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4962850972424225446862971
|
4962850972424225446862971387312699378595001955568645825853098758325858438405387852743580292465464419364841751290770985754316738646735187069292108688533558
| 2025-04-16T17:59:02
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| 225.601868
|
[
[
0.0000013400000398178236,
217.23194885253906,
3.199999980552093e-7
],
[
-0.0000014800000371906208,
217.23194885253906,
0.000003220000053261174
],
[
-5.6999999742402e-7,
-219.41110229492188,
-7.200000027296483e-7
],
[
0.000003370000058566802,
-219.41110229492188,
-0.0000013300000318849925
],
[
7.699999855503847e-7,
217.23193359375,
0.000005450000116979936
],
[
6.600000119760807e-7,
217.23193359375,
-0.000002660000063769985
],
[
9.99999993922529e-9,
-219.4110870361328,
-0.0000013799999578623101
],
[
-0.0000036199999158270657,
-219.4110870361328,
0.0000061800001276424155
],
[
-0.0000029099999210302485,
219.4111785888672,
-0.0000011099999710495467
],
[
-2.0000000233721948e-7,
219.4112091064453,
-0.0000033900000744324643
],
[
0.0000027599999157246202,
-217.2312774658203,
-0.000002190000031987438
],
[
0.0000013000000080864993,
-217.23130798339844,
-8.900000239009387e-7
],
[
0.0000028300000849412754,
219.41116333007812,
0.000001150000002780871
],
[
-9.09999982923182e-7,
219.4111785888672,
0.0000016000000186977559
],
[
-0.000003260000084992498,
-217.23123168945312,
-5.900000132896821e-7
],
[
0.0000025100000584643567,
-217.23126220703125,
-0.0000023099998998077353
]
] |
[
[
150.93223571777344,
-0.000004999999873689376,
-0.000007000000096013537
],
[
-0.000004999999873689376,
2389.619140625,
0.000014999999621068127
],
[
-0.000007000000096013537,
0.000014999999621068127,
150.9322052001953
]
] | true
| null | null | null | null | null | 219.411209
| 218.321372
| null |
CO_7351474746283419493318138
|
735147474628341949331813857120806098547053973920389617994723146043907833274638065637849996593636058245926595554250546069796185918275007269914337608251365
|
9450063800293401636897888888857213919106934882930807111301834882803410064000738610277106166741045645564343251957098002954727836970108066145872362300714448
|
[
[
6.641039848327637,
0,
0
],
[
0,
4.648727893829346,
0
],
[
0,
0,
6.641039848327637
]
] |
[
[
0,
0,
0
],
[
0,
0,
3.3205199241638184
],
[
0,
3.3205199241638184,
0
],
[
0,
3.3205199241638184,
3.3205199241638184
],
[
3.3205199241638184,
0,
0
],
[
3.3205199241638184,
0,
3.3205199241638184
],
[
3.3205199241638184,
3.3205199241638184,
0
],
[
3.3205199241638184,
3.3205199241638184,
3.3205199241638184
],
[
1.6602599620819092,
1.6602599620819092,
1.6602599620819092
],
[
1.6602599620819092,
1.6602599620819092,
4.980780124664307
],
[
1.6602599620819092,
0.33205199241638184,
1.6602599620819092
],
[
1.6602599620819092,
0.33205199241638184,
4.980780124664307
],
[
4.980780124664307,
1.6602599620819092,
1.6602599620819092
],
[
4.980780124664307,
1.6602599620819092,
4.980780124664307
],
[
4.980780124664307,
0.33205199241638184,
1.6602599620819092
],
[
4.980780124664307,
0.33205199241638184,
4.980780124664307
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_3_7",
"Nb_iter_al_Nb_iter2_0_mp-75_elastic_B222_dist03_3_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1271/MD_3761566368194453841201271.json
| null |
{"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4959116518538470695112911
|
4959116518538470695112911489023803254949313010487553354196596283650217294016728663243696805870790403099603389811122039278928899843300635036498730984226292
| 2025-04-16T18:56:42
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -145.433014
|
[
[
-0.8456366658210754,
-2.4852545261383057,
-0.5462249517440796
],
[
-0.3720032870769501,
0.6959220170974731,
0.0492415614426136
],
[
-0.5526372790336609,
0.5265911817550659,
-0.5281882882118225
],
[
1.918905258178711,
0.6480759978294373,
-4.214034557342529
],
[
-0.06934472173452377,
0.39799973368644714,
0.8074252009391785
],
[
0.5073471665382385,
0.6216429471969604,
0.06942732632160187
],
[
-0.32279667258262634,
0.9761676788330078,
0.18073424696922302
],
[
1.691246509552002,
-0.9825539588928223,
1.7186211347579956
],
[
0.9099733233451843,
2.916217803955078,
1.5038541555404663
],
[
-0.045841190963983536,
-1.3997106552124023,
0.18807730078697205
],
[
0.028392089530825615,
0.8484072685241699,
-1.6096919775009155
],
[
-2.974456787109375,
-3.747523069381714,
1.8139538764953613
],
[
-0.43324777483940125,
0.08022140711545944,
0.07662992924451828
],
[
-1.4587653875350952,
1.3003520965576172,
0.5674476027488708
],
[
1.0789936780929565,
0.07871291041374207,
-0.11135894060134888
],
[
0.9396542906761169,
-0.47545117139816284,
0.0337686613202095
]
] |
[
[
-18.226226806640625,
3.2482481002807617,
-3.1609249114990234
],
[
3.2482481002807617,
-7.425302028656006,
1.9447540044784546
],
[
-3.1609249114990234,
1.9447540044784546,
-11.036622047424316
]
] | true
| null | null | null | null | null | 5.116811
| 1.925608
| null |
CO_1006417106489379588784405
|
10064171064893795887844051721514042588184276319395876440891007006404354496547393241115254691797062429517200430270248842804353632048420140545975268590301667
|
1747058555946125761228964938412565362924606336033995957498137345061357115091585448651843245963148650140266803256576713405123940565653311329000945526371094
|
[
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
8.633352279663086
]
] |
[
[
0.1628189980983734,
1.378970980644226,
0.8315070271492004
],
[
6.4888482093811035,
5.616680145263672,
2.544482946395874
],
[
2.38417911529541,
5.924663066864014,
4.819528102874756
],
[
2.3524670600891113,
2.368741035461426,
0.9697840213775635
],
[
3.6836109161376953,
1.6153769493103027,
5.005086898803711
],
[
5.452816009521484,
6.11428689956665,
5.318100929260254
],
[
4.470274925231934,
0.4975149929523468,
7.817275047302246
],
[
3.5521199703216553,
0.9299039840698242,
2.544708013534546
],
[
1.7360930442810059,
3.3247530460357666,
3.119576930999756
],
[
2.992825984954834,
5.074154853820801,
7.311551094055176
],
[
2.750725030899048,
5.212616920471191,
1.4829009771347046
],
[
0.16157600283622742,
1.9179919958114624,
3.6405630111694336
],
[
1.2898240089416504,
0.4959549903869629,
7.050924777984619
],
[
5.285617828369141,
3.159137010574341,
1.4254319667816162
],
[
6.161476135253906,
5.193274974822998,
8.304945945739746
],
[
4.203060150146484,
4.304300785064697,
3.5599169731140137
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_4_2750_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5286/MD_1915011399110089493025286.json
| null |
{"materials-project-id": "mp-75", "temperature": 2750, "hash": "1915011399110089493025286222518012520045768105454188617260702570765856016908862441261551850173977611577745504777273832507778367521111236024752794061878920", "id": "MD_1915011399110089493025286"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4963777034235089748121402
|
4963777034235089748121402575381786382051453050115277390877220243119445377526043709759882311259756267949259795954064032060314882111156784240088389540754262
| 2025-04-17T18:06:06
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -161.609207
|
[
[
-0.2821156978607178,
0.013495519757270813,
-0.8745454549789429
],
[
-0.003579840064048767,
-0.16898788511753082,
-0.4275069534778595
],
[
0.7516688108444214,
0.00994550995528698,
-0.8796682953834534
],
[
-0.417896032333374,
-0.6797258257865906,
0.3429981768131256
],
[
-0.8867983222007751,
-0.44377651810646057,
-0.26240620017051697
],
[
0.19244998693466187,
0.5952973365783691,
0.13240620493888855
],
[
0.05738864094018936,
-0.8294739127159119,
-0.18186776340007782
],
[
-0.5881969332695007,
-0.08832574635744095,
0.4717191755771637
],
[
-0.44652122259140015,
0.45121216773986816,
0.6752609610557556
],
[
0.5550490021705627,
1.0123775005340576,
0.15223285555839539
],
[
-0.4125196039676666,
0.4925771951675415,
0.548580527305603
],
[
0.4506829082965851,
-0.8609892129898071,
-0.8773420453071594
],
[
0.7540114521980286,
-0.10664606839418411,
0.7072673439979553
],
[
-0.4694139361381531,
1.2196900844573975,
-0.2821432948112488
],
[
0.17571605741977692,
-0.0559152215719223,
1.2794694900512695
],
[
0.5702175498008728,
-0.5608550310134888,
-0.5243810415267944
]
] |
[
[
-1.884363055229187,
-0.4402190148830414,
-15.534509658813477
],
[
-0.4402190148830414,
2.6483120918273926,
0.06592299789190292
],
[
-15.534509658813477,
0.06592299789190292,
2.011151075363159
]
] | true
| null | null | null | null | null | 1.337011
| 0.971918
| null |
CO_1191037407996648133407745
|
11910374079966481334077459949597627229980481196153040347824451284698407157562191157754688145629594797449901436003543027903021414362450132848734255309121379
|
6936210686573595724856882992236345387856094883140916515761520695342137047366813325005137935494406493726143484693311227249603423603548500605966344642082340
|
[
[
6.641039848327637,
0,
0
],
[
0,
6.641039848327637,
0
],
[
-1.992311954498291,
0,
6.641039848327637
]
] |
[
[
1.545403003692627,
0.033018000423908234,
0.1421869993209839
],
[
2.1703810691833496,
6.633398056030273,
3.3448469638824463
],
[
1.4339599609375,
3.2619199752807617,
0.03837500140070915
],
[
2.165355920791626,
3.3945701122283936,
3.2980709075927734
],
[
4.886476039886475,
0.06275700032711029,
0.03971799835562706
],
[
5.475460052490234,
6.540743827819824,
3.2890310287475586
],
[
2.808069944381714,
3.38930606842041,
6.578743934631348
],
[
5.522151947021484,
3.333256959915161,
3.298068046569824
],
[
3.540431022644043,
1.6529630422592163,
1.6268219947814941
],
[
4.111279010772705,
1.5857820510864258,
4.904828071594238
],
[
3.5209779739379883,
4.931486129760742,
1.6369199752807617
],
[
4.13292121887207,
5.074184894561768,
5.0621209144592285
],
[
0.07204599678516388,
1.689046025276184,
1.6175609827041626
],
[
0.886572003364563,
1.5459949970245361,
5.012518882751465
],
[
0.13442599773406982,
4.970975875854492,
1.5387049913406372
],
[
0.7608510255813599,
5.0289130210876465,
5.058753967285156
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_11_300_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7801/MD_6181352226882142026027801.json
| null |
{"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4968269199729122253386705
|
496826919972912225338670539510823627603285686669017713417893096886351037978802658620050687644676753571510745395290383145701238718101096720224166537598352
| 2025-04-16T18:29:07
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -316.99231
|
[
[
0.23923949897289276,
-0.3514178991317749,
0.5583208799362183
],
[
-0.3697015345096588,
0.17379538714885712,
0.0710911974310875
],
[
-0.405283123254776,
0.10077313333749771,
-0.3630374073982239
],
[
0.6127669215202332,
-0.18017804622650146,
0.2425304502248764
],
[
0.37611836194992065,
0.3454357385635376,
0.17100659012794495
],
[
-1.256475806236267,
-0.24543145298957825,
0.7184111475944519
],
[
0.5578545928001404,
-0.37838563323020935,
0.19040368497371674
],
[
-0.6272910237312317,
0.22059623897075653,
-0.3072637915611267
],
[
-0.7744237184524536,
0.13079899549484253,
-0.09457988291978836
],
[
1.0967738628387451,
0.022167019546031952,
-0.4088442325592041
],
[
-0.3403381109237671,
-0.17788273096084595,
-0.1745595633983612
],
[
-0.07603584229946136,
-0.019278649240732193,
-0.14234961569309235
],
[
-0.25215303897857666,
-0.19938652217388153,
-0.5672652125358582
],
[
-0.4407702088356018,
0.038629330694675446,
0.13628728687763214
],
[
-0.05931476131081581,
-0.4289667010307312,
0.045187290757894516
],
[
0.07723832130432129,
-0.254922091960907,
-0.09195701777935028
],
[
-0.11147619038820267,
0.0749702975153923,
0.8543822169303894
],
[
-0.1721256524324417,
0.14146381616592407,
-0.11487516760826111
],
[
0.2950846552848816,
0.5127584934234619,
0.8760401010513306
],
[
-0.20972011983394623,
-0.34815824031829834,
0.17755013704299927
],
[
0.6486460566520691,
-0.6185984015464783,
0.28953707218170166
],
[
-0.07484479248523712,
-0.687363862991333,
0.18889465928077698
],
[
0.1229589581489563,
0.32208192348480225,
0.23633497953414917
],
[
-0.25644704699516296,
0.4282070994377136,
1.0653961896896362
],
[
0.7037858963012695,
0.16958774626255035,
-0.5407366752624512
],
[
0.1625136137008667,
0.09185010939836502,
0.6284090280532837
],
[
-0.12944477796554565,
-0.1131749302148819,
-0.40042170882225037
],
[
0.20245744287967682,
-0.08609498292207718,
-0.2880150377750397
],
[
-0.18083547055721283,
0.41005340218544006,
-0.60103440284729
],
[
0.6681309342384338,
0.3072308599948883,
-1.374535083770752
],
[
0.07951810956001282,
0.7611664533615112,
-0.3817603588104248
],
[
-0.10654693841934204,
-0.16323615610599518,
-0.5986044406890869
]
] |
[
[
-7.498941898345947,
-0.662917971611023,
-0.08636999875307083
],
[
-0.662917971611023,
-4.760603904724121,
-0.42945799231529236
],
[
-0.08636999875307083,
-0.42945799231529236,
-11.616647720336914
]
] | true
| null | null | null | null | null | 1.558889
| 0.693467
| null |
CO_2153536018995541872043745
|
2153536018995541872043745264519340196303570255210250180543018525594670686750148933347346735806947771420837634967690000731358946478473178508635001812654633
|
3206767454449455090361374726644592279232702249892020854627076037672399826128563196175759640663856565838239908027067887846330828255268893064060569995040675
|
[
[
8.462052345275879,
0,
0
],
[
0,
8.83464241027832,
0
],
[
0,
2.4315528869628906,
8.105175971984863
]
] |
[
[
0.06073400005698204,
0.1792130023241043,
0.5473210215568542
],
[
0.08706899732351303,
10.161225318908691,
4.702998161315918
],
[
0.01665700040757656,
6.518506050109863,
6.696354866027832
],
[
8.303760528564453,
5.220279216766357,
2.608717918395996
],
[
4.0642170906066895,
0.19748400151729584,
0.5425639748573303
],
[
4.3815388679504395,
1.4078439474105835,
4.583453178405762
],
[
4.16339111328125,
6.462210178375244,
6.664466857910156
],
[
4.414456844329834,
5.1623921394348145,
2.6992480754852295
],
[
0.0836540013551712,
2.6058449745178223,
1.7746020555496216
],
[
8.246213912963867,
3.7954819202423096,
5.693221092224121
],
[
0.09276600182056427,
9.0335054397583,
7.724656105041504
],
[
0.010479999706149101,
7.843221187591553,
3.6091129779815674
],
[
4.2270989418029785,
2.808716058731079,
1.5977050065994263
],
[
4.2976460456848145,
4.0495429039001465,
5.713263988494873
],
[
4.233651161193848,
8.909012794494629,
7.8002729415893555
],
[
4.242063045501709,
7.6868510246276855,
3.6082470417022705
],
[
2.232970952987671,
9.574183464050293,
2.4988210201263428
],
[
2.256743907928467,
1.9792449474334717,
6.586925983428955
],
[
2.0127530097961426,
4.458981037139893,
0.5176849961280823
],
[
2.0103800296783447,
5.819110870361328,
4.6217169761657715
],
[
6.179502010345459,
0.840457022190094,
2.5017149448394775
],
[
6.23671293258667,
2.080327033996582,
6.818779945373535
],
[
6.417764186859131,
4.554422855377197,
0.5820540189743042
],
[
6.443487167358398,
5.88226318359375,
4.628452777862549
],
[
1.8970979452133179,
4.458282947540283,
7.613539218902588
],
[
2.127048969268799,
3.344783067703247,
3.5890069007873535
],
[
2.2239789962768555,
8.359383583068848,
5.661118984222412
],
[
2.0913500785827637,
6.951578140258789,
1.6569219827651978
],
[
6.434277057647705,
4.528069972991943,
7.836276054382324
],
[
6.28436803817749,
3.195904016494751,
3.847687005996704
],
[
6.327278137207031,
8.287697792053223,
5.732195854187012
],
[
6.36759614944458,
7.206439971923828,
1.6657869815826416
]
] |
[
true,
true,
true
] |
Nb32
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_2_mp-8636_elastic_B222_dist03_8_300_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3149/MD_1060721547105265684003149.json
| null |
{"materials-project-id": "mp-8636", "temperature": 300, "hash": "10607215471052656840031490997059533313798759316669415955773353131623765729171456524186559826380778016818841435680244426285634101727807798970869489461544384", "id": "MD_1060721547105265684003149"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4948406409309877003542857
|
4948406409309877003542857946410486601885341545267135930153078288347136643950558062996379542463650675446161553550797841724915256057383181683929694400282832
| 2025-04-16T21:17:22
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -142.040146
|
[
[
1.9660701751708984,
0.052226461470127106,
3.4203433990478516
],
[
2.3869197368621826,
4.158506393432617,
-0.587033212184906
],
[
5.411571025848389,
-1.9172621965408325,
2.115591526031494
],
[
2.91542649269104,
-2.560685873031616,
-0.6123687624931335
],
[
-0.7909993529319763,
4.99532413482666,
4.980484485626221
],
[
-1.5544437170028687,
2.341451406478882,
-1.394005537033081
],
[
-2.50209903717041,
-2.683717966079712,
3.4303605556488037
],
[
-0.410189151763916,
-1.1480164527893066,
-1.735146403312683
],
[
3.0716545581817627,
2.3346734046936035,
1.7469149827957153
],
[
2.7593297958374023,
5.546083927154541,
-3.8843324184417725
],
[
2.487069845199585,
-3.284895420074463,
0.4539099931716919
],
[
-0.9498113989830017,
-5.452627182006836,
-3.2531259059906006
],
[
-4.685921669006348,
2.5620079040527344,
2.382047414779663
],
[
-4.454135417938232,
1.9669381380081177,
-4.0856218338012695
],
[
-5.207051753997803,
-2.435312032699585,
1.39934504032135
],
[
-0.44315212965011597,
-4.474482536315918,
-4.377582550048828
]
] |
[
[
119.03932189941406,
-1.6419119834899902,
-0.6771069765090942
],
[
-1.6419119834899902,
122.61981964111328,
0.6111119985580444
],
[
-0.6771069765090942,
0.6111119985580444,
117.59506225585938
]
] | true
| null | null | null | null | null | 7.311702
| 5.169348
| null |
CO_1529069806904910161016151
|
1529069806904910161016151776773877483638603196519117958024672867698244189358631527092518740607332755819513644558569228000434311899967449029860475825739925
|
11827597755106617569309009239743658154133981742164465019128386018203397464911215837634819979515023766467027685193809413245775762110478967443146819768036406
|
[
[
6.043345928192139,
0,
0
],
[
0,
6.043345928192139,
0
],
[
0,
0,
6.043345928192139
]
] |
[
[
0.19461199641227722,
0.23885400593280792,
0.14162400364875793
],
[
0.19966499507427216,
0.05101599916815758,
3.272718906402588
],
[
0.012821000069379807,
3.392798900604248,
0.14863799512386322
],
[
0.045921001583337784,
3.341336965560913,
3.3315110206604004
],
[
3.299391031265259,
0.07688000053167343,
0.09790100157260895
],
[
3.361340045928955,
0.15861299633979797,
3.2250049114227295
],
[
3.3010339736938477,
3.311218023300171,
0.0759039968252182
],
[
3.177298069000244,
3.221846103668213,
3.3286759853363037
],
[
1.6116880178451538,
1.6759049892425537,
1.6731799840927124
],
[
1.636984944343567,
1.519516944885254,
4.914204120635986
],
[
1.6845459938049316,
4.860289096832275,
1.7371959686279297
],
[
1.777590036392212,
4.911829948425293,
4.857999801635742
],
[
4.949339866638184,
1.6363580226898193,
1.6408770084381104
],
[
4.920406818389893,
1.6905299425125122,
4.8536481857299805
],
[
4.937234878540039,
4.828539848327637,
1.6875849962234497
],
[
4.736365795135498,
4.930706977844238,
4.859572887420654
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter0_T2750_0_mp-75_elastic_B222_dist03_11_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1271/MD_3761566368194453841201271.json
| null |
{"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4951871732369581551291154
|
4951871732369581551291154603033147087859210725839215812710545714840198874884261065363299654843093571208618945273007049215353359912574377068309767414849775
| 2025-04-17T18:06:06
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -161.740692
|
[
[
-0.10063246637582779,
-0.24244606494903564,
0.4430892765522003
],
[
-0.1556483954191208,
-0.5606537461280823,
0.24436235427856445
],
[
0.663978099822998,
0.01896236091852188,
0.3091500401496887
],
[
-0.05341656133532524,
0.5242685079574585,
-0.16198872029781342
],
[
-0.12168361246585846,
-0.2059302031993866,
-0.3122909367084503
],
[
-0.3767721652984619,
0.2408922165632248,
-1.3897600173950195
],
[
0.45639780163764954,
-0.010696420446038246,
0.4313358962535858
],
[
-0.7819613814353943,
-0.07392419129610062,
-0.5699355006217957
],
[
0.16080161929130554,
0.2788635492324829,
-0.6031047701835632
],
[
-0.20758302509784698,
1.2069189548492432,
0.4593549072742462
],
[
0.0982292890548706,
-0.442128986120224,
-0.4103054106235504
],
[
0.05869948863983154,
-0.9058812856674194,
0.12242966890335083
],
[
0.1276024430990219,
0.36297401785850525,
0.25341087579727173
],
[
-0.3023010194301605,
0.40671488642692566,
0.9672499299049377
],
[
0.24621830880641937,
0.14693236351013184,
-0.7809703946113586
],
[
0.2880089581012726,
-0.74493008852005,
0.9979086518287659
]
] |
[
[
10.336809158325195,
-12.085351943969727,
0.052397001534700394
],
[
-12.08535099029541,
-10.052899360656738,
-0.025092000141739845
],
[
0.052397001534700394,
-0.025092000141739845,
2.1241159439086914
]
] | true
| null | null | null | null | null | 1.459938
| 0.816461
| null |
CO_1103685175687298802163580
|
11036851756872988021635803438814072121605286286581987649255295489520942007700417822738788236681314867506110512001766078036988276203880022501646655884300493
|
1653629200068458058436765153692116124986971513682842649973046292799088751313624427521859930050867422813027411459852419928669441597058626273378027134520939
|
[
[
6.933448791503906,
0,
0
],
[
-1.9082889556884766,
6.360962867736816,
0
],
[
0,
0,
6.641039848327637
]
] |
[
[
0.12246300280094147,
5.911419868469238,
6.603233814239502
],
[
0.1808999925851822,
5.924156188964844,
3.258368968963623
],
[
1.019454002380371,
2.70346999168396,
6.6022257804870605
],
[
1.1265490055084229,
2.6530699729919434,
3.291059970855713
],
[
5.049266815185547,
1.1382240056991577,
0.07567600160837173
],
[
5.073164939880371,
1.1035499572753906,
3.459805965423584
],
[
3.9968159198760986,
4.27701997756958,
6.5760111808776855
],
[
4.179686069488525,
4.298511981964111,
3.38303804397583
],
[
3.0554769039154053,
1.8841979503631592,
1.7308540344238281
],
[
3.0660018920898438,
1.7861440181732178,
4.990029811859131
],
[
2.1332340240478516,
5.1240410804748535,
1.6997170448303223
],
[
2.1102089881896973,
5.190011024475098,
4.984142780303955
],
[
-0.9121260046958923,
3.4695019721984863,
1.5915780067443848
],
[
-0.8118799924850464,
3.4793460369110107,
4.880623817443848
],
[
0.03600899875164032,
0.2832469940185547,
1.7295340299606323
],
[
0.08964700251817703,
0.3895930051803589,
4.913451194763184
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter3_0_mp-75_elastic_B222_dist03_7_300_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7801/MD_6181352226882142026027801.json
| null |
{"materials-project-id": "mp-75", "temperature": 300, "hash": "618135222688214202602780105168535420392735448965932708397990510320947889132377860498418121347580029574110982865158639173278601596981593984088195211469091", "id": "MD_6181352226882142026027801"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4980742202446813755905278
|
4980742202446813755905278375905937861647173729515747945500283010360942695291238035982669157773359546907586722368629497217823680510157252252818650251004397
| 2025-04-16T18:45:06
|
DS_zbxayq0diq6l_0
| 1
|
VASP
|
DFT-PBE
| -156.680389
|
[
[
2.6225814819335938,
1.7211036682128906,
0.3838803470134735
],
[
2.0008912086486816,
1.6870055198669434,
-0.3054477572441101
],
[
3.3189642429351807,
1.7725179195404053,
-0.5114738345146179
],
[
2.2458369731903076,
1.2985117435455322,
0.25868383049964905
],
[
-0.3180999457836151,
0.47898566722869873,
0.3638859987258911
],
[
-0.177749365568161,
-0.3881395161151886,
0.0036308900453150272
],
[
-0.3931436240673065,
-0.3551918864250183,
0.09760106354951859
],
[
0.48614102602005005,
0.290556401014328,
-0.25258591771125793
],
[
0.3504388928413391,
0.10180404037237167,
0.0007180399843491614
],
[
0.3337266445159912,
1.2117602825164795,
0.014073070138692856
],
[
0.3151687979698181,
0.024990079924464226,
-0.25432878732681274
],
[
-0.2513461410999298,
-0.7578545212745667,
0.1497132033109665
],
[
-2.4147703647613525,
-1.5812839269638062,
0.3449913561344147
],
[
-2.7595787048339844,
-1.3906152248382568,
-0.22048604488372803
],
[
-3.159869432449341,
-2.014863967895508,
0.6587303876876831
],
[
-2.1995341777801514,
-2.0994343757629395,
-0.7312886118888855
]
] |
[
[
12.198385238647461,
10.431031227111816,
-0.18092399835586548
],
[
10.431031227111816,
-5.5659098625183105,
0.10918799787759781
],
[
-0.18092399835586548,
0.10918799787759781,
19.760122299194336
]
] | true
| null | null | null | null | null | 3.805046
| 1.8902
| null |
CO_7399869408845084720975519
|
7399869408845084720975519942540694214099670436502817790520032592598331581232643699965219919680344383784909152129331536132817571021447816721979033894110315
|
9725453123302268207094939254450414374706595931763872446599206965108780188378661218346187800989300029444533721782205332478236247916501750063762616109390328
|
[
[
6.641039848327637,
1.992311954498291,
0
],
[
0,
6.641039848327637,
0
],
[
0,
0,
6.641039848327637
]
] |
[
[
0.026938000693917274,
0.05358000099658966,
6.609033107757568
],
[
0.07995899766683578,
6.622769832611084,
3.3177249431610107
],
[
6.609199047088623,
5.397373199462891,
0.029518000781536102
],
[
0.014491000212728977,
3.372622013092041,
3.343837022781372
],
[
3.337364912033081,
6.613936901092529,
6.623437881469727
],
[
3.364448070526123,
6.6902360916137695,
3.2928049564361572
],
[
3.3377668857574463,
3.34460711479187,
0.0027840000111609697
],
[
3.256941080093384,
3.2842910289764404,
3.3425509929656982
],
[
1.610144019126892,
1.6471359729766846,
1.6491379737854004
],
[
1.6188780069351196,
1.5424530506134033,
4.9853410720825195
],
[
1.6460850238800049,
4.954967975616455,
1.6839940547943115
],
[
1.710392951965332,
5.011720180511475,
4.972515106201172
],
[
4.982209205627441,
1.6061090230941772,
1.623373031616211
],
[
4.984527111053467,
1.6284940242767334,
4.974850177764893
],
[
4.995380878448486,
4.936481952667236,
1.646878957748413
],
[
4.91255521774292,
5.054892063140869,
5.030539035797119
]
] |
[
true,
true,
true
] |
Nb16
|
Nb
|
A
|
[
"Nb"
] |
[
1
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Nb_iter_al_Nb_iter1_0_mp-75_elastic_B222_dist03_6_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1271/MD_3761566368194453841201271.json
| null |
{"materials-project-id": "mp-75", "hash": "3761566368194453841201271551257166914367029374276250429171467643080028609114484279732029552961311780180802026259367386338933554495282624671567694577803013", "id": "MD_3761566368194453841201271"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Nb. ColabFit, 2023. https://doi.org/10.60732/2146db76
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Nb. ColabFit, 2023. https://doi.org/10.60732/2146db76This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_zbxayq0diq6l_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
23-Single-Element-DNPs RSCDD 2023-Nb
Description
Configurations of Nb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
Dataset authors
Christopher M. Andolina, Wissam A. Saidi
Publication
https://doi.org/10.1039/D3DD00046J
Original data link
https://github.com/saidigroup/23-Single-Element-DNPs
License
GPL-3.0-only
Number of unique molecular configurations
3114
Number of atoms
54086
Elements included
Nb
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 21
Size of downloaded dataset files:
2.92 MB
Size of the auto-converted Parquet files:
2.92 MB
Number of rows:
6,363