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_6824416455609466470237002
|
6824416455609466470237002061845840772347688203078526483256535521066861344002648432951362942660984627664595924230238504608360486552951880522463082523407775
| 2025-04-16T21:09:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.914948
|
[
[
-0.60147353,
-0.34005291,
0.27576764
],
[
0.41810654,
1.42803864,
-0.61041065
],
[
-0.77360009,
-0.94279076,
0.97515395
],
[
0.59148408,
0.19110285,
-1.2899519
],
[
-0.32362233,
-0.07036361,
-0.22626479
],
[
1.88262226,
0.12653231,
-0.03517437
],
[
-0.53750098,
-0.32276575,
-0.37781046
],
[
-0.32046296,
0.10542389,
-0.92921308
],
[
-0.30016621,
0.91451888,
-0.18196589
],
[
0.53285731,
-0.84574867,
-0.18810021
],
[
0.26377095,
-0.83061676,
-1.53987906
],
[
-0.40236898,
0.66388667,
0.70369375
],
[
0.19696627,
1.08552919,
-0.28990883
],
[
-0.16595223,
0.89149903,
0.80782995
],
[
-0.20812966,
0.31278672,
-0.10928438
],
[
-1.09228327,
-0.48356836,
0.15918812
],
[
0.16782573,
1.94472176,
0.27396297
],
[
-0.24357043,
0.58408624,
0.79165494
],
[
0.41075563,
-0.5237031,
-0.7516575
],
[
-0.56592507,
0.04786118,
0.68532985
],
[
-0.29172827,
0.45570237,
-0.31853501
],
[
-0.47020601,
-1.1348816,
0.82853033
],
[
0.71750341,
-0.68380263,
0.1146805
],
[
-0.38707898,
-0.92034786,
1.21784048
],
[
0.22370254,
-0.02300669,
0.50261956
],
[
0.4739959,
0.99312104,
0.73382648
],
[
0.02499914,
0.21163772,
-0.15484184
],
[
-2.5974803,
1.10010744,
-0.25506389
],
[
-0.01321873,
-0.23732493,
-1.31299126
],
[
1.62499501,
0.2750485,
0.54898106
],
[
-1.05847716,
0.1622212,
0.0160273
],
[
1.13482245,
0.34665234,
0.19522338
],
[
1.18227003,
-0.30876151,
-0.44142026
],
[
-1.60755424,
-0.92651558,
-0.44962883
],
[
-0.59524308,
-0.37132877,
-0.14648588
],
[
-0.87617603,
0.12823154,
0.19787428
],
[
0.91178769,
0.34417773,
-0.52901007
],
[
0.60531852,
0.31636982,
-0.55728317
],
[
-0.66980246,
0.38393691,
-0.06305477
],
[
-0.72170682,
-0.43986329,
-0.55781049
],
[
-0.39793179,
0.99445679,
1.35987255
],
[
0.03485333,
0.28502808,
0.08617988
],
[
1.15815463,
0.26772793,
0.08516906
],
[
0.35042727,
0.21034859,
0.54128326
],
[
0.14885782,
-0.3081037,
0.83852992
],
[
-0.11670958,
-0.48216102,
-0.23037477
],
[
-0.10518112,
-0.30270202,
0.04154605
],
[
-0.35016048,
-0.03500066,
-0.37390543
],
[
0.24247739,
-0.25242616,
-0.33157285
],
[
-0.02380014,
-0.03579531,
-0.24724633
],
[
-0.29647172,
-0.29157894,
0.23848254
],
[
0.29235667,
-0.42576985,
-0.55134435
],
[
-0.14089473,
0.47632837,
-0.14546211
],
[
1.86145646,
-0.76410753,
0.54352943
],
[
0.45314292,
0.06702054,
0.00372636
],
[
0.03168577,
0.14850529,
0.08643783
],
[
0.3783524,
-1.77437471,
0.32294829
],
[
-0.27646774,
1.47656829,
-0.77877591
],
[
-1.05670799,
0.08741948,
0.28360268
],
[
0.3386849,
-0.48828649,
-0.98202103
],
[
-0.43966184,
0.44869771,
-0.50618678
],
[
-1.04104433,
-0.16056148,
-0.7708133
],
[
0.58911165,
0.16741406,
-0.14147831
],
[
-0.58915745,
0.44771013,
-0.68320644
],
[
0.20432495,
-0.03627786,
-0.03258024
],
[
0.52364589,
-1.11860614,
0.67901947
],
[
-0.56381713,
0.42644111,
0.08028733
],
[
0.21039723,
0.01479397,
-0.65207712
],
[
0.88483507,
-0.58642933,
-0.2259783
],
[
0.17245555,
-0.21856026,
0.08932793
],
[
0.38745602,
1.38627362,
-0.55207089
],
[
0.01139358,
-0.46589107,
0.4739891
],
[
-0.18757703,
-0.72050459,
-0.36723171
],
[
-0.00654522,
0.05280379,
0.81537273
],
[
-0.0690816,
-1.03591269,
0.30205538
],
[
0.73258658,
0.15762874,
0.45687877
],
[
0.77115125,
-0.29490088,
-0.56617861
],
[
-1.15770283,
-0.22655917,
0.52641912
],
[
-0.19775,
0.11487315,
-0.05391393
],
[
-0.76864202,
0.59025117,
-0.14792657
],
[
0.27354052,
-0.07229338,
0.08549463
],
[
0.44517954,
-0.32139479,
-0.38177738
],
[
0.27977809,
-0.06198746,
-0.32396662
],
[
0.88022948,
0.60497259,
0.44398901
],
[
0.79386143,
0.04588664,
0.91184127
],
[
-0.64226308,
0.85529111,
0.16874293
],
[
-0.45461375,
-0.08262443,
0.00318637
],
[
-0.86091329,
-0.88906088,
0.82396135
],
[
0.31468196,
0.24805111,
-0.34352568
],
[
0.50816135,
-1.25449226,
-0.98190303
],
[
-0.04956152,
-0.1232356,
0.61957673
],
[
-0.44286816,
-1.02347887,
0.80286441
],
[
0.13056829,
-0.43607925,
-0.10355085
],
[
0.63907583,
0.9518951,
0.50922864
],
[
0.69374542,
-0.13315907,
0.29497556
],
[
-0.96610819,
0.21716522,
0.17627993
]
] |
[
[
0.04025904255661449,
0.00035142510675187605,
0.0004797186215438752
],
[
0.00035142510675187605,
0.03170651978720972,
0.007204741350074255
],
[
0.0004797186215438752,
0.007204741350074255,
0.030984607898729862
]
] | true
| null | null | null | null | null | 2.832348
| 0.997248
| null |
CO_1589429946037434022708887
|
1589429946037434022708887771595472918526721503608184544815088858899777897970718041202443149298189809290172967203393347289776283202222559416955964043091323
|
2747355734466917043846990407726257564503155332707204376586692923023288069333685255275195995167320508900447629916948280515473277825369605339771970101156467
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0157261,
1.55967734,
8.25406226
],
[
0.93888444,
10.2286468,
6.45756875
],
[
2.02391465,
5.65522863,
4.00831511
],
[
2.29667212,
7.08421994,
1.12014978
],
[
11.27751285,
5.10571832,
10.19758253
],
[
9.08271266,
8.57131994,
4.79935842
],
[
7.76442863,
0.4590571,
8.32976417
],
[
5.9244864,
2.60545473,
6.38905238
],
[
9.76661626,
2.31725984,
11.3128436
],
[
9.64656505,
0.76221278,
5.25746327
],
[
1.31127478,
10.01528348,
9.83761232
],
[
6.03569241,
6.39590246,
4.50159991
],
[
4.57229121,
10.71576844,
6.10388112
],
[
6.01021519,
2.58494711,
10.16321524
],
[
5.19973388,
6.44207854,
9.6649452
],
[
10.89213262,
5.99679251,
6.99923255
],
[
7.39384218,
4.77523781,
1.13772101
],
[
3.97384189,
1.01088328,
3.00374171
],
[
8.39333825,
7.93717267,
8.40112652
],
[
10.24624431,
5.98554056,
2.02462252
],
[
2.47713714,
2.06242538,
5.87150931
],
[
4.13797797,
9.64738689,
0.14817943
],
[
0.742475,
2.73599235,
3.01917131
],
[
9.30576592,
10.33182264,
11.11560869
],
[
2.83284415,
7.64911725,
6.81254104
],
[
2.46625148,
1.24241274,
0.05926182
],
[
2.85633597,
4.33192686,
8.52824114
],
[
3.70854685,
4.19672996,
0.53440099
],
[
7.13004163,
8.0499195,
0.5350623
],
[
7.32712155,
10.88802531,
2.29371522
],
[
3.5485157,
8.5922301,
3.78177745
],
[
8.51200215,
3.92179178,
4.70984352
],
[
0.93698164,
5.38187976,
8.41635695
],
[
7.62700752,
7.38566734,
5.2064437
],
[
6.18154157,
0.52396761,
6.8407966
],
[
10.6250483,
10.08637448,
5.35008722
],
[
3.47938028,
8.63809507,
1.82276017
],
[
0.18780023,
4.74698451,
3.14877729
],
[
10.46911357,
2.0226701,
3.97559344
],
[
3.64335899,
6.34988692,
8.18157987
],
[
9.77868767,
7.59320025,
6.56436937
],
[
8.11095462,
9.87154251,
7.86603499
],
[
1.10832026,
6.43700312,
5.84564383
],
[
8.21168566,
8.74136042,
10.25277625
],
[
9.34651786,
1.28697697,
7.21491956
],
[
1.69153802,
8.87243471,
7.98384476
],
[
3.78334738,
6.19175969,
11.28335856
],
[
2.8606207,
0.13242399,
6.74283847
],
[
9.90754046,
4.47047073,
0.41354471
],
[
1.97705166,
3.69593989,
4.74196348
],
[
2.08011987,
4.17976747,
10.39386156
],
[
4.01629564,
2.27297466,
10.77798592
],
[
8.80908632,
0.52972982,
1.13727179
],
[
5.55221729,
3.94768739,
0.73320074
],
[
8.45431457,
9.35052387,
1.39736339
],
[
11.12948468,
9.74534763,
11.06040987
],
[
2.89536322,
5.39437432,
2.13269839
],
[
2.38612357,
8.4954959,
10.93608935
],
[
6.73073681,
4.44717683,
5.41220205
],
[
9.95593306,
7.41078417,
3.53431932
],
[
8.34538796,
10.49549942,
4.14701634
],
[
1.03437737,
0.89356453,
10.07054087
],
[
3.08703974,
10.89116235,
10.25624853
],
[
10.0357792,
6.33040621,
9.07394698
],
[
9.78044307,
4.63944498,
6.0442495
],
[
8.48979521,
6.7298122,
1.22260824
],
[
6.01769587,
9.6710984,
1.24949609
],
[
6.31995119,
5.63394584,
2.7968931
],
[
5.40052559,
8.24163193,
4.0205943
],
[
2.21814213,
9.06394582,
5.3350179
],
[
9.26808383,
0.58036951,
9.88584709
],
[
6.7210804,
6.12254746,
11.00310614
],
[
4.40454565,
8.98425421,
6.91913727
],
[
0.14779762,
10.79966275,
8.20990069
],
[
4.73598997,
4.43072813,
9.5272072
],
[
1.94086836,
1.25575612,
3.88275683
],
[
1.5496653,
2.77870804,
7.74886738
],
[
0.49608207,
6.35616757,
0.47629603
],
[
3.41941773,
11.29726241,
1.36568336
],
[
5.9730333,
0.91264837,
2.61695876
],
[
4.40955671,
1.73655248,
5.01983126
],
[
6.67313476,
7.13114739,
8.40192967
],
[
6.49369903,
0.69351797,
9.95116241
],
[
3.66241439,
6.51787878,
4.92062642
],
[
0.34305586,
1.01440632,
6.12297618
],
[
1.78084695,
7.39056941,
3.08295634
],
[
8.81605649,
4.53651181,
2.79576683
],
[
10.72371884,
3.14644862,
9.54359665
],
[
2.77159931,
2.54733515,
1.78529697
],
[
7.7441919,
3.10883156,
11.32208353
],
[
0.10790242,
2.1792667,
1.08929103
],
[
4.18647468,
10.61232239,
4.05646105
],
[
7.91701015,
2.10912194,
5.18373554
],
[
5.23818332,
8.26265629,
10.53135042
],
[
6.6344482,
2.70800836,
8.23384184
],
[
4.09838572,
3.21815097,
7.0543839
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2905"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6828553377753136416630681
|
6828553377753136416630681607406776142871261869050333008951253717377337780343970534108572608551362366755749164941817724541819869736895463682029673262381692
| 2025-04-16T15:42:26
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.138303
|
[
[
0.28043613,
0.03846756,
0.09089111
],
[
-1.63824166,
-0.64549675,
0.10965493
],
[
-0.69650087,
0.22947627,
-1.88247969
],
[
0.72170042,
0.22191628,
1.11950843
],
[
0.77034896,
0.37184493,
0.18142414
],
[
-0.73505333,
-1.42959828,
1.26072104
],
[
0.5310723,
-0.70446729,
0.06373097
],
[
-1.47358621,
-1.33352124,
0.28328345
],
[
0.0565439,
1.58819099,
-0.68835611
],
[
0.22043283,
0.59683455,
0.86892604
],
[
-0.47260438,
0.94449626,
0.11679654
],
[
-0.40216453,
0.53028337,
0.0539365
],
[
-0.60222475,
0.41142682,
-0.13336541
],
[
0.0712175,
0.64391817,
-0.48296973
],
[
0.12179126,
0.33889557,
-0.59903618
],
[
-0.13912718,
0.82681644,
0.26015178
],
[
-0.99640539,
0.10806752,
-0.30025872
],
[
-0.55722223,
-0.41974272,
0.60202725
],
[
0.16992672,
0.08572471,
-0.4280109
],
[
0.66464722,
-1.32047805,
0.84053731
],
[
0.34877153,
-0.77539328,
1.37672521
],
[
-0.09708125,
0.32758181,
-0.22447471
],
[
-0.17648346,
0.92489394,
0.68305762
],
[
-0.81669777,
-0.8141285,
-0.65057177
],
[
-0.1207702,
-0.76240569,
0.41458587
],
[
0.57901786,
0.34317663,
-1.32979876
],
[
0.87063489,
-0.54857227,
-0.14741308
],
[
0.18580221,
-0.52108362,
-0.02689604
],
[
0.78773426,
-0.07421845,
-0.48348245
],
[
-0.61757795,
-0.59702884,
0.29812058
],
[
-0.01960089,
-1.08324315,
-1.34612089
],
[
0.50348799,
-0.10718861,
1.34727957
],
[
0.52463097,
-0.73021362,
-0.17775124
],
[
-0.27049275,
-0.47810805,
0.03559114
],
[
-0.13784705,
0.01773501,
-0.29806069
],
[
-0.16247153,
-0.14816158,
-0.31639412
],
[
0.25223412,
-0.03009673,
-0.71418553
],
[
0.31600476,
-0.80445735,
-0.78830799
],
[
0.17049584,
0.13193376,
-0.70387964
],
[
-0.13986755,
0.47730501,
-0.44360226
],
[
-0.45695922,
0.08432136,
-0.26525382
],
[
-0.3404509,
1.49095484,
0.13781307
],
[
0.16055876,
-0.53474959,
0.68715558
],
[
0.37042998,
0.31029927,
1.22477415
],
[
0.27780239,
-0.10460933,
-1.37874496
],
[
0.1046204,
0.00196464,
0.36826354
],
[
-0.72797894,
0.16385696,
-0.35851522
],
[
0.3353857,
0.68880336,
-0.29186777
],
[
0.2616397,
0.10578591,
-0.70546378
],
[
0.23149792,
0.99704372,
-0.40587332
],
[
-0.18366514,
0.03381434,
-0.00141882
],
[
-0.75138388,
-0.83618607,
-0.08073468
],
[
0.38614946,
-0.07056105,
0.17112525
],
[
-1.03500576,
-0.41835744,
-0.26354338
],
[
-0.34320937,
-0.05181106,
0.10540727
],
[
0.04877281,
-0.44437525,
-0.03209641
],
[
0.06414016,
0.36504757,
0.08044351
],
[
0.10771266,
-0.45096818,
0.30011313
],
[
0.63596412,
1.15631683,
-0.70279836
],
[
0.61045765,
0.8533329,
-0.15518499
],
[
0.27608986,
0.51960392,
-0.75283439
],
[
0.01415207,
0.87056605,
-0.36174733
],
[
0.754092,
-1.19720506,
0.21681943
],
[
-0.75246032,
-0.20253331,
-0.34681647
],
[
0.00648351,
-0.37999257,
0.30200197
],
[
-0.07913799,
0.84133336,
0.0150086
],
[
-0.16388281,
0.22670988,
-0.14062324
],
[
0.90954621,
0.45446464,
-0.15392876
],
[
-0.11912836,
0.57013332,
0.44999298
],
[
0.54971427,
0.15587137,
-0.38629605
],
[
0.09497399,
-0.65807386,
0.7748165
],
[
0.47169612,
-0.20013613,
0.60309527
],
[
-0.43968076,
-0.11888834,
-0.32444665
],
[
0.66232912,
-0.49373437,
-0.83486729
],
[
0.15207453,
0.65625359,
0.06141992
],
[
-0.52937275,
0.82637046,
-0.09351094
],
[
-0.6880503,
0.431123,
0.59885263
],
[
0.15915352,
0.54326207,
-0.04456874
],
[
-0.57821392,
1.48198061,
0.55257964
],
[
0.45687386,
-0.60685128,
0.23741363
],
[
0.22958423,
-0.41602778,
-0.34980381
],
[
-0.87604474,
-0.16523391,
0.53022586
],
[
0.22142174,
0.61404682,
0.14620404
],
[
-0.19929765,
-0.00827216,
0.08656019
],
[
-0.05539991,
-0.06859302,
-0.09087665
],
[
0.24195136,
-0.2910948,
0.05970585
],
[
0.31432837,
-0.03047229,
-0.14692546
],
[
0.0707493,
-0.06322075,
0.28848156
],
[
0.03158929,
-0.79986717,
0.7981193
],
[
0.20311551,
-0.73768831,
-0.17712624
],
[
0.41143471,
-0.05112922,
0.82086693
],
[
0.71426478,
-0.42458338,
0.40254948
],
[
0.13285789,
-0.50203117,
0.44236253
],
[
-0.10386257,
-0.40163833,
-0.18671516
],
[
-0.44857293,
-0.12046035,
0.71953744
],
[
0.3956839,
0.57909106,
0.11842581
]
] |
[
[
0.0674259269842917,
-0.0008699780298279584,
-0.0017003244178158965
],
[
-0.0008699780298279584,
0.0478451498073439,
0.0058023110494260935
],
[
-0.0017003244178158965,
0.0058023110494260935,
0.04535588977307339
]
] | true
| null | null | null | null | null | 2.042908
| 0.900859
| null |
CO_8419866592490543394927628
|
841986659249054339492762838334688766051830094686324965789513776010724240041298494739495477746008496354748620941569673776882092173628783977796277693555219
|
7444163462634179807107382503484778454195227935986917536806724876803520017873177182098076198907710989279908448047941583549874290436230535603126184390592416
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30150918,
1.48302239,
8.39810753
],
[
1.21677386,
10.41424139,
6.43314201
],
[
2.05729513,
5.65882735,
4.14817762
],
[
2.17537806,
7.1082583,
0.83811986
],
[
11.05282871,
5.00879186,
10.16093709
],
[
9.2423159,
8.61713721,
4.68491885
],
[
7.58844161,
0.35270207,
8.37336017
],
[
6.03243822,
2.72123006,
6.39537031
],
[
9.60189036,
2.25939393,
0.04080327
],
[
9.65738749,
0.6302465,
5.41060572
],
[
1.38671746,
9.7475996,
9.70834792
],
[
5.91065733,
6.37727905,
4.36946506
],
[
4.71610083,
10.64720324,
6.0056657
],
[
5.77482779,
2.42382481,
10.40537522
],
[
5.17783171,
6.36573447,
9.71552247
],
[
10.87947558,
6.02541095,
6.87183968
],
[
7.25192709,
4.71348303,
1.24549823
],
[
4.16580006,
1.25551458,
2.99267908
],
[
8.46291914,
7.82224469,
8.44404105
],
[
10.147528,
5.90892107,
2.04319449
],
[
2.57789175,
2.17373255,
5.86795262
],
[
4.65764352,
10.15887817,
0.04649772
],
[
0.7877915,
2.63442723,
3.07114041
],
[
9.44282822,
10.36577651,
11.26546217
],
[
3.07722767,
7.66770089,
6.67026929
],
[
2.19975619,
1.17926171,
0.29002699
],
[
2.68347535,
4.31956983,
8.5477061
],
[
3.5289022,
4.24828837,
0.53673556
],
[
7.15058527,
8.0700793,
0.56464229
],
[
7.53323985,
11.08762776,
2.41139538
],
[
3.35957481,
8.89760932,
3.38086587
],
[
8.63538561,
3.73511148,
4.62996803
],
[
0.80758797,
5.24846217,
8.28395075
],
[
7.45444554,
7.70556164,
4.69228193
],
[
6.16042102,
0.37354618,
6.84858612
],
[
10.69088081,
10.14334944,
5.4009338
],
[
3.21521729,
8.86870367,
1.36965675
],
[
0.13574366,
4.79307528,
3.26968377
],
[
10.28411526,
2.16381172,
4.25125796
],
[
3.55538106,
6.24277576,
8.21890836
],
[
9.70963349,
7.69357305,
6.63066118
],
[
8.0060696,
9.70039299,
7.9645153
],
[
1.14857336,
6.59696528,
5.73814021
],
[
8.36370784,
8.67565355,
10.35042905
],
[
9.26990539,
1.02920203,
7.44366943
],
[
1.84321375,
8.90764753,
7.75896744
],
[
3.86137967,
6.23785771,
0.04178928
],
[
3.0003877,
0.07623972,
6.66303526
],
[
9.80382228,
4.314346,
0.49694267
],
[
1.85681125,
3.63476474,
4.76151953
],
[
1.87817493,
4.32519858,
10.45335564
],
[
3.74781768,
2.26881819,
10.85544141
],
[
8.82736553,
0.66438652,
1.2012782
],
[
5.48979804,
3.71057076,
0.80930485
],
[
8.65770856,
9.42932725,
1.53352058
],
[
11.29774414,
10.03393396,
11.17885172
],
[
2.66450696,
5.21172066,
2.10081908
],
[
1.77714275,
8.00571306,
10.43062754
],
[
6.70544347,
4.34638959,
5.54325244
],
[
9.94716466,
7.24188322,
3.52999958
],
[
8.35495746,
10.58664543,
4.27661689
],
[
0.81990319,
1.00612079,
10.18304127
],
[
2.897876,
10.88906129,
10.3644019
],
[
10.06044057,
6.41037211,
9.01014133
],
[
9.78299811,
4.77672039,
5.86317439
],
[
8.30630237,
6.54172386,
1.38664518
],
[
6.2058634,
9.80102965,
1.43110665
],
[
6.00090751,
5.21656178,
2.85000876
],
[
4.95318959,
7.78660713,
3.33689826
],
[
2.33628261,
9.08708416,
5.24553155
],
[
9.02514426,
0.68078163,
9.96055857
],
[
6.55329507,
6.11288121,
11.12656256
],
[
4.71016721,
8.8347805,
6.74462888
],
[
0.17903467,
10.76293959,
8.30384793
],
[
4.64352056,
4.2772126,
9.65717857
],
[
2.10256473,
1.1838205,
3.91430589
],
[
1.69586217,
2.59260815,
7.77854536
],
[
0.20135388,
6.21544899,
0.56306566
],
[
3.66072652,
0.0363912,
1.40128466
],
[
6.08622855,
1.16785489,
2.48290592
],
[
4.5509775,
1.95582608,
4.97692002
],
[
6.83251832,
6.82474897,
8.42232943
],
[
5.86280946,
0.29563002,
10.2943668
],
[
3.81635093,
6.28008612,
5.15946956
],
[
0.41582093,
1.04423363,
6.28039055
],
[
1.86548719,
7.46598185,
3.01150007
],
[
8.60151365,
4.38504874,
2.80026138
],
[
10.45420978,
3.08834343,
9.570983
],
[
2.65539596,
2.6394554,
1.78823359
],
[
7.63955975,
3.01412229,
11.279526
],
[
0.05343934,
2.01682201,
1.24267706
],
[
4.24210527,
10.73334511,
3.99383016
],
[
7.81592948,
2.02736268,
5.25528868
],
[
5.4363988,
8.44406314,
10.6363058
],
[
6.67871185,
2.37598861,
8.37713178
],
[
3.98865777,
3.22792497,
7.03959782
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_885"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6830871070437211324988796
|
6830871070437211324988796581415143013166432055690792346777551690422840689613306618135834117681768458179514552619315753109448686637086770745697715068953274
| 2025-04-16T20:51:28
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.457802
|
[
[
-0.98204069,
1.33761138,
-0.98987246
],
[
-1.2408675,
0.78725488,
0.19144294
],
[
-0.17774096,
-0.30721867,
-1.57692609
],
[
-1.43471231,
-0.01100015,
-1.43099416
],
[
0.16534566,
0.72902295,
0.27602698
],
[
0.52909702,
0.08464237,
-2.2317819
],
[
0.41875325,
1.14619248,
-0.16838242
],
[
1.14810278,
-0.66049725,
-0.28057118
],
[
0.32635732,
-1.71880537,
0.32457749
],
[
1.81120927,
-0.27579672,
0.24435516
],
[
-0.76376458,
-0.10915619,
-0.7559776
],
[
1.11876757,
-0.51996983,
-0.02973395
],
[
0.3925993,
1.54649556,
1.71994233
],
[
-0.41026819,
0.71981959,
-0.45209946
],
[
0.17960395,
0.53996733,
0.05195716
],
[
-0.04839535,
0.5796319,
0.47635693
],
[
-0.34964378,
-0.06246214,
0.05136134
],
[
-0.47200512,
0.51557095,
-0.20637943
],
[
-0.38698823,
1.02439951,
0.56566803
],
[
0.37334793,
0.57461347,
0.01242329
],
[
-0.28392611,
-0.59439495,
0.23508258
],
[
1.15349397,
-0.35297554,
-0.32193033
],
[
-0.53139849,
-0.73195421,
-1.02959543
],
[
-0.21418034,
-0.42478049,
0.72687593
],
[
-0.10999361,
0.4430238,
0.4856507
],
[
0.60115981,
1.33738984,
0.61092994
],
[
-0.14608089,
-0.62027699,
0.68688269
],
[
-0.30722184,
-1.71129574,
0.64320163
],
[
-1.2522025,
-0.56057284,
0.30605729
],
[
-0.04354184,
-0.8084803,
-0.67110141
],
[
0.71475134,
0.59769927,
-0.05632926
],
[
-0.75428935,
0.45810468,
0.80604462
],
[
0.8872844,
-0.11784221,
-1.06426281
],
[
-0.60903401,
-0.41052759,
0.32910394
],
[
-0.82823214,
-0.19382977,
-0.52780129
],
[
0.2388657,
-0.91280446,
0.22940556
],
[
0.28696721,
-0.17939292,
0.55104643
],
[
0.36109765,
-0.32161465,
0.37063948
],
[
-0.40840577,
1.06108138,
0.28585981
],
[
-0.03316252,
-0.18220976,
-0.39351839
],
[
-0.39272804,
-0.58034249,
0.68002947
],
[
0.14677896,
-1.40015116,
-0.24097353
],
[
0.22741991,
-0.04418645,
0.64258715
],
[
0.94854831,
-0.0380174,
-1.32389741
],
[
0.15369523,
0.12775843,
0.48661662
],
[
-0.9359188,
-0.2095049,
-0.74975534
],
[
0.72605192,
0.30454111,
-0.19103645
],
[
-0.17571779,
-0.7161662,
-0.57379848
],
[
-0.01060733,
0.23771115,
0.59575827
],
[
-0.17454097,
-0.18314444,
0.16665148
],
[
0.55384924,
-0.30355077,
-0.31350935
],
[
-1.46432836,
-0.47646468,
0.29874849
],
[
0.01344711,
0.02813598,
-0.67195153
],
[
0.06783762,
-0.088557,
0.36236781
],
[
0.56907995,
1.16014893,
0.37509895
],
[
-0.25990062,
0.3213014,
-0.01355303
],
[
0.38760841,
0.67677655,
-1.09467634
],
[
0.40119724,
-0.51151631,
-0.00072385
],
[
0.43022012,
0.29557448,
-0.35597374
],
[
-0.07958395,
1.23499071,
0.73755859
],
[
-0.39508577,
-0.51601766,
-0.26782095
],
[
0.22291718,
-0.28701469,
-0.27494596
],
[
0.22140413,
0.82906727,
0.27791288
],
[
-0.51142891,
0.14094612,
0.23676014
],
[
0.24533224,
-0.28457073,
-0.1300328
],
[
-0.41033917,
-0.35846326,
-0.0576026
],
[
0.03600698,
0.70453394,
0.57306083
],
[
0.48637742,
-0.01517116,
0.24553397
],
[
-0.58206305,
0.70194106,
-0.61681966
],
[
0.74342147,
-0.59596552,
0.09234788
],
[
0.0881589,
0.13168796,
0.00818786
],
[
0.53838442,
0.11713954,
-0.0854403
],
[
-0.54930606,
-0.88460583,
0.02932252
],
[
-0.01203174,
-1.67798215,
0.0111936
],
[
-0.70029029,
1.82458277,
0.09417342
],
[
0.99000632,
-0.67548353,
0.73574861
],
[
0.38608656,
0.07918702,
0.17892876
],
[
0.01479704,
-0.57551759,
0.26059564
],
[
-0.38016002,
0.46960481,
0.84749443
],
[
0.8800966,
0.06645213,
0.39908091
],
[
-0.27283362,
0.02156412,
-0.32708043
],
[
-0.02123693,
-0.18012806,
0.71336126
],
[
-0.27126872,
-1.88472207,
0.49229697
],
[
-0.36604566,
0.42878594,
0.98141455
],
[
1.26357286,
0.21846703,
-0.02663531
],
[
-0.09254735,
0.37868326,
0.18996715
],
[
-0.43232124,
0.00412037,
-0.31549397
],
[
-0.11578609,
-0.08193412,
0.52366829
],
[
0.15158295,
-1.01254893,
0.27738684
],
[
0.61784355,
0.51513245,
0.8984782
],
[
-0.19803128,
0.19590277,
0.36508999
],
[
-0.27370371,
-0.14530693,
-1.44473491
],
[
-0.49832502,
0.64503596,
-0.57540317
],
[
-0.22419282,
-0.52082247,
-0.6386427
],
[
0.47358521,
-0.14079795,
-0.25503024
],
[
-0.9353968,
0.64424956,
-0.18231776
]
] |
[
[
0.0402523718688381,
0.0020026222629549433,
0.000015528518939177374
],
[
0.0020026222629549433,
0.02796327531457136,
0.008869941444348406
],
[
0.000015528518939177374,
0.008869941444348406,
0.02601132582323598
]
] | true
| null | null | null | null | null | 2.346057
| 1.012861
| null |
CO_3935654186667817903726812
|
3935654186667817903726812939331238256229964308300691804317580547052855260276488389170733508734027811553453768966132827357156543691127155139542753752479266
|
11755847803060474835583993929635994877226409151015691926837762273942868813171975053126928824657826482718888572245543278797081750008063914257714080458673963
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31403876,
1.39753809,
8.35026635
],
[
1.21111826,
10.33452134,
6.40416023
],
[
1.97513629,
5.62922108,
4.16354797
],
[
2.2441831,
7.17219084,
0.96413665
],
[
11.20533625,
5.04296858,
10.19146196
],
[
9.26967778,
8.43395163,
4.92173661
],
[
7.75458449,
0.3669253,
8.23565933
],
[
5.66278397,
2.5973362,
6.63893957
],
[
9.60367862,
2.48568314,
11.21700365
],
[
9.78651299,
0.59756641,
5.08620045
],
[
1.44107155,
9.77642244,
9.74977012
],
[
5.77563899,
6.56758504,
4.44493222
],
[
4.65464312,
10.66180295,
5.92127357
],
[
5.82713452,
2.48644539,
10.40332128
],
[
5.20478528,
6.36100529,
9.71374725
],
[
10.84560804,
5.93761282,
6.94253008
],
[
7.22541163,
4.78518436,
1.2921591
],
[
4.09053071,
1.14509099,
3.05792619
],
[
8.46413616,
7.73169676,
8.4907197
],
[
10.1781639,
5.77003414,
2.10384939
],
[
2.43459683,
2.12868728,
5.94756572
],
[
4.7103938,
10.25813456,
0.1037839
],
[
0.90342906,
2.66938784,
2.94533322
],
[
9.33231457,
10.38828833,
11.07167133
],
[
3.04726202,
7.59678152,
6.65321288
],
[
2.27042937,
1.26123283,
0.10321652
],
[
2.72762808,
4.33804685,
8.57784814
],
[
3.53912372,
4.31137652,
0.58887008
],
[
7.23953392,
8.10998538,
0.63478705
],
[
7.58778506,
11.11327107,
2.3939566
],
[
3.30559924,
8.77496047,
3.36831499
],
[
8.35933622,
3.905863,
4.70900389
],
[
0.82654038,
5.27511879,
8.37187305
],
[
7.46587184,
7.65604414,
4.87938595
],
[
6.25098673,
0.36418876,
6.78545967
],
[
10.70056724,
10.04161109,
5.40222163
],
[
3.23626624,
8.93134294,
1.36909401
],
[
0.2384116,
4.65465139,
3.12091385
],
[
10.85855806,
1.35819804,
3.60484351
],
[
3.54234336,
6.27219985,
8.18564944
],
[
9.75586904,
7.71739887,
6.71775416
],
[
8.1343515,
9.82312545,
8.30728079
],
[
1.16315324,
6.55183232,
5.85939394
],
[
8.39008157,
8.50557071,
10.44612648
],
[
9.31801089,
0.90562484,
7.16538257
],
[
2.22387771,
8.97619528,
7.88640858
],
[
3.65613499,
6.2196441,
11.2336429
],
[
2.99730108,
0.18291334,
6.70879838
],
[
9.81394693,
4.44351002,
0.28374816
],
[
2.02284401,
3.78251296,
4.88358649
],
[
1.84296416,
4.36869895,
10.48999541
],
[
3.74350803,
2.40862202,
10.64498356
],
[
8.89495424,
0.68345971,
1.1665086
],
[
5.4524564,
3.78346102,
0.82430053
],
[
8.59925839,
9.40621088,
1.42345172
],
[
11.16060537,
9.97624116,
10.99522134
],
[
2.80954051,
5.17700963,
2.29717527
],
[
1.65481985,
8.07987981,
10.61775094
],
[
6.54101135,
4.11562057,
5.67642747
],
[
10.03284598,
7.02393358,
3.69145011
],
[
8.48700112,
10.58949753,
4.15502418
],
[
0.95968459,
1.00742392,
10.00726181
],
[
3.03579663,
10.6940813,
10.34582823
],
[
9.95190937,
6.2756284,
8.87019418
],
[
9.65299581,
4.73378796,
5.97746712
],
[
8.38115037,
6.5838434,
1.46094642
],
[
6.21394477,
9.79288416,
1.45161721
],
[
6.23496018,
5.34985281,
2.99014262
],
[
5.06816732,
7.91585635,
3.33896375
],
[
2.2319038,
9.10388442,
5.16990102
],
[
9.13763594,
0.75816654,
9.86923774
],
[
6.4576058,
6.10930662,
11.26028208
],
[
4.72242182,
8.76483378,
6.36922839
],
[
0.34192857,
10.76113751,
8.19634567
],
[
4.87327252,
4.31370837,
9.5302237
],
[
2.15430906,
1.41856506,
3.93748411
],
[
1.46847876,
2.76183857,
7.73642877
],
[
0.23856625,
6.32045105,
0.62958644
],
[
3.59106156,
0.17316936,
1.33381413
],
[
5.99170191,
1.02356807,
2.55470027
],
[
4.53558494,
1.71866255,
5.15004202
],
[
6.72718035,
6.90251116,
8.35403286
],
[
5.87067228,
0.53706242,
10.53143426
],
[
3.77610542,
6.28883978,
4.9972032
],
[
0.41572893,
1.00553834,
6.19896721
],
[
1.86323487,
7.4147793,
3.00873215
],
[
8.78679849,
4.24797749,
2.76751388
],
[
10.53836319,
3.12805543,
9.49844079
],
[
2.78939951,
2.67206547,
1.7639999
],
[
7.6515173,
3.03010863,
11.13212197
],
[
0.37455372,
2.12634421,
0.98317755
],
[
4.21175136,
10.6189035,
4.03202491
],
[
8.38706031,
2.03660862,
5.00463629
],
[
5.47132452,
8.49782469,
10.7217901
],
[
6.52135956,
2.29022028,
8.47771848
],
[
3.91236061,
3.13435749,
7.27156347
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_470"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6830863386074276545899551
|
683086338607427654589955195326209034230905238993991042158121066956563276017943988396892525585253756352419943104808605019388867533837514218503998279062224
| 2025-04-16T17:11:55
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.085882
|
[
[
-0.37683836,
0.22737657,
-0.67789636
],
[
0.15150963,
0.01097463,
-0.44056447
],
[
0.4388706,
0.45205915,
-1.77502462
],
[
-0.99121714,
-0.58845451,
1.37399988
],
[
-0.25472172,
0.14161892,
0.04532179
],
[
-0.32955796,
-0.17727224,
-0.09700936
],
[
-0.03387762,
-0.44613906,
-1.10763186
],
[
0.5861987,
-0.95685256,
0.42295906
],
[
-1.04752872,
1.36664526,
0.66371768
],
[
0.18379937,
0.53804166,
0.87251967
],
[
1.6510786,
0.68231902,
1.74794404
],
[
-0.04552062,
0.44329418,
-0.68555462
],
[
0.51553307,
0.23498594,
-0.18621342
],
[
2.67271732,
-0.12860447,
0.87514313
],
[
0.97488126,
-0.3937977,
-0.08157958
],
[
-1.07268709,
0.24031563,
0.0481164
],
[
-0.85587363,
0.93248514,
-1.09882108
],
[
0.19468474,
-0.03573056,
0.04466627
],
[
0.72707827,
-0.62652259,
-0.35205087
],
[
-0.21638138,
0.77008883,
-1.22274769
],
[
0.0501702,
0.14927091,
0.14363384
],
[
-1.32415023,
0.19199584,
-0.04325667
],
[
-0.23106796,
-0.59411619,
-0.41801288
],
[
0.8736905,
1.42067057,
-0.95209437
],
[
0.43351707,
1.03619319,
-0.21974129
],
[
0.14501102,
-0.87894508,
0.50998312
],
[
-0.31777675,
-0.15246563,
0.72047731
],
[
0.1862889,
-0.30132866,
1.28144298
],
[
-0.25941102,
-0.2375806,
-0.04348468
],
[
-0.96763751,
0.01131685,
0.09779997
],
[
0.16941992,
-1.00410222,
0.55612546
],
[
-0.26175144,
-1.01512534,
0.36749393
],
[
0.04033336,
0.45802099,
0.10566012
],
[
0.17930748,
0.19418982,
-0.7150224
],
[
0.03490293,
-0.36714358,
-0.14673026
],
[
0.1915999,
0.28669832,
0.41879159
],
[
0.6532865,
0.54683667,
-1.85561416
],
[
0.23396188,
1.20423514,
0.16664049
],
[
0.36603837,
0.55288585,
-0.45766366
],
[
-0.6208711,
-0.00188008,
-0.11045297
],
[
1.01944718,
-0.35784239,
0.84015307
],
[
-0.29264954,
1.10525192,
0.26292199
],
[
-0.31099688,
0.60301093,
0.46511894
],
[
-0.77418312,
-0.3964288,
0.19261209
],
[
-0.05757177,
-0.00229336,
-0.99762565
],
[
0.0398452,
-0.11310183,
0.73492186
],
[
0.680593,
-0.22201752,
-0.52313012
],
[
0.11927963,
0.51833812,
0.26717121
],
[
-0.51639903,
-0.57120325,
0.77878884
],
[
0.09960132,
0.25995866,
0.112194
],
[
-0.22509841,
-0.03659093,
-0.51873799
],
[
-0.43740976,
-0.11035644,
-0.22937971
],
[
0.36869575,
0.96506673,
-0.18227636
],
[
-0.40701999,
0.07239387,
-0.21768886
],
[
-0.1574667,
-0.3891131,
0.19904396
],
[
0.17610792,
-0.67016599,
-0.55029539
],
[
-0.56082912,
-0.09099885,
-0.08770109
],
[
0.15927305,
-0.28344237,
0.03813491
],
[
0.84406928,
0.22541866,
0.19183921
],
[
-0.36943772,
-0.83058594,
-0.77901278
],
[
0.42051544,
0.0680158,
0.47579338
],
[
-0.45969676,
0.46379828,
-0.24979966
],
[
-0.06559872,
0.09247544,
0.44263435
],
[
1.35812131,
-0.2083158,
-0.9020385
],
[
-0.51849696,
-0.41288289,
-0.31116893
],
[
0.44425521,
-0.39111456,
0.18454742
],
[
0.07322868,
-0.36986719,
-0.38353907
],
[
0.5315444,
-0.50787271,
-0.13252022
],
[
-0.50537532,
-0.45707466,
0.13701983
],
[
0.28264721,
-0.46460903,
-0.81012227
],
[
0.05243988,
-0.53756401,
0.34262831
],
[
-0.43025013,
0.81828052,
-0.42954612
],
[
-0.61365402,
-0.41456863,
0.44275255
],
[
-0.55550051,
0.59614241,
0.08314727
],
[
-0.72858107,
0.70419288,
-0.349058
],
[
0.19316927,
-0.59208578,
0.12983092
],
[
0.03195716,
-0.15729406,
0.48507377
],
[
0.82250524,
0.00092302,
0.35133858
],
[
0.36179114,
-0.60861852,
-0.753331
],
[
-0.97567158,
0.17923873,
-0.05533344
],
[
-0.19386835,
0.55529186,
-0.39035078
],
[
-0.49605137,
-0.27503448,
0.35883599
],
[
-0.44802302,
-0.18266257,
-0.17353403
],
[
-0.21515372,
-0.62470737,
0.02374014
],
[
0.43357544,
-0.35099381,
0.53401414
],
[
-0.68998036,
-0.40339413,
0.94853098
],
[
0.16885878,
-0.40166822,
0.41655746
],
[
0.29814202,
-0.13257609,
0.04417745
],
[
-0.34199331,
0.47794546,
-0.27454716
],
[
0.97292837,
-0.09912,
0.3424769
],
[
0.13664647,
-0.001944,
0.01744446
],
[
-0.22196072,
-0.59360332,
0.05870143
],
[
0.49696256,
0.73739485,
0.26354537
],
[
-0.09168937,
-0.4840525,
0.80132927
],
[
-0.12568845,
-0.10464915,
-0.40248752
],
[
-1.23193502,
0.19724518,
0.85745353
]
] |
[
[
0.05622037893364322,
-0.0009719373069009396,
0.0013630742089530308
],
[
-0.0009719373069009396,
0.03845585902335494,
0.006622041129711635
],
[
0.0013630742089530308,
0.006622041129711635,
0.042800743500900296
]
] | true
| null | null | null | null | null | 2.815286
| 0.906183
| null |
CO_5878319061027373792787447
|
5878319061027373792787447761281498940536426448702277743144768537990340883582728091236311978359009481707067310329815763464906265286639905870449980365327460
|
7749570597502162672852367735864446261502456194581686814034100787415469521799960967601653062153886105663894110515219183955427060485189551697822998898163699
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.21342996,
1.39573307,
8.36249196
],
[
0.91199703,
10.25823652,
6.35707303
],
[
2.05381719,
5.59203783,
4.02097622
],
[
2.28588163,
7.21824875,
0.88945474
],
[
11.15723743,
5.06796542,
10.19325804
],
[
9.17448587,
8.50269493,
4.82907402
],
[
7.58302405,
0.53412625,
8.46512398
],
[
5.89964704,
2.6837442,
6.32862917
],
[
9.73699934,
2.2344807,
11.2726902
],
[
9.52358367,
0.66350066,
5.31547125
],
[
1.33905416,
9.96010664,
9.62305827
],
[
5.93539212,
6.57279369,
4.54207927
],
[
4.5237416,
10.8180676,
6.04883027
],
[
5.92659121,
2.70327476,
10.21977032
],
[
5.16599584,
6.52939312,
9.65922797
],
[
10.96957588,
6.05740425,
7.07781851
],
[
7.26569272,
4.77659452,
1.3772267
],
[
4.02874376,
1.10367117,
2.98637566
],
[
8.33805797,
7.99724875,
8.33313992
],
[
10.27150264,
5.88289245,
2.16184423
],
[
2.43387208,
2.06410872,
5.86338443
],
[
4.32016338,
9.72537023,
0.18791805
],
[
0.71009129,
2.60244141,
3.0672546
],
[
9.46398684,
10.22115626,
11.30712116
],
[
2.88027939,
7.54565749,
6.69105743
],
[
2.47723888,
1.2973537,
11.32078675
],
[
2.89033324,
4.2550375,
8.43373773
],
[
3.62523432,
4.2495029,
0.47357173
],
[
7.29159468,
8.02430655,
0.46210905
],
[
7.4789577,
10.92471527,
2.33984303
],
[
3.5501791,
8.68835489,
3.73060458
],
[
8.6209785,
3.87187174,
4.8038158
],
[
0.99300344,
5.2257224,
8.38075077
],
[
7.56865659,
7.37505008,
5.31472361
],
[
5.99804895,
0.53425564,
7.00919984
],
[
10.4864215,
10.08006392,
5.30105496
],
[
3.58545864,
8.62102563,
1.75794176
],
[
0.27802991,
4.5859329,
3.02024637
],
[
10.23197293,
2.13988994,
4.14695097
],
[
3.72881281,
6.25372565,
8.08463539
],
[
9.71046054,
7.73784486,
6.68254781
],
[
7.91559781,
9.84047394,
7.94126332
],
[
1.34934377,
6.24290525,
5.88548431
],
[
8.58213525,
8.66107344,
10.30837806
],
[
9.31565922,
1.10014508,
7.39499326
],
[
1.66112973,
8.74183558,
7.78659172
],
[
3.60661998,
6.22671997,
11.12671199
],
[
2.70585438,
0.03174325,
6.60586623
],
[
10.0792908,
4.40536444,
0.39385066
],
[
1.98867884,
3.65700533,
4.66237905
],
[
2.07837863,
3.94779627,
10.44420771
],
[
4.07381929,
2.16780629,
10.70790313
],
[
8.82304931,
0.46312248,
1.15382936
],
[
5.5456278,
3.75125598,
0.88717149
],
[
8.6213424,
9.26628968,
1.51435902
],
[
0.02818011,
10.03071399,
11.19536126
],
[
3.02745128,
5.26028252,
2.14333503
],
[
2.37010087,
8.60463347,
10.78649214
],
[
6.6335373,
4.3413927,
5.30987763
],
[
10.21612538,
7.34320407,
3.67509137
],
[
8.28084067,
10.48892907,
4.14188111
],
[
1.12393883,
0.77935643,
9.88110137
],
[
3.21785629,
10.866456,
10.17223945
],
[
9.86847062,
6.2503167,
9.04935789
],
[
9.94183252,
4.76089029,
6.05784689
],
[
8.46988715,
6.61213646,
1.35222317
],
[
6.16544806,
9.77489487,
1.1829445
],
[
6.17809467,
5.73935961,
2.81538067
],
[
5.5183152,
8.32009983,
3.72079557
],
[
2.06582017,
9.00140092,
5.28358162
],
[
9.46902837,
0.66799895,
9.9140792
],
[
6.57866217,
6.07956122,
11.19287941
],
[
4.48151115,
8.8812712,
6.37268809
],
[
0.06627765,
10.59075511,
8.16394701
],
[
4.76729228,
4.36247223,
9.6286332
],
[
1.98744924,
1.28997941,
3.93310513
],
[
1.65356023,
2.70952935,
7.65527667
],
[
0.28578804,
6.44079966,
0.47177146
],
[
3.38235015,
0.04409008,
1.40437094
],
[
6.0542697,
0.9239701,
2.6889124
],
[
4.44848471,
1.5796374,
5.15240004
],
[
6.71555657,
6.98077694,
8.38652057
],
[
6.62588566,
0.77612082,
10.14688607
],
[
3.76033672,
6.70224684,
4.85977948
],
[
0.2706819,
1.01969156,
6.16952907
],
[
1.88549654,
7.38767075,
2.92495091
],
[
8.74595795,
4.53970765,
2.91404757
],
[
10.61215256,
3.04688396,
9.56878315
],
[
2.86060291,
2.51080483,
1.75532453
],
[
7.75522631,
3.11747986,
11.2493392
],
[
0.04914408,
1.99624483,
1.22804087
],
[
4.0814869,
10.65441246,
4.04438919
],
[
7.8252094,
2.00244843,
5.24900939
],
[
5.4313405,
8.44948637,
10.37029304
],
[
6.69971072,
2.65392833,
8.25644113
],
[
4.10742047,
3.42670353,
6.86520034
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2574"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6827239038402308671554440
|
6827239038402308671554440844186900328195207836143399292371137125143847535411695470204288291548149001951242150325977413760793909712641804393032124661518599
| 2025-04-16T18:29:58
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.832097
|
[
[
-0.72087555,
0.2004118,
-1.31250128
],
[
0.09369051,
0.00186851,
-2.2827263
],
[
0.25220961,
0.63229889,
0.41294135
],
[
-0.45821915,
1.95545754,
0.15730497
],
[
0.34904152,
0.23634771,
0.60527717
],
[
-1.56927424,
-0.49663252,
1.42875075
],
[
0.57552037,
-0.7242842,
0.11080767
],
[
0.90640671,
-0.49305556,
-1.07756563
],
[
-0.66572598,
-0.095792,
-0.90756803
],
[
-0.14033989,
0.10654732,
0.48367267
],
[
0.17880385,
0.10261349,
0.20950772
],
[
0.60492537,
1.05827605,
-0.38978971
],
[
0.11806658,
-1.17818446,
0.10098422
],
[
-0.19791877,
0.18498623,
0.55961361
],
[
-0.43641191,
0.47385012,
-0.73958155
],
[
0.07552262,
0.05109971,
0.34011888
],
[
0.54877465,
0.11313189,
1.64316689
],
[
-0.17258807,
-1.09788789,
-0.29400132
],
[
0.89387841,
0.29551312,
0.25182433
],
[
-0.11502583,
-0.21898266,
-0.94752223
],
[
-1.09706293,
-0.92106269,
-1.12851235
],
[
0.47549651,
-1.1584922,
1.33571864
],
[
-0.69071301,
-0.11810695,
0.11865522
],
[
0.9243015,
1.00824322,
-1.32519956
],
[
-0.56719901,
0.18681466,
1.16711557
],
[
0.03780024,
0.78867189,
0.00202845
],
[
-0.40148988,
-0.74031537,
1.13394447
],
[
-0.69762157,
-1.02434483,
-1.35470975
],
[
-0.38920653,
-0.82302804,
0.1107291
],
[
0.08626769,
-1.21956611,
0.69050265
],
[
1.54017546,
0.94835517,
-0.44948909
],
[
0.7855906,
0.33975718,
1.18611589
],
[
0.09128836,
-0.23716098,
0.81394492
],
[
-0.05751218,
-0.21528722,
-0.69779089
],
[
-0.09653455,
0.33005472,
0.30706574
],
[
-0.35975688,
-0.3800691,
0.04796861
],
[
-0.22033138,
-0.03452384,
0.71924345
],
[
1.15182027,
0.37829749,
-0.40629132
],
[
1.11869537,
-0.52920223,
-0.62559255
],
[
-0.56138159,
0.43713352,
-1.04490119
],
[
-0.30684734,
0.49815914,
0.20935491
],
[
-0.72976992,
0.83662596,
-0.27409
],
[
0.414546,
-0.39263021,
-0.42945023
],
[
-0.32678007,
-0.30978929,
-0.21199349
],
[
0.49227499,
-0.14809466,
-0.31513836
],
[
-0.35405337,
0.6261194,
-0.25057016
],
[
1.33981211,
0.2089554,
-0.64570553
],
[
0.36941584,
0.9223368,
0.17751804
],
[
-0.4929089,
0.30922287,
-0.2261507
],
[
0.17101542,
-0.79226762,
0.27933659
],
[
-0.76716433,
0.13247464,
-0.89362643
],
[
0.94543116,
0.38853377,
0.17686322
],
[
-0.41438253,
-0.38646129,
0.81899826
],
[
-0.10881646,
-0.2254228,
-0.07719863
],
[
-0.86898933,
0.37994418,
0.42538691
],
[
-1.00765864,
0.02259229,
0.32124073
],
[
-0.59789674,
-0.38034311,
0.07336271
],
[
-0.21671766,
-0.06896261,
-0.03558852
],
[
-0.4324537,
0.23734409,
0.13203136
],
[
0.37702368,
0.18666609,
0.08870509
],
[
0.08876998,
0.56561904,
-0.41925608
],
[
1.3064059,
0.22789381,
1.32350118
],
[
-0.32243676,
-1.00565242,
-0.25695585
],
[
-0.26686235,
-0.65222024,
-0.20843816
],
[
-0.19160864,
0.33310768,
-0.31563817
],
[
1.01336512,
-1.08806549,
0.51582866
],
[
1.11533532,
0.62429398,
-0.58877916
],
[
0.57934037,
-0.42350141,
-0.7621216
],
[
-1.02513149,
-0.48419018,
0.46798778
],
[
0.64609292,
-0.32457609,
0.15155952
],
[
-0.24338911,
-0.04500707,
0.44059193
],
[
-0.20793806,
0.38983929,
-0.47598856
],
[
-0.31622919,
1.14906588,
-0.36191387
],
[
-0.12668756,
-0.7411679,
0.74660938
],
[
1.03571633,
0.2287997,
0.11162776
],
[
0.18563855,
1.14182788,
-0.66776247
],
[
0.12481867,
0.62705795,
-0.40313796
],
[
0.19285725,
-0.13721484,
-0.28234211
],
[
-0.35389213,
0.00913795,
-0.26559428
],
[
0.05447205,
0.55642387,
-0.23345691
],
[
0.06853184,
0.01458432,
0.7191424
],
[
-0.05735846,
-0.18518259,
-0.08273175
],
[
-0.07817964,
-1.01387147,
-0.14709599
],
[
0.35439682,
-0.22782507,
-0.47702259
],
[
-0.26907409,
0.09666339,
0.10712222
],
[
-0.97959024,
-0.9297505,
0.2123424
],
[
-0.68651026,
0.03196657,
-0.63338011
],
[
-0.02596877,
0.31162423,
-0.2260081
],
[
-0.20874412,
0.60253759,
0.75260189
],
[
0.77018251,
0.79555475,
0.33123392
],
[
0.74886949,
-0.01715095,
0.77752127
],
[
-0.21864071,
-0.41663802,
0.6518328
],
[
-0.44478889,
-0.14749973,
0.20026376
],
[
0.07638525,
-0.41051336,
0.46618064
],
[
-0.15930497,
0.01404037,
0.32897547
],
[
-0.71356736,
0.40352973,
0.09170616
]
] |
[
[
0.04473967402183679,
0.0010675568459774145,
-0.001310130495445562
],
[
0.0010675568459774145,
0.035827762117348706,
0.0032042202422331093
],
[
-0.001310130495445562,
0.0032042202422331093,
0.03225626249258025
]
] | true
| null | null | null | null | null | 2.284649
| 0.982669
| null |
CO_1091668989991097620479446
|
10916689899910976204794461062021594403189044028295491105907715029848328694612423139460002118250981332643998283864406699487749620620793405393130666104102362
|
9214746125275254367082801177737176042450908454429025111199954077619609347500244717342227243787643982889764050558221489665294515256215751432706036794178264
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22417559,
1.38194262,
8.60010097
],
[
1.01744253,
10.28785911,
6.57616275
],
[
1.72721931,
5.61816899,
4.05305245
],
[
2.2900202,
7.0511816,
0.98830791
],
[
11.28727417,
5.03189678,
10.15971101
],
[
9.34850608,
8.63350513,
4.63915947
],
[
7.43858632,
0.46227175,
8.15547364
],
[
5.83439189,
2.69470622,
6.28748681
],
[
9.68890482,
2.3836654,
0.13032167
],
[
9.67969424,
0.73587304,
5.41937332
],
[
1.51335182,
9.8919331,
9.67872692
],
[
5.96065192,
6.56724334,
4.55206106
],
[
4.48278731,
10.70786472,
5.8795568
],
[
5.99110349,
2.72096608,
10.08574853
],
[
5.22034222,
6.49715114,
9.69077817
],
[
10.84478597,
5.94751972,
6.99216473
],
[
7.10139225,
4.89229122,
1.23450143
],
[
3.94741548,
1.09759083,
3.03747896
],
[
8.44547707,
7.9358879,
8.2459256
],
[
10.11217165,
5.92100642,
2.03527196
],
[
2.46875463,
2.15258923,
6.12848574
],
[
4.23949505,
9.68633256,
0.0616416
],
[
0.69240756,
2.60276408,
3.21847783
],
[
9.64787463,
10.28810496,
11.25554531
],
[
2.97156023,
7.56834378,
6.67402991
],
[
2.61455553,
1.14882329,
11.25811043
],
[
2.89791826,
4.29942962,
8.59154432
],
[
3.57333353,
4.23856252,
0.76962128
],
[
7.2925032,
8.25242797,
0.37080035
],
[
7.44271163,
11.05323714,
2.24764689
],
[
3.42618317,
8.496371,
3.6861387
],
[
8.58594005,
3.74551608,
4.66693183
],
[
1.00959341,
5.16783859,
8.22620754
],
[
7.65949025,
7.5655336,
5.12768111
],
[
6.01873592,
0.39641023,
6.68819162
],
[
10.66416777,
10.19083986,
5.37918638
],
[
3.6248379,
8.53443444,
1.62360739
],
[
0.05149893,
4.71128,
3.23917907
],
[
10.2472276,
2.3373545,
4.30308556
],
[
3.66275439,
6.2746425,
8.23835282
],
[
9.82292741,
7.66230859,
6.59222103
],
[
8.03766897,
9.80909256,
7.91417844
],
[
1.11452692,
6.5036943,
5.8573272
],
[
8.63283385,
8.8078531,
10.24964351
],
[
9.21629022,
1.09392946,
7.38733641
],
[
1.85181786,
8.75758014,
7.94042901
],
[
3.63832403,
6.09814339,
11.28966572
],
[
2.81046239,
0.03023427,
6.67540883
],
[
10.08743028,
4.4363792,
0.4283147
],
[
1.93535393,
3.7441869,
4.80245048
],
[
2.04061214,
4.19589656,
10.60055064
],
[
3.93738135,
2.22565906,
10.42515967
],
[
8.75241036,
0.66711479,
1.0228431
],
[
5.4681467,
3.74992419,
0.85392867
],
[
8.72159681,
9.3926178,
1.42135179
],
[
0.18453074,
9.70286623,
11.12983623
],
[
2.88231905,
5.30465504,
2.2909695
],
[
2.59653543,
8.5131845,
10.73986549
],
[
6.70640807,
4.29038649,
5.38062501
],
[
10.114743,
7.38810342,
3.38853903
],
[
8.43893074,
10.4865237,
4.05443227
],
[
1.04572245,
0.69426266,
10.03204725
],
[
3.30831799,
10.94231958,
10.08639238
],
[
10.15288949,
6.40839227,
8.9656682
],
[
9.77442243,
4.55573942,
6.09085033
],
[
8.31665067,
6.75128578,
1.28233468
],
[
6.10718618,
9.70730016,
1.28316843
],
[
6.09785799,
5.58687552,
2.90386752
],
[
5.44165764,
8.20352872,
3.66509678
],
[
2.13587814,
9.04831637,
5.29998251
],
[
9.73422178,
0.70918832,
10.03308719
],
[
6.46402795,
6.19326573,
11.23040095
],
[
4.58257663,
8.75495679,
6.51236186
],
[
0.09664651,
10.63663628,
8.26892255
],
[
4.75528216,
4.41796267,
9.54248986
],
[
1.85250874,
1.17353655,
4.09307556
],
[
1.77518681,
2.52331129,
8.02819746
],
[
0.35017637,
6.4056802,
0.58074339
],
[
3.62678601,
11.32105005,
1.2861055
],
[
5.92878246,
0.87030859,
2.75238893
],
[
4.35963996,
1.72864491,
4.99532499
],
[
6.82761489,
6.89815914,
8.49519386
],
[
6.59120942,
0.85261296,
9.90854902
],
[
3.65532663,
6.61997617,
4.93853108
],
[
0.38404992,
1.06539689,
6.40348635
],
[
1.83730652,
7.47238486,
2.99367347
],
[
8.71234,
4.50545173,
2.80579756
],
[
10.72018606,
3.08271117,
9.72981935
],
[
2.81300191,
2.40179665,
1.68500789
],
[
7.66766984,
3.13376077,
11.18874922
],
[
11.16730204,
2.08641242,
1.45099001
],
[
4.01065613,
10.57088807,
3.91575369
],
[
7.91475025,
1.94206918,
5.1907415
],
[
5.52353959,
8.50021024,
10.33442402
],
[
6.68520674,
2.62399407,
8.07426591
],
[
4.0462912,
3.2925212,
7.0282958
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3197"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6827865324725498750072736
|
6827865324725498750072736187597260233221478475515188312248148352989157036123223591319027563164738435796874939917015680117635514930463413245479645202448510
| 2025-04-16T21:12:08
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.154316
|
[
[
0.02464737,
-1.00213986,
-0.83566176
],
[
-1.15477747,
0.11694313,
0.05116815
],
[
-0.60828544,
-0.01223204,
0.44159782
],
[
-1.29164403,
-0.21304685,
-0.02475512
],
[
-0.97197485,
0.24154114,
-0.50485882
],
[
0.77105724,
0.35393362,
-0.63079604
],
[
1.15666408,
-1.00220737,
-2.02614409
],
[
-0.02938037,
-0.04128905,
0.40950878
],
[
-0.39504937,
0.40476617,
0.63832499
],
[
0.31379069,
0.67425051,
0.56166125
],
[
0.2200828,
0.84299733,
-0.23868981
],
[
-0.1450247,
-1.1292264,
-0.37000015
],
[
0.34805128,
0.87766336,
0.67430024
],
[
-0.82438538,
-0.11275231,
-0.09938807
],
[
0.89977429,
0.61853127,
0.47611083
],
[
-0.99510152,
-1.4451611,
-0.61100522
],
[
1.41424734,
0.13513957,
-0.25875596
],
[
0.79118344,
-0.17288957,
-0.62727789
],
[
1.90581173,
0.62279256,
-1.61986594
],
[
-1.59954378,
0.17645585,
-0.48480828
],
[
-0.31424334,
-0.14355537,
0.2654843
],
[
0.97553549,
0.51563604,
-0.76628387
],
[
-0.86050316,
-0.60741282,
0.32926819
],
[
0.15447143,
0.24308312,
0.45848745
],
[
-0.80605206,
0.32004915,
0.3646643
],
[
0.7230779,
0.05475227,
0.17673895
],
[
0.36273643,
0.38902171,
-0.29214094
],
[
0.32224824,
-1.52866853,
-0.78073354
],
[
0.59815129,
-0.35367613,
0.05564013
],
[
0.93560956,
-1.38571155,
-0.5947499
],
[
0.03260105,
-0.87919162,
0.02613705
],
[
0.44988516,
-0.26536867,
-0.06778558
],
[
0.87162892,
0.23811746,
0.59909834
],
[
-0.17478096,
-0.29508377,
0.21895098
],
[
0.31498767,
-0.63352635,
-0.46840107
],
[
-0.28854327,
-0.8008464,
-0.56012334
],
[
-0.52594906,
-0.75334741,
0.91222842
],
[
-0.06044547,
0.99190856,
-0.47204847
],
[
0.41247601,
0.15664259,
-0.04578279
],
[
-0.86843494,
-0.08300006,
-0.47801485
],
[
0.44630386,
-0.33274997,
1.10306957
],
[
-0.44362962,
0.02222283,
0.26994127
],
[
0.43512455,
0.40703281,
-0.37016928
],
[
0.16758866,
0.71494542,
0.62035716
],
[
0.72770359,
0.0169238,
0.01096939
],
[
0.6262681,
-0.62064641,
-0.31243675
],
[
-0.82072428,
0.6847351,
0.76443603
],
[
0.50744731,
-0.15534692,
-0.155588
],
[
0.82692039,
0.05173568,
-0.02726868
],
[
-0.12361265,
1.17058979,
-0.78243575
],
[
-0.51881174,
0.00913172,
-0.49815034
],
[
-0.6978616,
0.08785601,
0.43504664
],
[
0.03827773,
0.45170864,
0.34187183
],
[
-0.70309689,
0.58930246,
0.44870075
],
[
0.663719,
-0.13919985,
0.45677699
],
[
-0.05182539,
-0.09129754,
-0.06597737
],
[
0.27572106,
0.17984,
-0.09744405
],
[
-1.01866439,
-0.31171139,
-0.26545458
],
[
0.46243967,
-0.06062117,
0.89708372
],
[
-0.06461252,
0.1585479,
-0.1292779
],
[
-0.06321536,
-0.57686951,
-0.43901334
],
[
-0.56597005,
0.41862521,
-0.1078077
],
[
0.13728714,
-0.47996482,
-0.52713401
],
[
0.17013123,
0.18349754,
-0.31112628
],
[
0.15808535,
-0.03364885,
0.20823457
],
[
0.91029544,
-0.07440562,
1.53339591
],
[
-0.84418936,
0.67024463,
0.16815731
],
[
-0.7644096,
0.65739742,
-0.1652629
],
[
-0.71026215,
1.2354409,
-0.68880605
],
[
0.85690872,
-0.24132754,
-0.06180791
],
[
0.57229279,
-0.14543421,
-1.06240103
],
[
-1.57761102,
0.08892792,
-0.50665528
],
[
-0.23894196,
-0.44994968,
-0.31002153
],
[
-0.82247631,
1.09057669,
0.24781791
],
[
-0.31653272,
-1.08878215,
-0.19285224
],
[
0.53040357,
-0.93833316,
-0.3800926
],
[
-0.76731716,
-0.9981469,
0.96031421
],
[
1.12672873,
-0.52502269,
0.55352359
],
[
0.07053587,
-0.0464787,
0.59812497
],
[
-1.66661989,
0.50152139,
0.55666984
],
[
-0.11086693,
-0.07915175,
-0.28642486
],
[
-0.97428434,
-0.58837422,
-0.4550143
],
[
-0.64836008,
0.62777356,
1.7579559
],
[
-0.73107325,
-0.37209033,
0.569733
],
[
0.23347449,
0.49449239,
0.7704024
],
[
0.70809843,
-0.29643541,
-0.62338182
],
[
0.01524533,
0.4011085,
-0.12459304
],
[
0.33697381,
0.23166205,
-0.02788957
],
[
0.47479607,
0.88207938,
0.82777397
],
[
0.30747122,
-0.1882561,
0.22118924
],
[
0.36288388,
0.05752461,
0.42578162
],
[
-0.3226944,
-0.07298269,
-0.40964161
],
[
-0.43329617,
1.20834065,
0.48623252
],
[
0.5270373,
-0.01083923,
0.18039017
],
[
0.6813082,
0.31503116,
-0.24564523
],
[
0.56090658,
0.22683327,
0.5924201
]
] |
[
[
0.04334642225357331,
-0.002201632875056368,
0.0017124755937519673
],
[
-0.002201632875056368,
0.02647777142623501,
0.00587432983218825
],
[
0.0017124755937519673,
0.00587432983218825,
0.02906620835394979
]
] | true
| null | null | null | null | null | 2.577587
| 0.991422
| null |
CO_1302013767778293251302464
|
13020137677782932513024647685826656180464792777121436627476912936179480563784596291611444969033640861093746260624562266672187735172744911752167070385506021
|
7966252470310972415429776170840360099606430958183316312682659133558637371341400672875691548518137982188024612985097139548876682825404996815070614138179836
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.19460694,
1.47455899,
8.42470671
],
[
1.06847162,
10.32975998,
6.44604422
],
[
2.02821353,
5.63586643,
4.14860475
],
[
2.43711324,
7.09804108,
1.09260356
],
[
11.27007489,
5.06471849,
10.27482729
],
[
9.23874596,
8.55875083,
4.81919284
],
[
7.48310092,
0.57033074,
8.25552898
],
[
5.83556393,
2.63985272,
6.17292941
],
[
9.63784922,
2.32178622,
11.30295279
],
[
9.63657023,
0.68368279,
5.30553388
],
[
1.37075061,
9.82697546,
9.76925321
],
[
6.06834089,
6.46386277,
4.50332586
],
[
4.49249662,
10.7121329,
6.03304367
],
[
6.05601218,
2.6959485,
10.10357999
],
[
5.19510859,
6.4113852,
9.61402238
],
[
10.90766951,
6.16029413,
7.13265932
],
[
7.26486872,
4.81650456,
1.20663651
],
[
3.86447445,
1.04541598,
2.99808203
],
[
8.27740227,
7.98613797,
8.39675399
],
[
10.28941398,
5.93823663,
2.06842551
],
[
2.45419616,
2.14552265,
5.92145643
],
[
4.1999991,
9.64552783,
0.22590581
],
[
0.68122609,
2.7218082,
2.99988263
],
[
9.29573088,
10.30472224,
11.05811043
],
[
2.9860045,
7.5891096,
6.81907445
],
[
2.60615343,
1.23174065,
11.12208274
],
[
2.8297198,
4.17031579,
8.59667027
],
[
3.6537508,
4.25140706,
0.68782442
],
[
7.13657379,
8.05489713,
0.47822625
],
[
7.38841057,
11.0684798,
2.32036108
],
[
3.55734572,
8.58916761,
3.77545329
],
[
8.66301929,
3.78437656,
4.73663519
],
[
0.91961106,
5.15322732,
8.38887304
],
[
7.65322432,
7.46091992,
5.03097501
],
[
5.88925207,
0.55059647,
6.87247255
],
[
10.5937869,
10.15616407,
5.50405786
],
[
3.75375629,
8.509695,
1.77733626
],
[
0.33201839,
4.71142603,
3.12362728
],
[
10.29082541,
2.26483042,
4.14854833
],
[
3.66617286,
6.2454561,
8.19625187
],
[
9.68544569,
7.78386277,
6.66038732
],
[
7.97812606,
9.91183029,
7.92236676
],
[
1.29671143,
6.38841204,
6.0081233
],
[
8.32639238,
8.59734687,
10.26445611
],
[
9.31420507,
1.16588582,
7.32028677
],
[
1.71029862,
8.72780189,
7.97654286
],
[
3.85892874,
6.11124986,
11.28316913
],
[
2.80253783,
0.15181938,
6.69013317
],
[
9.90647231,
4.4908101,
0.38797085
],
[
1.98611995,
3.72484487,
4.83497105
],
[
2.11713318,
4.11373488,
10.58191183
],
[
4.06765771,
2.14171286,
10.20702435
],
[
8.69381664,
0.58598909,
1.03304547
],
[
5.56315892,
3.62099106,
0.73354301
],
[
8.46565488,
9.41848759,
1.32861477
],
[
11.14005809,
9.73193174,
10.99559498
],
[
2.90081341,
5.23604317,
2.25081225
],
[
2.51814887,
8.51024516,
10.97048032
],
[
6.62104704,
4.28636926,
5.15955884
],
[
10.13176135,
7.33913631,
3.55443312
],
[
8.42190061,
10.644413,
4.14568762
],
[
1.02561714,
0.78630915,
10.02550115
],
[
3.14891302,
10.80328922,
10.19511314
],
[
10.04584777,
6.30465244,
9.0414578
],
[
9.80018708,
4.86210453,
6.02734502
],
[
8.45848622,
6.6253619,
1.20527323
],
[
6.11020358,
9.72747152,
1.21502752
],
[
6.33070429,
5.56148758,
2.79230316
],
[
5.48747378,
8.17036146,
3.87280982
],
[
2.19640163,
9.03672363,
5.33740175
],
[
9.39501774,
0.73979907,
9.95782158
],
[
6.75444219,
6.06861563,
11.04089937
],
[
4.51068327,
8.93534624,
6.82578313
],
[
0.25518115,
10.63777003,
8.2299856
],
[
4.8948577,
4.44022649,
9.52728391
],
[
1.97366412,
1.42289827,
3.89922886
],
[
1.63653803,
2.75387944,
7.72496338
],
[
0.34538001,
6.48207888,
0.50353284
],
[
3.41759627,
11.31166998,
1.28547059
],
[
5.94507242,
0.98326512,
2.5150959
],
[
4.41900783,
1.70434891,
4.96297141
],
[
6.70865778,
6.9789326,
8.37524337
],
[
6.55195026,
0.67476575,
9.87452423
],
[
3.82512748,
6.64385569,
4.90579491
],
[
0.39567528,
1.0015074,
6.15590404
],
[
1.80884906,
7.44392729,
3.11031166
],
[
8.79921058,
4.42405129,
2.85509267
],
[
10.66299528,
3.0611729,
9.64376925
],
[
2.74049041,
2.42112067,
1.52483432
],
[
7.77711569,
3.16671265,
11.09597118
],
[
11.16211594,
2.14645904,
1.30171241
],
[
4.10722096,
10.57104838,
4.04671277
],
[
7.89750984,
1.89505471,
5.16583598
],
[
5.32315631,
8.28948931,
10.53327554
],
[
6.57901893,
2.61723996,
8.10263771
],
[
3.95671127,
3.31041849,
6.88550731
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2125"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6827132947174652321042358
|
6827132947174652321042358132421386617077215407037214559150450098381177115955008039427658159186745450576360863887768182502557185557926992788432343263108252
| 2025-04-16T21:21:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.516298
|
[
[
1.17497213,
-0.55321479,
-0.86135047
],
[
0.73934002,
0.73324384,
-0.5538012
],
[
-0.25635962,
0.52652928,
0.20158868
],
[
0.95616816,
0.57752105,
-0.38438876
],
[
0.3676892,
0.56974212,
-1.7790226
],
[
0.83057126,
-0.31758558,
0.8114599
],
[
1.93799518,
0.01059051,
1.02391278
],
[
0.18355711,
0.41441266,
-0.32615053
],
[
-0.52709259,
1.23254037,
-0.25972457
],
[
-0.16849277,
-0.92144045,
0.19037071
],
[
-0.57120302,
-0.12111678,
-0.78835498
],
[
-0.26310226,
-0.93134199,
0.24389084
],
[
-1.62984238,
0.5296213,
0.83269473
],
[
1.29748094,
1.60991567,
-0.27746974
],
[
-0.27888447,
-0.89227677,
-1.07131857
],
[
-0.68191795,
1.35665418,
0.16870234
],
[
0.17766105,
0.94025971,
0.32765057
],
[
0.25172724,
1.66252131,
0.11242515
],
[
0.10607137,
0.40022655,
-1.80824673
],
[
-0.29334771,
0.19682206,
1.7267598
],
[
0.2228864,
-1.2151356,
0.91700882
],
[
-1.28971963,
-0.02964129,
0.89365452
],
[
-0.22922898,
-0.4184047,
-0.34354814
],
[
0.2901453,
0.21498405,
-0.74572782
],
[
-0.02189026,
-0.82722361,
0.15729478
],
[
-1.4955974,
1.02443031,
-0.00498641
],
[
0.60038897,
-1.1096611,
0.14488816
],
[
-0.52890375,
-0.83957734,
-0.85515431
],
[
-0.48118948,
-2.21311676,
-0.42511072
],
[
-0.53955921,
1.26089726,
1.92261752
],
[
-1.99000652,
0.53818201,
-1.29999806
],
[
-0.27598367,
0.96760618,
0.4274409
],
[
-0.98634643,
0.1258196,
1.03676069
],
[
-0.0105591,
0.04597332,
0.34354146
],
[
-1.00050578,
0.92628453,
-0.82536884
],
[
-0.34427034,
0.09878511,
0.00094225
],
[
-0.4337528,
-0.28873223,
1.90292278
],
[
-0.01528852,
-0.08931232,
0.3228744
],
[
0.75045119,
-0.41322583,
-0.53862165
],
[
0.54422254,
0.56491054,
0.58167108
],
[
0.20907978,
-0.62624272,
-0.78352704
],
[
0.4046427,
-0.99757278,
0.74050399
],
[
0.21672005,
0.03591239,
-0.9291996
],
[
0.23018419,
0.09557375,
-0.08544641
],
[
0.2612287,
0.1771033,
0.1633578
],
[
-0.5953039,
-0.01293439,
1.01111979
],
[
0.08098625,
-0.78527043,
0.46175074
],
[
-0.43341202,
-0.86965941,
-0.03367201
],
[
-0.79541366,
-0.4459461,
0.28291468
],
[
-0.2770744,
1.77863408,
-0.59917993
],
[
-0.08402071,
0.07574393,
-0.11898645
],
[
0.29761683,
-1.27051141,
0.02326525
],
[
0.33560793,
0.14094711,
-0.88063629
],
[
-0.37754662,
-0.44925312,
0.08785306
],
[
1.04989377,
-0.37877122,
0.05443811
],
[
-0.07879616,
0.12338033,
0.4611857
],
[
0.12229636,
0.63341429,
-0.15258987
],
[
0.00865295,
0.19050078,
-0.62338917
],
[
-0.00235616,
0.74798523,
0.18030605
],
[
-0.15648073,
-0.08692016,
-0.16691705
],
[
-0.66533385,
-0.62563242,
-0.92103294
],
[
-0.01090925,
0.02890548,
-0.00120889
],
[
-0.06549763,
0.49893295,
-0.33848916
],
[
0.35906987,
-0.44489181,
0.6048593
],
[
-0.18101145,
-0.3290751,
-0.07160832
],
[
0.69042152,
0.05209335,
0.77966124
],
[
-0.93443635,
1.47886859,
1.09037527
],
[
0.243861,
0.54862137,
-0.88765012
],
[
1.07660004,
0.01318446,
0.37732907
],
[
0.38140249,
0.66401978,
-0.92596596
],
[
-0.70762769,
-0.2127289,
1.27809863
],
[
0.01848046,
-0.77922806,
-0.02166084
],
[
0.31019025,
0.15933186,
-0.18051883
],
[
-0.38407977,
-0.4290602,
0.98319508
],
[
0.41175965,
0.88025969,
-0.26944325
],
[
-0.96260725,
0.04720845,
-0.32501313
],
[
0.36235337,
0.89471165,
-0.19282383
],
[
0.70862466,
0.58919748,
-0.27431119
],
[
0.31577803,
-0.45888547,
0.34793299
],
[
0.59754895,
-1.02341015,
-0.15455066
],
[
0.59777009,
0.28716004,
0.3505939
],
[
-0.01536362,
-0.63458492,
0.22572925
],
[
0.00081867,
0.00954251,
0.00751025
],
[
-0.57216038,
-0.06766457,
-0.58670498
],
[
0.67722432,
-0.25912929,
-0.17616495
],
[
0.35831107,
-0.86025056,
-0.35815231
],
[
0.01855402,
0.16429568,
-0.4456145
],
[
-0.31261834,
-0.59239171,
-0.11882835
],
[
0.27672253,
0.41050932,
-0.23547223
],
[
0.029581,
-0.55998276,
0.06711388
],
[
0.32999909,
-0.21863532,
0.3662509
],
[
0.21250837,
-1.7389321,
0.55004734
],
[
-0.25901176,
-0.76545242,
0.01551476
],
[
0.3918202,
0.13135515,
-0.3879776
],
[
-0.44525588,
0.2978091,
-0.07666041
],
[
0.68720671,
-0.48528187,
-0.34996528
]
] |
[
[
0.010436579995562996,
-0.011048054315735526,
0.002308161635858518
],
[
-0.011048054315735526,
0.013053226790662703,
0.0041287713752164125
],
[
0.002308161635858518,
0.0041287713752164125,
0.018504893964309682
]
] | true
| null | null | null | null | null | 2.437162
| 1.056834
| null |
CO_2289929886480316669726365
|
228992988648031666972636583582736586501597671984592321548427099547539788241795290356033784175201178953377980543175454881398634597142542561067692113775402
|
11275911865993216639373112232674335333831799608383479625255687026281094383855232693585338034561278177601991393845163474388547435356351562866427978850198792
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.33839931,
1.71360289,
9.17897883
],
[
1.13105107,
10.41722695,
6.37916588
],
[
1.90121901,
5.62314595,
4.19296425
],
[
2.11565184,
7.05140956,
1.1203485
],
[
10.81026777,
5.3460181,
10.41091514
],
[
9.15526506,
8.68227805,
4.86317597
],
[
7.35353855,
0.04946958,
7.75519448
],
[
5.78884845,
2.56994645,
6.16857728
],
[
9.67051617,
2.45244733,
0.3020157
],
[
9.72737352,
0.71401381,
5.29029586
],
[
1.45856744,
9.98404439,
9.72670304
],
[
5.99356086,
6.39667785,
4.65066033
],
[
4.67131489,
10.1639571,
5.78510154
],
[
6.17146801,
2.86283245,
9.93244236
],
[
5.17966539,
6.47158035,
9.59461905
],
[
10.89372793,
5.90899018,
7.12296462
],
[
7.2455191,
4.94760458,
1.22008243
],
[
3.98682159,
0.93486709,
2.93385424
],
[
8.29121344,
7.81889137,
8.25202815
],
[
10.03932648,
6.08915373,
2.17662997
],
[
2.52637129,
2.12330676,
5.81857697
],
[
4.26559562,
9.47332771,
0.18352117
],
[
0.45507476,
2.81900963,
3.53296158
],
[
9.16739833,
10.63683942,
10.72875211
],
[
2.8714309,
7.64133974,
6.89024114
],
[
3.24275773,
1.11552846,
11.10530073
],
[
2.77432147,
4.23152392,
8.56046272
],
[
3.64047279,
4.23576061,
0.74975526
],
[
7.28193624,
8.24048107,
0.27385678
],
[
7.4792679,
10.96821441,
2.15835881
],
[
3.5870586,
8.42453904,
3.68264761
],
[
8.4911977,
3.88037219,
4.81417237
],
[
0.93729252,
5.24791472,
8.54507628
],
[
7.69564602,
7.3190889,
4.79224629
],
[
5.92047552,
0.18205173,
6.43097739
],
[
10.68379146,
10.06144551,
5.48354174
],
[
3.90576737,
8.09760263,
1.62171037
],
[
0.14645858,
4.93831265,
3.24304936
],
[
9.9300635,
2.53570265,
4.33114534
],
[
3.50997279,
6.1210778,
8.10803499
],
[
9.77687267,
7.69324438,
6.78267736
],
[
7.74895178,
9.51013266,
7.11974941
],
[
1.20816147,
6.39808589,
6.07519629
],
[
8.36733647,
8.68971251,
10.01490054
],
[
9.08719689,
0.69239884,
7.10231436
],
[
1.67728635,
8.94719638,
7.86226701
],
[
3.30232115,
6.10054854,
11.06310042
],
[
3.00763998,
0.1456935,
6.2908169
],
[
9.59202187,
4.78336925,
0.51263432
],
[
1.67905319,
3.74384418,
5.00664842
],
[
2.68021232,
3.27978033,
10.42936656
],
[
4.96285914,
1.57029619,
10.4215946
],
[
8.69894688,
0.81638672,
1.14128993
],
[
5.56248504,
4.02490656,
0.73116267
],
[
8.56405645,
9.63211681,
1.06048304
],
[
10.85937095,
9.80077281,
10.10375775
],
[
2.68787212,
5.08143207,
2.29987464
],
[
2.0613306,
8.70374869,
11.28276908
],
[
6.47929192,
4.43419033,
5.46998888
],
[
10.09131406,
7.64260264,
3.49507919
],
[
8.56450069,
10.68593603,
4.05397433
],
[
1.31834498,
0.67021048,
10.54125098
],
[
3.44117726,
10.5740932,
10.03732263
],
[
9.72194474,
6.25213091,
8.92853412
],
[
9.73960117,
4.72138675,
6.13113187
],
[
8.25505122,
6.85036803,
1.36819795
],
[
6.14819576,
9.62147462,
1.12158569
],
[
6.04226536,
5.59470266,
2.93713765
],
[
5.31786258,
8.52241695,
4.56214504
],
[
2.40015465,
8.94818353,
5.38457879
],
[
9.91752406,
1.17749476,
10.00357665
],
[
6.60116594,
6.2574541,
11.03864671
],
[
4.41360352,
8.8241638,
7.20098433
],
[
0.77364395,
0.02646277,
8.0765615
],
[
4.88646114,
4.3081263,
9.47392591
],
[
2.16381161,
1.63434803,
3.73163308
],
[
1.55158623,
2.58210951,
7.82951962
],
[
0.17247837,
6.39443868,
0.69631954
],
[
3.57521129,
11.13095967,
1.23119162
],
[
5.98271588,
0.93376201,
2.56105309
],
[
4.41246569,
1.95021263,
4.80998565
],
[
6.57101868,
6.90596293,
8.2127043
],
[
7.53362143,
11.16238841,
9.71850634
],
[
3.76994645,
6.55657804,
4.95979563
],
[
0.37568361,
1.13305402,
5.58019992
],
[
1.77043078,
7.47727164,
3.13754665
],
[
8.60188401,
4.65155162,
2.94693568
],
[
11.08288283,
3.41727531,
10.25314786
],
[
3.36209246,
2.31175266,
1.45577992
],
[
7.7916004,
3.29256233,
11.15168504
],
[
11.04233029,
2.51027427,
1.70688412
],
[
3.84373128,
10.5057044,
3.8177362
],
[
7.63729192,
2.18615382,
5.34293907
],
[
5.34620685,
8.29880062,
10.37874194
],
[
6.63286648,
2.16312787,
8.07740929
],
[
3.83739149,
3.34463963,
7.00199232
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4616"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6798617388216814620703258
|
6798617388216814620703258479407305609676018819296293036630997957909846587685114644645190175624226575808874380089881651058152011224743679560915333046445685
| 2025-04-16T17:32:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.759818
|
[
[
0.78869635,
0.11993952,
-0.09155678
],
[
1.22057281,
-1.27311116,
-2.75290571
],
[
-0.51319444,
0.42300246,
0.63760296
],
[
-1.38185326,
1.16146119,
0.10776661
],
[
0.15670956,
-0.52709523,
1.99943514
],
[
1.55785532,
-0.45014899,
0.72440259
],
[
-0.75103408,
1.10260998,
0.83695393
],
[
0.53216005,
-0.85187995,
-0.17730612
],
[
0.05495796,
0.03817766,
0.12072207
],
[
-0.186284,
-0.27619831,
0.55709018
],
[
-0.2688025,
-0.71022996,
-0.78468502
],
[
0.23155308,
0.75462561,
-0.51811094
],
[
-1.04206468,
0.65367512,
-0.52769897
],
[
0.80762023,
0.31465631,
0.46760057
],
[
-0.19275341,
1.51092131,
-0.36373926
],
[
-0.10762087,
0.76518078,
-2.32436399
],
[
0.26827263,
-0.49438751,
0.86107877
],
[
-1.77569011,
-0.75392036,
-0.15059511
],
[
0.23753573,
-0.17705957,
-1.65290964
],
[
0.43859559,
-0.36625422,
0.5525698
],
[
-0.50696923,
-0.08719358,
1.59709406
],
[
1.77441045,
1.75210951,
0.77852268
],
[
-1.92715046,
0.36809139,
-1.02827089
],
[
-0.28294197,
0.37667352,
0.36696799
],
[
-0.32679694,
-0.54106257,
-1.15850718
],
[
-1.15358344,
0.49030403,
0.64250107
],
[
-0.78012188,
-1.36600997,
-0.24527595
],
[
0.20041543,
-0.70997248,
0.50331923
],
[
0.25392665,
0.9642849,
-0.27413201
],
[
-1.13718794,
1.08818801,
-1.08361571
],
[
-0.30161028,
-0.12007425,
-0.41366806
],
[
0.06498758,
0.57853207,
-0.68877551
],
[
0.60765775,
-0.51251463,
0.63987384
],
[
-0.90087738,
-0.37645292,
-0.40270476
],
[
0.40997597,
0.48503333,
-0.25095088
],
[
0.03337292,
-0.12493025,
-0.00159638
],
[
-0.30433426,
-1.0068426,
-0.41112399
],
[
-0.45671407,
0.47272542,
-0.81851156
],
[
0.08054974,
0.24075384,
-0.40436388
],
[
0.21523448,
-0.45450159,
0.97714576
],
[
-0.87115394,
0.3594994,
-0.10469629
],
[
0.24172086,
-0.4283398,
-0.25268369
],
[
0.42048638,
0.53188123,
-0.31134411
],
[
-0.19436056,
-0.12472166,
0.60356876
],
[
-0.48784836,
0.22086352,
-0.16888637
],
[
-0.43460796,
0.60826528,
1.02507969
],
[
0.13616918,
0.08732925,
-0.06058984
],
[
0.86639621,
-0.11796545,
0.29153941
],
[
-0.02661714,
0.51177233,
0.24342983
],
[
0.46856483,
-0.27793045,
0.54523284
],
[
0.94737461,
0.46654599,
0.15076396
],
[
-0.09493078,
-0.18342985,
0.29978293
],
[
0.07442617,
-0.57487135,
-0.37240323
],
[
-0.14832069,
0.23948309,
-0.44436429
],
[
0.22049708,
0.33311595,
0.32884939
],
[
-0.62589183,
0.06511977,
0.48851896
],
[
0.12140299,
-0.43913949,
-0.54831881
],
[
-1.05026682,
-0.95654918,
-0.65889009
],
[
0.41605091,
-0.24563389,
0.67698125
],
[
-0.29090405,
-0.19908094,
-0.5699818
],
[
0.2543121,
-0.35113713,
1.10425367
],
[
0.24905856,
-0.36900687,
-0.25722597
],
[
-0.32153838,
0.60544734,
-0.36782455
],
[
-0.2795144,
-0.24104159,
0.35103917
],
[
0.18539254,
-0.46481249,
0.53084564
],
[
0.12781908,
0.21574231,
-0.44699107
],
[
0.69683439,
-0.93571786,
-0.17996647
],
[
-0.15011505,
0.51011505,
-0.3009913
],
[
0.71011416,
-0.66402369,
0.16104816
],
[
0.41400706,
-0.34850597,
0.35855745
],
[
0.67748187,
0.27072238,
-0.39150738
],
[
0.09685877,
-0.70418297,
-0.1095073
],
[
0.47862015,
-0.19499205,
0.28021931
],
[
-0.52384435,
0.66939935,
3.69829645
],
[
-0.29380405,
-0.54008658,
0.67800566
],
[
0.02166286,
-0.89514162,
-0.04965723
],
[
-0.80950077,
0.42379698,
0.18037564
],
[
-0.19276727,
-0.00727265,
-0.73186648
],
[
0.50991368,
-0.26439787,
-0.67675054
],
[
1.06268975,
0.43539324,
0.54617062
],
[
0.96605484,
-0.32212073,
-0.68322097
],
[
-0.17691529,
-0.16632835,
0.14436758
],
[
0.21667101,
0.52445174,
-0.7106681
],
[
-0.19097818,
-0.89607355,
0.44426495
],
[
-0.02710484,
0.73084036,
-0.51370855
],
[
0.1673303,
-0.51555164,
-0.01407972
],
[
0.05687102,
0.11434469,
-0.19170246
],
[
0.05476344,
-0.10363995,
-0.3668825
],
[
0.49148844,
0.74594303,
0.62058814
],
[
-0.66364234,
-0.09613457,
0.08189908
],
[
-0.13699654,
0.23207737,
0.52358033
],
[
0.31353153,
0.67179277,
-0.46199879
],
[
0.44563046,
-0.05567657,
-0.33629096
],
[
-0.12244242,
-0.67837497,
0.19507841
],
[
0.40778396,
-0.43948173,
-0.10492478
],
[
-0.09220072,
0.68899443,
0.15609398
]
] |
[
[
0.023611575065369973,
-0.0049753083127750015,
0.0007224562042492139
],
[
-0.0049753083127750015,
0.02193255773664576,
0.007622396851541925
],
[
0.0007224562042492139,
0.007622396851541925,
0.021632523362308198
]
] | true
| null | null | null | null | null | 3.794721
| 1.006603
| null |
CO_7239432434733062369902773
|
7239432434733062369902773133931523007829353201773215528746129843687579571050589856876615368005298014042143978472207142743765434626855333556538985398773254
|
9685916147612426512466456776990934853343757388751652255768219443636901856292390882596959229905248061066406967514588275534495095651003601385450410406939134
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24832317,
1.50080321,
8.57773847
],
[
0.88887138,
10.39404306,
6.45029745
],
[
1.91611068,
5.73539835,
4.10583615
],
[
2.35996749,
6.95123253,
1.11268417
],
[
10.95331774,
5.23825741,
10.2246478
],
[
9.00146697,
8.67879592,
4.81409692
],
[
7.59052557,
0.30943633,
7.89375251
],
[
5.76954879,
2.77043645,
6.23715517
],
[
9.72600321,
2.41479674,
0.19180409
],
[
9.79521488,
0.90715218,
5.46213161
],
[
1.43616937,
9.98630962,
9.72178262
],
[
5.9389863,
6.5629363,
4.6366664
],
[
4.43535399,
10.62693026,
6.08200115
],
[
6.31182065,
2.52266347,
9.93631401
],
[
5.27784491,
6.28813928,
9.53704352
],
[
10.8910196,
5.9846998,
7.23275035
],
[
7.19299892,
4.90554747,
1.29193863
],
[
4.06524497,
1.00024336,
2.90274963
],
[
8.4176867,
7.90934174,
8.30578268
],
[
10.09887585,
6.02149965,
2.16489482
],
[
2.50885184,
2.17990943,
5.80901075
],
[
4.08670144,
9.39258177,
0.17676717
],
[
0.74229407,
2.82490066,
3.22650459
],
[
9.39004078,
10.40152453,
10.96063312
],
[
2.78968411,
7.62990256,
6.86551269
],
[
2.9913346,
1.12167564,
11.01966847
],
[
2.94041144,
4.24981843,
8.5916464
],
[
3.63548994,
4.14114798,
0.6378279
],
[
7.11363881,
8.10531953,
0.34297463
],
[
7.48463675,
10.82305997,
2.17841098
],
[
3.47182483,
8.59953211,
3.81239975
],
[
8.57422665,
3.84723721,
4.86680256
],
[
0.94883836,
5.38869799,
8.65776634
],
[
7.63747806,
7.42244499,
5.43836029
],
[
5.85932086,
0.40613076,
6.84137622
],
[
10.409761,
10.29911649,
5.38045053
],
[
3.8125783,
8.29841451,
1.85403335
],
[
0.20568098,
4.88763364,
3.31615238
],
[
10.33183374,
2.45555129,
4.33421248
],
[
3.65665796,
6.21673206,
8.02171322
],
[
10.05229825,
7.75914645,
6.87453102
],
[
7.9896251,
9.76082244,
7.57193128
],
[
1.22920827,
6.23099427,
6.07424041
],
[
8.33558348,
8.80636632,
10.07558773
],
[
9.45362472,
1.11240025,
7.46792328
],
[
1.73118862,
8.8261782,
7.9731278
],
[
3.50603452,
5.97134135,
11.02741426
],
[
2.67618931,
0.15235946,
6.54750885
],
[
9.81891947,
4.57459746,
0.50047273
],
[
1.99770928,
3.8074893,
4.69007674
],
[
2.44421143,
3.39443267,
10.39268136
],
[
4.58831641,
1.74356524,
10.18494283
],
[
8.80957655,
0.69882405,
1.19148245
],
[
5.51948282,
3.78058535,
1.00297344
],
[
8.55199286,
9.37132244,
1.1673275
],
[
11.13068583,
9.6327976,
10.74378823
],
[
2.85429235,
5.2068204,
2.22628808
],
[
2.28700767,
8.61714979,
11.15940466
],
[
6.54179807,
4.40420395,
5.28812489
],
[
9.97216536,
7.51026646,
3.61120278
],
[
8.18491926,
10.32660255,
3.90813627
],
[
1.22044769,
0.76000703,
10.03522564
],
[
3.37331132,
10.615132,
10.06160389
],
[
9.81836625,
6.33832874,
9.03357639
],
[
9.68543742,
4.88245637,
6.09347697
],
[
8.31657,
6.72054757,
1.42127724
],
[
6.02916387,
9.6970928,
1.14087742
],
[
6.22662707,
5.70308941,
2.93751198
],
[
5.42239808,
8.40653672,
4.0613186
],
[
2.00283874,
9.01356104,
5.32665284
],
[
9.83786055,
0.86185675,
10.12407572
],
[
6.46565125,
6.17937309,
11.20130406
],
[
4.35540135,
8.84494594,
6.77268957
],
[
0.10894258,
10.71603276,
8.11425922
],
[
5.03377544,
4.31867445,
9.35101739
],
[
1.97807472,
1.45762584,
3.90364773
],
[
1.73077724,
2.68894253,
7.77474271
],
[
0.38809661,
6.3173472,
0.7020626
],
[
3.35095314,
11.14244126,
1.32769515
],
[
5.85537195,
0.72122699,
2.35301522
],
[
4.3638635,
1.84082536,
4.95732273
],
[
6.82249484,
6.80898186,
8.36655757
],
[
7.11072157,
0.51860454,
9.78093432
],
[
3.70468744,
6.7527806,
4.87616315
],
[
0.34628309,
1.09631999,
6.28363046
],
[
1.73530555,
7.47645364,
3.04165152
],
[
8.68397828,
4.52757178,
2.97639115
],
[
10.71088042,
3.24649229,
9.76620261
],
[
3.08196365,
2.28537848,
1.4495481
],
[
7.82390934,
3.19364945,
11.18950218
],
[
11.32446976,
2.33477283,
1.4322524
],
[
3.92134743,
10.58052657,
4.13497507
],
[
7.88222333,
2.01820116,
5.48319687
],
[
5.362345,
8.3041519,
10.35977196
],
[
6.71776436,
2.62995625,
8.00533227
],
[
3.99605631,
3.29697723,
6.98489807
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3893"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6799160384008223991726900
|
6799160384008223991726900687674330439316591459616765795849950852964081260308109234555824366477879960599253170811145433717377097650325756185421453364382148
| 2025-04-16T20:08:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.513011
|
[
[
0.31249629,
1.32298772,
0.1344725
],
[
0.66859198,
0.69971412,
-0.54420691
],
[
0.36749653,
-0.16849233,
1.44207449
],
[
-0.32512619,
-0.01117452,
0.98598715
],
[
0.13068587,
-1.00575012,
-0.33115818
],
[
-0.17242855,
0.05595666,
0.35837186
],
[
0.07283432,
0.09932432,
0.33179997
],
[
-0.63832075,
-0.43377026,
0.32496162
],
[
0.58720926,
0.45615417,
-1.57735983
],
[
-1.47889845,
0.49038268,
-0.27156675
],
[
1.58076236,
1.31364201,
-0.93528453
],
[
-0.28326662,
-0.6211261,
1.0105599
],
[
-0.48232525,
-0.29440058,
0.05673362
],
[
-0.04622445,
-0.46735728,
-0.51055968
],
[
1.82673455,
-0.58804799,
-2.01956322
],
[
1.26510199,
0.53327738,
0.36027723
],
[
-0.6717651,
-0.59026778,
-0.02056385
],
[
0.01113231,
-0.74925871,
-0.93368756
],
[
1.16801904,
-0.71717468,
-0.16292693
],
[
-0.79607829,
0.08894634,
-1.12207609
],
[
0.0672199,
-0.04563237,
0.64537968
],
[
-0.33717838,
1.46645527,
-0.38257416
],
[
0.89924425,
-0.79178955,
-0.01830029
],
[
-1.218383,
0.39993802,
-0.54529699
],
[
-0.48375095,
0.51454632,
-0.22983776
],
[
1.03558144,
0.0620959,
0.33606404
],
[
-0.7160969,
-0.0197769,
-0.58602097
],
[
-1.1156666,
-0.96033921,
-0.3985533
],
[
0.05959295,
0.12655888,
-0.33846797
],
[
-0.40008526,
-0.24730401,
-0.15531156
],
[
-0.89540439,
-0.30389665,
1.78062484
],
[
0.26653789,
-0.91810187,
0.05304455
],
[
-1.10712795,
0.61552129,
0.09643364
],
[
0.40428231,
-0.42722702,
0.80508875
],
[
-0.95442574,
-0.19332521,
-0.03332897
],
[
0.36493906,
-0.43388465,
-0.34008895
],
[
0.0440075,
0.05822647,
-1.33852714
],
[
0.05188861,
-0.00446628,
-0.35684867
],
[
0.30383594,
0.35556985,
-0.01986617
],
[
0.49292,
-0.44919637,
0.31146328
],
[
-0.21272824,
-0.78284508,
-0.36116056
],
[
-0.35305203,
1.81791841,
-0.60140075
],
[
0.11774777,
-0.04626584,
-0.50368491
],
[
-0.2083262,
-0.11057708,
0.993166
],
[
-0.68689995,
0.02982147,
0.792916
],
[
-0.03552966,
0.48653636,
-0.20905425
],
[
-1.45465843,
0.08389948,
1.56265457
],
[
0.65603878,
-0.34663569,
-0.05527119
],
[
0.36781268,
1.13682034,
0.67601298
],
[
-0.68914226,
0.29272727,
-0.489179
],
[
0.61150536,
0.15347843,
0.32145547
],
[
0.87771714,
0.84666262,
0.13532887
],
[
-0.34690609,
0.13315313,
-0.16445234
],
[
-0.21678684,
0.10661879,
-0.07777547
],
[
-0.89642579,
-0.32478891,
0.11492927
],
[
0.08497878,
0.13266022,
0.80417586
],
[
0.0309234,
0.43228924,
-0.25381889
],
[
0.23118371,
-0.98771651,
-0.05078857
],
[
0.35662975,
0.64485497,
-0.05427916
],
[
0.01706212,
0.22463144,
0.32113706
],
[
-0.00582227,
0.19158176,
0.19881128
],
[
-0.32388125,
-0.5702382,
0.25173691
],
[
-0.50216774,
-0.1470223,
0.47172071
],
[
0.07044851,
-0.20399877,
-0.6017475
],
[
-0.44819636,
-0.27218486,
0.03278785
],
[
-0.01978571,
0.17461259,
0.09164996
],
[
0.19356793,
0.17611914,
-0.82301375
],
[
0.43641343,
0.11731422,
-1.13117752
],
[
-0.28711578,
-0.11468745,
-1.21955485
],
[
-0.13548311,
0.05290111,
0.83010591
],
[
-0.15579182,
-0.26741399,
0.7856835
],
[
0.5754256,
0.07020102,
0.44330632
],
[
-0.69993143,
-0.36349846,
-0.52311438
],
[
0.77880128,
-1.29082916,
-0.16705503
],
[
0.137539,
-0.3001613,
0.39079197
],
[
-1.18074835,
0.188791,
-1.18855854
],
[
-0.19355703,
-0.84359633,
-0.25444477
],
[
-0.20672378,
-0.8619169,
0.70957893
],
[
0.04336186,
-0.19817219,
0.31447978
],
[
0.49044563,
0.18088229,
0.05848621
],
[
0.8090336,
-0.09544436,
0.49876559
],
[
0.32347207,
-0.04010332,
-0.25178278
],
[
0.44701951,
-0.35925408,
0.27483514
],
[
-0.19175725,
-0.21645812,
0.18847408
],
[
0.03207655,
-0.08190904,
-0.23468604
],
[
-0.15745439,
-0.00125076,
-0.64132876
],
[
0.27119497,
0.56176995,
0.24980311
],
[
0.07766655,
-0.17146614,
0.40813627
],
[
-0.22380182,
0.81594209,
0.31390652
],
[
0.10555674,
0.06250923,
0.14940421
],
[
0.4671697,
0.34157624,
0.00829911
],
[
0.28668431,
0.49912616,
0.9460665
],
[
0.68912407,
0.00284412,
-0.19433338
],
[
-0.32266352,
0.56028085,
0.29737627
],
[
0.17589911,
0.16876161,
-0.23207006
],
[
0.54740342,
-0.01091773,
0.7784906
]
] |
[
[
0.04627871618359843,
0.002973583691179524,
0.007959418452650037
],
[
0.002973583691179524,
0.03860810374271566,
0.007977766267502885
],
[
0.007959418452650037,
0.007977766267502885,
0.02976780587784745
]
] | true
| null | null | null | null | null | 2.785928
| 0.926268
| null |
CO_1174395419813391695259082
|
11743954198133916952590823845850268047542335933845848061916605782696869067514769866463621866745268120760726267407704809915787243172018660834910407027023823
|
3934997548259126597795178215109399500967702048094787158931902602824632957328539658767925236997253549386581894959343067988729064360240057967539342105409849
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24337567,
1.42124404,
8.31081153
],
[
1.11286556,
10.20982014,
6.41991385
],
[
1.99860341,
5.65798013,
3.96013494
],
[
2.15765026,
7.17400821,
0.76944001
],
[
11.11188048,
5.15109011,
10.15892338
],
[
9.32660062,
8.5553736,
4.69960319
],
[
7.86321166,
0.34507071,
8.09498233
],
[
5.73774232,
2.58591024,
6.63782044
],
[
9.6658067,
2.3100189,
0.06334409
],
[
9.98575844,
0.6744015,
5.12301141
],
[
1.32551512,
9.79163927,
9.62170439
],
[
5.91116784,
6.66352991,
4.45900522
],
[
4.65316076,
10.79322133,
5.93376293
],
[
5.76914851,
2.41060435,
10.55063683
],
[
4.9785773,
6.59447935,
9.8717546
],
[
10.75974115,
6.04405928,
6.94026655
],
[
7.31701174,
4.71393134,
1.31250517
],
[
4.07976639,
1.19195228,
3.09904226
],
[
8.23475784,
7.81295967,
8.44855485
],
[
10.27125089,
5.7750997,
2.15328521
],
[
2.45277362,
2.15076642,
5.98318481
],
[
4.65040734,
10.08758799,
0.22922163
],
[
0.97701767,
2.6677812,
2.98491936
],
[
9.48606858,
10.27596331,
11.1596896
],
[
3.05833938,
7.58437498,
6.65295162
],
[
2.16448469,
1.13226764,
0.14330296
],
[
2.718749,
4.3015546,
8.68051008
],
[
3.57905258,
4.21013463,
0.55521089
],
[
7.30050832,
8.03125134,
0.61969235
],
[
7.627263,
11.0426942,
2.38589562
],
[
3.46477762,
8.79757561,
3.30552322
],
[
8.20049274,
4.06541888,
4.68093776
],
[
0.84856764,
5.21079549,
8.3027978
],
[
7.47744736,
7.85507999,
4.63452739
],
[
6.37565474,
0.43824392,
6.62459511
],
[
10.69509054,
10.07114779,
5.3959821
],
[
3.35476474,
8.79663798,
1.3684489
],
[
0.29915974,
4.65538973,
3.18296036
],
[
10.7975337,
1.64945803,
3.66923456
],
[
3.45177685,
6.37351243,
8.23554785
],
[
9.61012966,
7.80061907,
6.67000747
],
[
7.94064824,
9.69153011,
8.07396987
],
[
1.1566119,
6.48190304,
5.90846109
],
[
8.45416932,
8.60550426,
10.32882348
],
[
9.41573428,
1.01327518,
7.07013198
],
[
1.74060472,
8.76744286,
7.75642226
],
[
3.76294717,
6.2341841,
0.03278285
],
[
2.87933145,
0.1062261,
6.66930299
],
[
9.9154801,
4.29314206,
0.33143707
],
[
2.19206535,
3.73889747,
4.75252285
],
[
1.75336882,
4.43712763,
10.54780161
],
[
3.50251568,
2.31066751,
10.63288699
],
[
8.99061904,
0.57939404,
1.11189756
],
[
5.45144988,
3.67165976,
1.00632665
],
[
8.81997232,
9.35998552,
1.45181015
],
[
11.30181689,
9.87899226,
11.02441317
],
[
2.79425638,
5.08255947,
2.18737764
],
[
1.85098027,
8.12792289,
10.46384103
],
[
6.55129541,
4.16680137,
5.90184724
],
[
10.16443056,
7.23483023,
3.50249268
],
[
8.63192239,
10.53930354,
4.05639421
],
[
1.06835549,
0.90353205,
9.8477295
],
[
3.06747066,
10.61984374,
10.30771664
],
[
9.85462919,
6.35677404,
8.96416782
],
[
9.69643909,
4.89158346,
5.78177303
],
[
8.41142701,
6.49277261,
1.44015624
],
[
6.29681737,
9.64676252,
1.59139022
],
[
6.54565737,
5.125578,
3.43198061
],
[
5.21665933,
7.96497256,
3.31769331
],
[
2.32362206,
9.07983404,
5.09788632
],
[
9.16863393,
0.59913069,
9.75088993
],
[
6.44662282,
6.10009875,
11.31827397
],
[
4.67127444,
8.95790643,
6.67521895
],
[
0.03929066,
10.71376821,
8.16026604
],
[
4.57538951,
4.44836824,
9.76352725
],
[
2.26192597,
1.27525553,
4.10647762
],
[
1.54504432,
2.78432036,
7.83291712
],
[
0.15714801,
6.46422384,
0.5177904
],
[
3.48388616,
0.07903359,
1.42935589
],
[
6.06401391,
0.90912454,
2.70261685
],
[
4.49165302,
1.70650696,
5.15858303
],
[
6.53298062,
6.91870414,
8.54088333
],
[
5.63392851,
0.49380075,
10.87225809
],
[
3.82249993,
6.5182402,
5.00319495
],
[
0.49112539,
1.05426651,
6.21973417
],
[
1.90766178,
7.42692458,
2.93681091
],
[
8.83019724,
4.19180976,
2.68712686
],
[
10.46246347,
3.00765788,
9.55132011
],
[
2.81163919,
2.44149483,
1.80742188
],
[
7.65036679,
2.9848899,
0.01649753
],
[
0.27442994,
1.9403097,
1.05799586
],
[
4.26517099,
10.57464324,
3.91625072
],
[
8.28557586,
2.16592355,
4.93797469
],
[
5.52949225,
8.42577078,
10.69188099
],
[
6.47431145,
2.09205567,
8.60684772
],
[
3.90655421,
3.28788594,
7.09814418
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_355"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6812797390605555623759378
|
6812797390605555623759378393531680581311485452202802490951178634025435553422278196768868739572466760399074419436417702054843123724477311457109856442049726
| 2025-04-16T16:55:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.130507
|
[
[
0.00258238,
0.44524999,
-0.4163894
],
[
0.30975401,
0.80488032,
-0.96464986
],
[
0.63396011,
1.70587803,
-0.65088696
],
[
0.56064773,
0.91918765,
1.43152361
],
[
-1.29176383,
0.11569016,
-1.45195368
],
[
0.04948832,
0.75190815,
0.48535873
],
[
0.0668992,
-0.63447009,
-1.42865773
],
[
-0.45945467,
0.12768221,
-0.68747091
],
[
-1.74662325,
0.24719585,
-0.28794643
],
[
0.66611526,
0.92437618,
0.1383329
],
[
-0.34044882,
0.05744923,
-0.42925226
],
[
0.41694201,
-0.40426138,
0.37639845
],
[
1.42832844,
0.8886416,
0.76564464
],
[
-1.18506041,
-0.77518057,
-0.11346176
],
[
-0.11344065,
0.74608089,
-0.42926073
],
[
-0.70160935,
-1.40643943,
1.84940041
],
[
0.2041429,
-0.11547419,
0.23404311
],
[
-0.74522256,
0.73190822,
-0.11216574
],
[
0.00716651,
-0.17848465,
0.57258499
],
[
-1.34986923,
0.04068671,
-0.0527343
],
[
-1.43281544,
-0.33110197,
0.357173
],
[
-0.12955896,
-0.38797548,
-0.69403542
],
[
0.16689177,
-0.41489963,
-0.46879302
],
[
1.37364062,
-0.00357112,
-0.84359889
],
[
0.31551186,
-0.78450466,
-0.1428366
],
[
-0.04872498,
-0.02212569,
-0.73798673
],
[
0.89575951,
0.07070041,
0.36839407
],
[
0.20856999,
-0.34566062,
-0.18300792
],
[
1.0994151,
0.66808259,
-0.14829722
],
[
0.86738327,
-0.00033739,
1.83966593
],
[
-0.10332392,
-1.04213081,
-0.69757051
],
[
0.36423322,
1.5031056,
0.46605933
],
[
-0.43265016,
0.38022421,
0.20671869
],
[
0.22481622,
-0.24260448,
0.21433548
],
[
-1.11169216,
-0.49169945,
-0.01879067
],
[
-0.62131498,
0.40725745,
0.07182368
],
[
0.39377424,
0.16910187,
-0.64709649
],
[
0.20840265,
-0.23670552,
-0.2145798
],
[
0.12488918,
-0.62985709,
-0.11807833
],
[
-0.37380546,
-0.17825107,
-0.43084809
],
[
-0.07873564,
0.45634308,
-0.96920609
],
[
0.00856463,
0.99097294,
0.05299774
],
[
0.62413362,
0.36251855,
0.33797722
],
[
0.20696602,
-0.3881058,
-0.03717636
],
[
0.61892836,
-0.43366411,
-0.6569285
],
[
-0.88180498,
0.53359423,
0.78348735
],
[
-1.046302,
-0.14329506,
0.64317567
],
[
-0.72015551,
0.1285348,
-0.34174141
],
[
0.23743586,
1.0878503,
0.25272194
],
[
-0.09588442,
-1.37617222,
0.46492748
],
[
-0.2155275,
0.44494215,
-0.20738159
],
[
0.01009962,
0.74661043,
0.17293718
],
[
0.56798872,
-0.2594036,
-0.17153365
],
[
0.47671376,
0.16318704,
0.17354785
],
[
-0.75950954,
-0.60864632,
0.37912617
],
[
-0.16514015,
0.20813355,
-0.26073345
],
[
-0.11459305,
-0.25904401,
-0.66837092
],
[
-0.37148279,
-1.06747706,
0.47184834
],
[
0.6305252,
-0.02107684,
-0.19453532
],
[
-0.03232629,
-0.36750659,
-0.17919527
],
[
0.63428005,
-0.31106885,
-0.20402136
],
[
1.65506368,
-0.05590085,
-0.05342346
],
[
-0.23427274,
0.01888368,
0.19086556
],
[
0.15892863,
0.47804954,
-0.17547192
],
[
0.03808996,
0.01018422,
-0.26348546
],
[
0.37881446,
0.16835527,
-0.33309175
],
[
-0.51171924,
-0.28107958,
0.2682927
],
[
-0.27568817,
-0.1603625,
-0.11055083
],
[
-0.70616193,
0.06346869,
-0.1974711
],
[
1.01171527,
-0.49176975,
0.0478172
],
[
0.07840384,
-0.52817723,
0.0511114
],
[
-0.04629419,
-0.21438215,
-0.11197067
],
[
-0.27867531,
0.20986835,
-0.12282374
],
[
-0.10899039,
-0.03342895,
-0.16302016
],
[
0.24328439,
0.49646696,
-0.06744216
],
[
1.01667797,
-0.0476037,
-0.10165804
],
[
0.3329785,
-0.48721559,
0.21368558
],
[
0.93308241,
0.95065671,
0.67352133
],
[
0.0290781,
0.3758856,
0.91205808
],
[
-0.37077642,
0.54383793,
0.21813526
],
[
0.39905733,
-0.27088941,
-0.21918747
],
[
-0.41751645,
0.18445818,
0.05073306
],
[
-0.27766797,
-0.34401514,
1.80777293
],
[
-0.63566554,
0.09956219,
-0.06512327
],
[
-0.19800421,
-1.02262502,
0.46852061
],
[
-0.41098514,
0.19937243,
-1.07361184
],
[
-0.44388971,
-0.36796316,
0.00818585
],
[
0.41815161,
-1.24145008,
-0.48680565
],
[
0.24287112,
-0.6067758,
0.80018893
],
[
0.08793218,
0.24947348,
0.03432224
],
[
1.19081253,
0.0189905,
1.53656829
],
[
-0.33558024,
0.15365403,
-0.68382883
],
[
-0.87610474,
-0.23014004,
0.59408595
],
[
0.0125863,
-1.15598093,
-0.15669801
],
[
0.04452735,
0.51733911,
-0.25023166
],
[
-0.10048903,
-0.13658124,
-0.01382651
]
] |
[
[
0.022824183847933478,
-0.006856394792800612,
0.0057182634867218255
],
[
-0.006856394792800612,
0.019084719314361377,
0.004030199720912068
],
[
0.0057182634867218255,
0.004030199720912068,
0.019155801465056556
]
] | true
| null | null | null | null | null | 2.427058
| 0.934145
| null |
CO_2208104836620684513365048
|
2208104836620684513365048469621841347064453435404953245277246248279757993959575634039112017709951342364959116232592611818323833481269156591052491511319073
|
9735579802670299275173107546890257848385063304954113328431272495140112897107755823196784387192087681304239882692955184331850036946368608027429211338462363
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07336338,
1.59455162,
8.91742493
],
[
1.03781657,
10.42435913,
6.50494372
],
[
1.98295084,
5.58650289,
4.16277632
],
[
2.33188006,
7.01221101,
0.99906996
],
[
11.05196177,
5.35184455,
10.27249816
],
[
9.15886288,
8.57925063,
4.84756702
],
[
7.50010646,
0.15404428,
7.77843263
],
[
5.86527477,
2.51128735,
6.19118336
],
[
9.76895366,
2.58939,
0.20215239
],
[
9.64741476,
0.57132049,
5.30054434
],
[
1.34900037,
10.01053254,
9.86592374
],
[
5.89315566,
6.54086078,
4.53967162
],
[
4.50466263,
10.24143457,
5.94161419
],
[
6.30929642,
2.78359221,
10.0296413
],
[
5.27473064,
6.33963005,
9.57269229
],
[
10.88681305,
5.99912447,
6.95758943
],
[
7.36280861,
5.01547323,
1.2666266
],
[
3.93515838,
0.96243722,
2.94648408
],
[
8.32533953,
7.80797138,
8.22103628
],
[
10.24346404,
6.09302855,
2.18710607
],
[
2.56772415,
2.06827211,
5.8252137
],
[
4.19348982,
9.5976829,
0.22906223
],
[
0.43518132,
2.82460677,
3.42688503
],
[
9.04255903,
10.64604378,
10.86373736
],
[
2.82582764,
7.60235487,
7.00602065
],
[
3.0918804,
1.2590741,
11.07585874
],
[
2.76948669,
4.12039802,
8.49723861
],
[
3.77134202,
4.23533869,
0.71763949
],
[
7.16861535,
8.13059066,
0.34057945
],
[
7.40347389,
11.00752342,
2.12821676
],
[
3.35383809,
8.57100736,
3.81203143
],
[
8.50027901,
3.78443173,
4.77344774
],
[
1.03631552,
5.31302033,
8.5776083
],
[
7.59526914,
7.40956057,
4.94590492
],
[
5.96767749,
0.28252547,
6.39080495
],
[
10.62991072,
10.00885101,
5.52758775
],
[
3.73432725,
8.33173426,
1.84311472
],
[
0.19435471,
4.90880812,
3.26388939
],
[
10.05742068,
2.42482498,
4.35179334
],
[
3.63835847,
6.13592291,
8.22787581
],
[
9.79292098,
7.60864889,
6.72301764
],
[
7.86285433,
9.45602896,
7.2530699
],
[
1.17149055,
6.38463556,
5.89737569
],
[
8.23993646,
8.70430248,
10.05851534
],
[
9.24668106,
0.90048598,
7.22556243
],
[
1.68136306,
8.80997841,
8.03797101
],
[
3.67519832,
6.09816049,
11.0787122
],
[
2.98719456,
0.09884048,
6.6083738
],
[
9.72479152,
4.69353917,
0.49710479
],
[
1.85328651,
3.7907338,
4.8918778
],
[
2.77220522,
3.28520979,
10.35467196
],
[
5.01151526,
1.42631538,
10.53249629
],
[
8.47721737,
0.8702686,
0.98552401
],
[
5.63083531,
3.9082737,
0.95665019
],
[
8.60375781,
9.59621584,
1.15197766
],
[
10.89965771,
9.84504779,
10.69433735
],
[
2.91424879,
5.25833281,
2.23820529
],
[
2.31502701,
8.66184815,
11.07619522
],
[
6.46455863,
4.36176368,
5.37989584
],
[
10.15950832,
7.60083217,
3.53127892
],
[
8.39887182,
10.60618857,
4.08714431
],
[
1.07723593,
0.87274365,
10.43986645
],
[
3.29931349,
10.7557962,
10.0521214
],
[
9.85968977,
6.20926396,
8.92724108
],
[
9.70078046,
4.68516867,
6.11492687
],
[
8.40854669,
6.84834061,
1.44414095
],
[
6.11978034,
9.79037353,
1.09124186
],
[
6.19655017,
6.01159842,
2.73829531
],
[
5.25386965,
8.57093077,
4.59028175
],
[
2.17760284,
9.04263358,
5.46591693
],
[
9.79314338,
1.19853237,
10.05038526
],
[
6.67024312,
6.18382923,
11.08929196
],
[
4.41817069,
8.71643756,
7.19306486
],
[
0.41733342,
11.03712855,
8.28462055
],
[
5.07926303,
4.2636296,
9.5457811
],
[
1.91634419,
1.5152996,
3.73151378
],
[
1.45310716,
2.74322559,
7.73246298
],
[
0.38968807,
6.31150512,
0.59188884
],
[
3.41407528,
11.19447925,
1.23992398
],
[
5.86093374,
0.76327605,
2.6118472
],
[
4.35866584,
1.98670217,
4.81637291
],
[
6.7867688,
6.63537076,
8.27156211
],
[
7.55477302,
11.25200437,
9.61047827
],
[
3.75581431,
6.56229708,
4.92575327
],
[
0.48544294,
1.01993095,
5.78186979
],
[
1.78457074,
7.37565553,
3.14544289
],
[
8.75312095,
4.69859135,
2.97458091
],
[
10.94689853,
3.42832241,
10.0097857
],
[
3.24077393,
2.4275452,
1.4417741
],
[
7.8161836,
3.26425556,
11.22362158
],
[
11.03930779,
2.3820983,
1.61774559
],
[
3.78369531,
10.57224614,
4.04357222
],
[
7.76988947,
2.00208634,
5.2191831
],
[
5.36359341,
8.34775697,
10.45442594
],
[
6.66037735,
2.15438202,
8.09772465
],
[
3.96722985,
3.18660338,
7.0480662
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5797"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6811735759324930762712920
|
6811735759324930762712920782680897545033971852253117584085828906705270660378850917525490346711017925087762049913190567782513709010749820061314867538053803
| 2025-04-16T21:30:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.586861
|
[
[
0.08237729,
0.66405023,
-0.33828436
],
[
-0.0514883,
-0.93911791,
-1.91522849
],
[
-0.56958946,
-0.7467574,
-0.37709031
],
[
-1.41012989,
-1.91850307,
-2.02889729
],
[
-0.32122684,
0.32916284,
0.624063
],
[
0.07090864,
-1.41286505,
0.30933941
],
[
0.15792686,
-0.30074101,
-1.02005241
],
[
1.05287216,
-0.26505594,
0.47243969
],
[
0.50625339,
0.20641765,
0.38795307
],
[
-0.24991052,
-0.42214513,
0.49835414
],
[
-0.58237937,
1.22385959,
-1.61222529
],
[
0.5211738,
0.07624265,
-0.11090652
],
[
-0.71278109,
-1.21312647,
0.7772809
],
[
1.45008629,
0.34864873,
0.36444132
],
[
-0.28874064,
0.04897787,
-0.19343981
],
[
-0.35462189,
0.82574895,
-0.39719971
],
[
0.22273769,
-0.14298488,
0.4781626
],
[
1.08214031,
0.04936478,
-0.54963567
],
[
-0.09252601,
0.93853495,
-1.17686353
],
[
0.42101543,
0.27210847,
-0.47366788
],
[
-0.60178505,
0.20450662,
-0.09307979
],
[
-0.25386102,
0.7969227,
1.02565829
],
[
-0.84083064,
1.05482072,
-1.41698045
],
[
0.13963594,
0.11600764,
1.02640557
],
[
0.89814458,
0.81203021,
-0.20479322
],
[
-0.44919111,
-0.16534847,
-0.99863853
],
[
-0.42315704,
-1.1015728,
1.51025138
],
[
-1.17538267,
-0.40970387,
0.49260657
],
[
1.14496014,
-1.36630604,
0.01697359
],
[
0.87138847,
0.70883907,
0.08940016
],
[
0.0504419,
0.4179043,
-0.15128836
],
[
-0.76119572,
-1.39602572,
-1.03772301
],
[
0.71694656,
-0.15322001,
-0.2460949
],
[
-0.25662813,
0.18324029,
-0.32636734
],
[
0.43361701,
0.1398951,
-0.40064325
],
[
0.66838822,
0.10964598,
0.07999941
],
[
0.78891496,
0.69618618,
0.32363964
],
[
-0.16264553,
-0.02549457,
0.09608663
],
[
0.03369351,
-0.16557374,
-0.31403128
],
[
0.75912631,
0.17653974,
0.14978376
],
[
0.14205091,
-0.51063715,
-0.29867194
],
[
-0.55687124,
1.39178315,
-0.4084417
],
[
-0.18762695,
0.53684063,
-0.13607618
],
[
-0.81027912,
-0.20521075,
0.603299
],
[
-0.39733682,
0.7061895,
-0.56912325
],
[
0.19477102,
0.75172904,
0.30657424
],
[
0.31314408,
1.04751381,
0.96455536
],
[
0.1232102,
0.5859084,
0.32146399
],
[
-1.29711693,
-0.50834945,
0.71217966
],
[
0.21154413,
-1.53012152,
-0.27272427
],
[
-0.35919435,
-0.52866064,
-0.65205577
],
[
0.16861191,
-0.38208632,
-0.33983075
],
[
-0.91480467,
0.82988434,
0.17017604
],
[
0.3186838,
-0.1492003,
-0.6745898
],
[
-0.49979119,
-1.56951538,
-0.37270799
],
[
0.68389381,
-0.02276031,
0.07586441
],
[
0.40028246,
0.10534279,
-0.52727952
],
[
0.90899354,
-1.09956968,
1.47032533
],
[
-1.13398884,
-0.02722402,
0.35113015
],
[
0.23493981,
0.29206156,
0.26573675
],
[
-0.23287578,
-0.07490349,
0.47952659
],
[
0.40914584,
-0.65680805,
0.7298755
],
[
-0.31550217,
-0.24792575,
-0.28642496
],
[
0.2086711,
-1.31367851,
1.18836327
],
[
1.39204068,
0.92043534,
1.49724455
],
[
-1.31106831,
0.31070119,
-0.27623037
],
[
0.40454878,
-0.01944604,
-0.11116057
],
[
0.21187412,
0.6878021,
0.35615297
],
[
0.28323356,
0.10772627,
0.10541351
],
[
-0.75902252,
0.15785291,
-0.17643075
],
[
-0.25991889,
0.19132657,
-0.03799389
],
[
-0.43483166,
0.43193505,
-0.4048089
],
[
-0.9842861,
0.09490102,
-0.76632805
],
[
-0.03758086,
-0.28463366,
1.06367395
],
[
0.37448231,
1.1819988,
-0.32765878
],
[
0.44369118,
-0.23468767,
-0.16517944
],
[
0.12773412,
0.23148831,
-0.10574703
],
[
0.72476101,
0.2863659,
0.52148469
],
[
-0.13221435,
0.18012495,
0.52544685
],
[
-0.70892091,
-0.6451873,
-0.03784658
],
[
0.1039143,
0.44167457,
0.17964135
],
[
-0.86091402,
-0.80191882,
0.43376056
],
[
0.10540924,
0.43100381,
0.67383995
],
[
1.01849519,
0.14083756,
-0.15450977
],
[
0.35008236,
0.0373125,
-0.05920004
],
[
-0.19051796,
0.83656307,
0.86308756
],
[
-0.18790638,
0.66248653,
-0.23311977
],
[
-0.20111871,
-1.29120442,
-0.57196445
],
[
-0.35134147,
-0.13249718,
1.10790748
],
[
-0.62629587,
0.3151794,
-0.20044097
],
[
0.41936428,
-0.05688762,
1.063639
],
[
0.19079361,
0.18232627,
-0.0479028
],
[
-0.4537815,
0.12507201,
-0.11872002
],
[
0.5746523,
0.21537559,
-0.62035559
],
[
0.03616037,
-0.24545973,
-0.40897421
],
[
0.5736201,
-0.08381129,
0.08163299
]
] |
[
[
0.018805882134864317,
-0.005535637248015447,
0.004780910999796809
],
[
-0.005535637248015447,
0.01842664074405148,
0.0028029843724455376
],
[
0.004780910999796809,
0.0028029843724455376,
0.02086821710911337
]
] | true
| null | null | null | null | null | 3.128186
| 1.006883
| null |
CO_1027422460809593557563363
|
10274224608095935575633636774328738567640886098177724738530652630326243715388051978514640702424682036238394713146077710114591227804625019236106742716492548
|
900230765913244884023050057163102796024317357751491603966154403202610424206664811102929036937776504623005404227100545331448342651540268386275832098774970
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.12075897,
1.62197469,
8.9051429
],
[
1.01247871,
10.43213607,
6.45821
],
[
1.96317115,
5.64232461,
4.15150738
],
[
2.32232494,
7.03757368,
1.10885048
],
[
11.03955534,
5.43188307,
10.21570777
],
[
9.11087815,
8.6851518,
4.85437642
],
[
7.51058652,
0.08159792,
7.82327239
],
[
5.79258471,
2.52428167,
6.1341044
],
[
9.73210248,
2.57430753,
0.20460263
],
[
9.68001679,
0.69666985,
5.35942595
],
[
1.35652874,
9.87848764,
9.79400239
],
[
5.92859937,
6.46187749,
4.59909297
],
[
4.51871841,
10.22266819,
5.91934732
],
[
6.21100112,
2.73782524,
9.98975233
],
[
5.33308395,
6.34764843,
9.55919427
],
[
10.8788341,
5.94813038,
7.01197411
],
[
7.36219727,
5.00458916,
1.23241793
],
[
3.8917594,
0.97475686,
2.95529269
],
[
8.43032164,
7.76946926,
8.29173132
],
[
10.16741261,
6.03779313,
2.18273513
],
[
2.50145262,
2.06015936,
5.89361326
],
[
4.14784578,
9.52273894,
0.10577314
],
[
0.48650792,
2.78709225,
3.479383
],
[
9.10719956,
10.66715424,
10.74759881
],
[
2.73189343,
7.5410961,
7.03146751
],
[
3.08502047,
1.26185323,
11.14352233
],
[
2.85280908,
4.19395955,
8.48715815
],
[
3.83348767,
4.25888909,
0.65323235
],
[
7.22939431,
8.26428231,
0.37291988
],
[
7.38677345,
11.07822537,
2.20130653
],
[
3.37025257,
8.47832268,
3.76108074
],
[
8.52100711,
3.87437104,
4.79554229
],
[
0.92275728,
5.28865908,
8.53479642
],
[
7.59711801,
7.33550145,
5.09563978
],
[
5.79385373,
0.22316383,
6.65927328
],
[
10.51127299,
10.08636055,
5.48346119
],
[
3.70520509,
8.2786296,
1.74519013
],
[
0.23788851,
4.85002893,
3.19188204
],
[
10.07244208,
2.45908611,
4.38689138
],
[
3.59654257,
6.05343743,
8.11127207
],
[
9.8495923,
7.65887143,
6.62341888
],
[
8.02575651,
9.46327217,
7.35395888
],
[
1.24085629,
6.35436005,
6.00971409
],
[
8.40156339,
8.65614644,
10.08028326
],
[
9.39509988,
0.63702429,
7.34571119
],
[
1.40351806,
8.62366451,
8.04663359
],
[
3.36251324,
5.92080226,
10.90116895
],
[
2.84878925,
0.03017943,
6.38134636
],
[
9.82022123,
4.80949361,
0.38716849
],
[
1.73749532,
3.85982797,
5.05052936
],
[
2.79535761,
3.34241541,
10.38455128
],
[
4.97613465,
1.51249633,
10.68341373
],
[
8.83777263,
0.74004526,
1.04023611
],
[
5.66180351,
3.98395929,
1.14725471
],
[
8.50567324,
9.71079431,
1.11456114
],
[
10.85368567,
9.82170257,
10.44345497
],
[
2.85015038,
5.21205964,
2.20424961
],
[
2.21919442,
8.59132317,
10.96272886
],
[
6.59378938,
4.37905915,
5.30948256
],
[
9.98212505,
7.51262108,
3.55389644
],
[
8.45174185,
10.62474513,
3.94546329
],
[
1.23349843,
0.95176161,
10.30819203
],
[
3.32139581,
10.7373799,
10.05380384
],
[
9.95773026,
6.47331966,
8.80767511
],
[
9.6355892,
4.72752465,
6.04108051
],
[
8.50126955,
6.89535609,
1.38233202
],
[
5.99301569,
9.76580234,
1.20064851
],
[
6.18917123,
5.92451144,
2.77920088
],
[
5.18223664,
8.48642297,
4.59566408
],
[
2.41150369,
8.96085404,
5.52365731
],
[
9.85387408,
1.15219428,
10.05482372
],
[
6.80312969,
6.09340559,
10.97614192
],
[
4.39078535,
8.78112408,
7.3176301
],
[
0.59163335,
11.12021869,
8.16689915
],
[
4.99752201,
4.22933052,
9.58804474
],
[
2.05015921,
1.58250842,
3.8028256
],
[
1.57649254,
2.62587319,
7.76936287
],
[
0.32637978,
6.48990318,
0.5365774
],
[
3.45607789,
11.15205065,
1.25147605
],
[
5.9669218,
1.03441012,
2.68903725
],
[
4.38978574,
1.78289771,
4.88682063
],
[
6.74082249,
6.83480338,
8.22586527
],
[
7.40527087,
11.09205739,
9.67999946
],
[
3.6329417,
6.5225316,
4.89693157
],
[
0.39962227,
0.9867263,
5.7644719
],
[
1.69093574,
7.3420531,
3.01145101
],
[
8.74456691,
4.51206072,
2.87403205
],
[
10.99996423,
3.45521684,
10.0054066
],
[
3.37436622,
2.40470517,
1.45000536
],
[
7.81982198,
3.1934087,
11.20769585
],
[
11.13950544,
2.472479,
1.61372326
],
[
3.74264461,
10.48057523,
3.90640036
],
[
7.81990785,
2.01707738,
5.497795
],
[
5.28339718,
8.08107825,
10.63602358
],
[
6.61404787,
2.24547943,
8.09920304
],
[
3.93689407,
3.23685764,
6.9765662
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5746"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6813997646696525138192404
|
6813997646696525138192404580184540849205749760581233061710175740373250079314907046134441437064574813021973581948556250847336314269405618060467053132546779
| 2025-04-17T18:37:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.415828
|
[
[
0.00960811,
-1.20424479,
-0.67008564
],
[
0.45686239,
0.367464,
-0.14237764
],
[
0.39900078,
-0.478287,
0.85556542
],
[
-1.13627935,
-0.27232312,
-1.52400191
],
[
-0.39977515,
0.04117211,
0.57693141
],
[
0.47022822,
0.40833866,
0.08400384
],
[
0.23860414,
0.18884037,
0.07175227
],
[
0.31611747,
-1.21321893,
-0.2466063
],
[
0.42019314,
-0.66235574,
0.03003843
],
[
-0.14142672,
-0.19927078,
-0.09994281
],
[
0.62246774,
1.65331312,
-0.4675436
],
[
0.29675091,
0.25203345,
-0.48739712
],
[
-1.07138579,
-0.87757058,
2.10622165
],
[
-0.04641293,
-0.52374761,
1.06611786
],
[
0.35151919,
-0.91224883,
-0.02848695
],
[
0.81342832,
0.92081793,
0.11925722
],
[
0.14287229,
0.50340567,
0.47622927
],
[
-0.06152996,
0.53734088,
0.28054024
],
[
0.35287568,
0.16895865,
-0.24684401
],
[
-0.4309729,
-0.90475854,
0.44790627
],
[
-1.05369423,
-1.42263429,
-1.23300811
],
[
-0.1363114,
1.08512636,
0.44581813
],
[
1.01435368,
-0.38396035,
0.41533642
],
[
1.60959198,
0.38739291,
-0.20526838
],
[
-0.33776629,
1.19886459,
-0.11775622
],
[
-0.16233876,
-1.35699634,
0.81331261
],
[
-0.03551476,
0.57008088,
-0.33036202
],
[
0.21509878,
0.39915693,
1.33411473
],
[
-0.48905507,
-0.60568851,
0.64432937
],
[
-0.21377475,
-0.94492668,
1.71475647
],
[
0.5778404,
0.80954687,
0.7997318
],
[
-1.55813807,
-0.76681821,
-1.42577022
],
[
0.46089191,
-0.21329367,
0.13340154
],
[
-0.46255656,
-0.49051453,
0.56677115
],
[
-0.51100022,
0.02161464,
-0.33938126
],
[
1.20402579,
0.40676629,
0.31173857
],
[
-0.40278123,
0.19184264,
0.82863442
],
[
-0.06372836,
-0.37220747,
-0.12290639
],
[
-0.10651632,
-0.71266437,
0.41728114
],
[
-0.5575934,
-0.13121315,
0.30166199
],
[
-0.22875905,
0.42217588,
-0.68646675
],
[
0.05169947,
0.04690237,
0.2293894
],
[
0.17618865,
-0.56542768,
-0.43445847
],
[
-0.17794158,
0.18088259,
0.12007111
],
[
-0.49136438,
-0.69051438,
1.61156357
],
[
0.50174047,
-0.61106302,
0.23249321
],
[
0.39617582,
-0.22982031,
-0.47825678
],
[
0.74967668,
-0.20895435,
-1.49800268
],
[
-0.30189356,
-0.2764275,
-0.06309063
],
[
0.07066439,
0.98446105,
-0.0971904
],
[
0.37971686,
-0.63972112,
-0.5385954
],
[
0.48438006,
0.58024732,
-0.99019083
],
[
0.51339407,
1.65116408,
-0.41974633
],
[
0.52420881,
0.33032032,
0.16667144
],
[
-0.53018043,
-0.88596902,
0.30945855
],
[
-0.44414846,
0.23457818,
-0.35741247
],
[
-0.01456758,
-0.62399558,
0.28975772
],
[
0.32485291,
-0.56907079,
0.35169112
],
[
0.57421312,
1.31212639,
-0.08968613
],
[
-0.1015639,
0.56685668,
0.40201294
],
[
-0.3918004,
0.13249692,
-0.96838939
],
[
0.53709871,
0.35920482,
0.61562131
],
[
-0.81123678,
-1.07524931,
-0.38766889
],
[
0.40472342,
-0.15437643,
0.69594037
],
[
0.40036422,
0.37013011,
0.95466234
],
[
-1.07245937,
0.35890612,
-0.92166735
],
[
0.73756232,
-0.25040681,
0.05287031
],
[
0.1448081,
-0.17385516,
-0.28173989
],
[
-0.68092773,
-0.53967234,
-0.25992529
],
[
0.06859378,
-0.43001899,
-0.09398329
],
[
-0.16143692,
0.45008724,
-0.94249457
],
[
0.2327506,
0.45140067,
0.28409185
],
[
-0.28792618,
0.7194244,
-0.17273587
],
[
-0.04356816,
0.17276599,
0.31888456
],
[
-0.64837981,
0.15127067,
0.11668613
],
[
-0.30382145,
0.09648038,
0.76936155
],
[
0.07504219,
0.91294554,
1.25827959
],
[
0.76513326,
0.65984225,
-0.96134066
],
[
-0.04811824,
-0.30982712,
-0.48370287
],
[
-1.09436536,
0.40149023,
0.06156221
],
[
0.83228975,
-0.33873097,
-0.10518275
],
[
-0.93341258,
-0.25901378,
0.0739651
],
[
-0.18130312,
0.53252688,
-0.48736674
],
[
-1.04584321,
-0.10464025,
0.51476451
],
[
0.32264065,
-0.01324656,
-0.6315335
],
[
0.45494928,
0.15757347,
-0.42528094
],
[
-0.68699766,
0.62909078,
-0.85026886
],
[
-0.16644848,
-0.09256212,
-0.69063767
],
[
0.2758279,
1.12762446,
-0.44052089
],
[
0.64475707,
0.03274102,
-0.04320244
],
[
-0.84642117,
-0.10287146,
-0.48695985
],
[
-0.19273691,
-0.30307426,
-0.93070369
],
[
-0.16349241,
-0.06352619,
-0.50493975
],
[
0.29388615,
-0.44941021,
-0.78696168
],
[
0.22895552,
-0.11743564,
-0.43234228
],
[
0.27642167,
0.4512542,
1.4573951
]
] |
[
[
0.05782839761682285,
-0.0011044712218534452,
-0.004861813965373274
],
[
-0.0011044712218534452,
0.044366187115192746,
0.00321172711122861
],
[
-0.004861813965373274,
0.00321172711122861,
0.033690433819367344
]
] | true
| null | null | null | null | null | 2.520747
| 0.989609
| null |
CO_9971828678338891587310389
|
9971828678338891587310389440508752029317534727181992409275119628112531825329998826639100943714213421635420117849507785295226735877638845254844369890523280
|
13268289830050959500436675287678479267704097559492741169631202881496162823890192804784814858426278326629584385113528564054669995668106510011421577133458612
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25311025,
1.50275699,
8.40819231
],
[
1.02593844,
10.27343818,
6.44761619
],
[
1.95932136,
5.70589042,
3.94285228
],
[
2.3086836,
7.1292915,
0.96087974
],
[
11.2031493,
5.09791713,
10.1928547
],
[
9.21910618,
8.47703428,
4.71402118
],
[
7.60418006,
0.37174535,
8.40923882
],
[
5.87637014,
2.71072484,
6.44048889
],
[
9.55590247,
2.41069102,
0.0531169
],
[
9.70528883,
0.67005617,
5.4097551
],
[
1.30186094,
9.64034365,
9.75664931
],
[
5.82520679,
6.50651343,
4.34459024
],
[
4.58171502,
10.80642037,
5.98168659
],
[
5.75880282,
2.48293221,
10.26821423
],
[
5.17944583,
6.53600323,
9.72775465
],
[
10.88533976,
5.9867185,
6.94084481
],
[
7.14848534,
4.68293029,
1.25058939
],
[
4.13674985,
1.20065021,
3.00552554
],
[
8.48255189,
7.81683381,
8.42788692
],
[
10.17744685,
5.85169053,
2.11671602
],
[
2.58247274,
2.20279093,
5.99056703
],
[
4.66631788,
10.07572629,
0.0159647
],
[
0.78864428,
2.68026942,
3.14850731
],
[
9.37973259,
10.28851849,
11.18001946
],
[
3.08409757,
7.53076128,
6.62355733
],
[
2.17438026,
1.23357524,
0.19425411
],
[
2.7761266,
4.27857135,
8.54032637
],
[
3.48808262,
4.16951411,
0.429258
],
[
7.32918715,
8.04061318,
0.57631388
],
[
7.57235376,
11.09370527,
2.35365262
],
[
3.4159544,
8.99036322,
3.2704995
],
[
8.7590957,
3.67674208,
4.82428185
],
[
0.8936162,
5.23789,
8.29998059
],
[
7.50058627,
7.58876088,
4.59854926
],
[
6.16106794,
0.41119416,
6.92570411
],
[
10.47988469,
9.97703435,
5.53928608
],
[
3.52159068,
8.74676529,
1.18350316
],
[
0.30805979,
4.77901009,
3.16168505
],
[
10.36399222,
2.25212557,
4.15282874
],
[
3.73306581,
6.26453541,
8.10307458
],
[
9.56402394,
7.54797733,
6.63526415
],
[
8.02969591,
9.82028536,
8.15037466
],
[
1.22001513,
6.59138548,
5.85123485
],
[
8.57424274,
8.47062267,
10.40882223
],
[
9.34585077,
1.1456569,
7.35557243
],
[
1.75441238,
8.8122058,
7.72217269
],
[
3.78307547,
6.22534569,
11.25983263
],
[
2.86901261,
0.19865507,
6.89494438
],
[
9.80691332,
4.41836012,
0.41603721
],
[
1.99506938,
3.67863752,
4.70859705
],
[
1.82597991,
4.40247574,
10.49420298
],
[
3.6337342,
2.21800787,
10.71057849
],
[
8.99765243,
0.50989551,
1.23653735
],
[
5.37537761,
3.61557724,
0.76842534
],
[
8.62610308,
9.39149788,
1.46503253
],
[
11.25333196,
9.871337,
11.22460396
],
[
2.76215081,
5.36167327,
2.03050063
],
[
1.66813185,
7.90571855,
10.48645221
],
[
6.69822711,
4.15037386,
5.42299322
],
[
10.21862275,
7.27354036,
3.53181979
],
[
8.4898045,
10.58016969,
4.20117862
],
[
0.83478036,
0.95542241,
10.05226223
],
[
2.94894792,
10.78200972,
10.44441209
],
[
9.93704318,
6.27694817,
8.84206619
],
[
10.02170359,
4.58769023,
5.93850106
],
[
8.34759201,
6.55804895,
1.57251191
],
[
6.18798797,
9.88909199,
1.33233732
],
[
6.06081761,
5.43657316,
2.76798881
],
[
5.13816378,
8.16422946,
3.50459193
],
[
2.38515512,
9.32371691,
5.11963135
],
[
9.09993811,
0.67302848,
10.06284063
],
[
6.60270042,
5.97486631,
11.1100213
],
[
4.62354656,
8.82316454,
6.58916443
],
[
0.13315576,
10.64013088,
8.27730948
],
[
4.6310994,
4.31122278,
9.6318952
],
[
2.12824373,
1.26435956,
3.90642573
],
[
1.60899385,
2.65140909,
7.73893476
],
[
0.2193724,
6.19382552,
0.71092741
],
[
3.58133639,
0.05126339,
1.48954005
],
[
6.21352263,
1.12312707,
2.65475754
],
[
4.47782496,
1.75025693,
5.16322554
],
[
6.83335104,
6.90954828,
8.49216841
],
[
6.05890043,
0.37535993,
10.23559985
],
[
3.86045438,
6.33571354,
4.97785742
],
[
0.31845975,
0.96365424,
6.31002548
],
[
1.91752733,
7.56836553,
3.01261331
],
[
8.79537892,
4.24398983,
2.92211455
],
[
10.58286669,
3.11646473,
9.74421807
],
[
2.85644859,
2.53342213,
1.8428137
],
[
7.5787042,
2.92297537,
11.27248502
],
[
0.38901113,
2.06813876,
1.26841259
],
[
4.39497513,
10.73493453,
4.0347525
],
[
8.01742906,
1.94501656,
5.4591235
],
[
5.49409466,
8.38229465,
10.66324781
],
[
6.52093697,
2.53367092,
8.42102608
],
[
3.95027336,
3.44357799,
6.89062816
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_967"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6816190289087657339639641
|
6816190289087657339639641153051899919103084443548073070403236359478498519291599828965439625063887978376771292909991807951443295062164578191956870465597141
| 2025-04-16T17:21:07
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.895132
|
[
[
-0.40479953,
-0.10272241,
0.07605568
],
[
-0.24488652,
-1.93303756,
-0.72853457
],
[
-0.24058815,
0.78727723,
-1.42311031
],
[
0.33721396,
-0.81415206,
-0.42560437
],
[
-0.25732662,
-0.32153515,
0.75963899
],
[
-0.37770873,
0.96075509,
0.82477093
],
[
0.80002813,
-0.23699409,
-0.3727342
],
[
0.03893734,
0.51117016,
0.67197347
],
[
-0.28685505,
0.44410416,
-0.23566444
],
[
0.52190916,
0.96428053,
-0.17347788
],
[
0.53674986,
-0.39953003,
1.14451254
],
[
-0.11174139,
0.89744877,
-0.50060711
],
[
0.39529693,
0.67328073,
-0.95560184
],
[
-1.20626116,
-0.9990726,
-1.13069573
],
[
0.24225952,
-0.00939778,
0.49648032
],
[
0.59819137,
0.25395055,
1.09863745
],
[
0.49984154,
0.67172226,
0.2121497
],
[
0.22323265,
-0.24661557,
-0.01746593
],
[
-0.00013428,
-0.1334433,
-0.60418778
],
[
0.62070354,
-0.494738,
-1.0192366
],
[
1.05030033,
0.86529726,
-0.62980198
],
[
0.6332661,
-1.45763095,
0.50387523
],
[
-0.20909472,
0.56352613,
1.19080857
],
[
0.21979238,
-0.46819743,
0.29461003
],
[
-0.5039181,
1.2868883,
0.75122069
],
[
1.10045131,
0.80438143,
-0.26191439
],
[
-0.14382309,
0.74463099,
0.48307808
],
[
-0.63444101,
-0.35553631,
-0.47018855
],
[
1.25071783,
0.74871517,
0.15269877
],
[
0.62171027,
0.37552744,
-0.23297955
],
[
0.70816293,
-1.16065169,
0.39870528
],
[
0.90747844,
-0.52526045,
0.64004039
],
[
0.19285523,
-0.15940086,
-0.42951363
],
[
0.07067755,
-0.43980816,
-0.44562307
],
[
-0.18399738,
-0.05401794,
0.41443788
],
[
1.02872381,
0.16045333,
0.45810769
],
[
0.85788648,
2.04174644,
-0.11645473
],
[
-0.02006279,
0.5623389,
0.32937138
],
[
0.44902382,
-0.38937167,
0.1200916
],
[
0.2476273,
-0.37881525,
0.286299
],
[
0.00491032,
-0.00375522,
-0.69535607
],
[
-0.37470606,
0.30089046,
0.39111374
],
[
0.46373121,
-0.30309859,
-0.32336174
],
[
-0.32246332,
-0.37840167,
0.60115958
],
[
-0.03594714,
0.14221491,
0.03704863
],
[
0.00700885,
0.11063223,
-0.26423873
],
[
-0.24820718,
0.00771459,
0.05210656
],
[
-0.44215346,
0.65500346,
0.15564187
],
[
0.37580613,
0.75155609,
0.24818929
],
[
-0.14648534,
-1.87308248,
0.4176055
],
[
0.54810926,
-0.10154673,
-0.37563596
],
[
-0.42625714,
0.10890242,
0.15688539
],
[
-0.01930298,
0.74512927,
0.19646779
],
[
-1.01723578,
0.03426631,
-0.03654736
],
[
-0.25596964,
-0.44860036,
-0.42191567
],
[
-0.6074347,
0.33775547,
-0.1765178
],
[
0.15243325,
-0.62759257,
-0.4888269
],
[
-0.20305681,
0.45115711,
-0.25960456
],
[
-0.15282471,
-0.40232867,
-0.74032376
],
[
0.44596987,
0.05287383,
0.22359623
],
[
-0.57883135,
-0.18474338,
0.09596295
],
[
0.33461702,
0.27285825,
0.09760779
],
[
-0.81338227,
0.00115273,
-0.84600147
],
[
0.35961549,
-0.28007518,
-0.14863407
],
[
-0.74923381,
-0.57422045,
-0.83774381
],
[
-0.13011747,
0.15878129,
-0.22245114
],
[
0.02850412,
0.03431108,
0.13648057
],
[
0.43651411,
-0.06889509,
-0.19515151
],
[
-0.15970622,
-0.34319299,
0.43083856
],
[
0.03925947,
1.11109906,
-0.37210433
],
[
0.29979715,
-0.4718251,
-0.11610475
],
[
-0.69906775,
-0.92051158,
-0.7256562
],
[
0.06124504,
-0.54721971,
-0.18685967
],
[
-0.4998716,
0.78381442,
0.23462845
],
[
0.74207264,
0.1515073,
0.56723448
],
[
-0.11780532,
0.08272869,
0.08051142
],
[
-0.643684,
-0.80613241,
-0.14629155
],
[
-0.41641936,
0.17633675,
-0.2701248
],
[
-0.40071217,
-0.44341971,
0.04105116
],
[
-0.28973498,
0.16773733,
0.07053139
],
[
-0.12322017,
0.43188132,
-0.30360314
],
[
-0.39456803,
-0.58869333,
0.36734048
],
[
-0.04086828,
0.45763813,
0.08944481
],
[
-0.30767392,
-0.34195399,
0.04061014
],
[
0.82173856,
-0.49684944,
0.75195711
],
[
-0.11592014,
0.73889474,
1.37141592
],
[
0.17508713,
-0.18002399,
0.13657902
],
[
-0.07045767,
-0.09718447,
0.28214425
],
[
-0.1527741,
-0.40265624,
0.02076377
],
[
-0.8013672,
-0.15888057,
-0.11396018
],
[
-0.17709069,
-0.77155892,
-0.13728285
],
[
-0.52808132,
-0.08796013,
-0.12891783
],
[
-1.11170445,
0.89240854,
-0.51127589
],
[
-1.37154785,
0.20104613,
-0.16643318
],
[
0.03662901,
-0.10147869,
0.46989573
],
[
0.35841144,
-0.56160414,
0.38396843
]
] |
[
[
0.06317083924209513,
-0.0011824548962985342,
-0.004835742907128058
],
[
-0.0011824548962985342,
0.04870298536814101,
0.0006558815091655094
],
[
-0.004835742907128058,
0.0006558815091655094,
0.04361060884480484
]
] | true
| null | null | null | null | null | 2.217715
| 0.863401
| null |
CO_2179579266192967912286837
|
2179579266192967912286837998222967657849073097969169789900831007213575018616613637446734975720188551391777414444185731124901779018592404402033218082980259
|
9417664151376293276603732712518839101930514613886519265832170346636882898642168386758179126282446291194977409909188824302508702374446002559198959329258084
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26337958,
1.4831537,
8.33160465
],
[
1.05821781,
10.3654833,
6.34182617
],
[
2.04250531,
5.62178028,
4.08421619
],
[
2.20521375,
7.11091111,
0.78372691
],
[
11.25884753,
5.09453379,
10.17965125
],
[
9.14706043,
8.43331627,
4.78987785
],
[
7.52931914,
0.38316916,
8.44660832
],
[
5.92233526,
2.53601285,
6.35089559
],
[
9.7773407,
2.30987513,
11.32718625
],
[
9.61786797,
0.6305456,
5.35715981
],
[
1.37078993,
9.75166929,
9.58572422
],
[
5.77119384,
6.45891006,
4.44298399
],
[
4.56260343,
10.57970608,
6.10197436
],
[
6.02315773,
2.61648054,
10.35753925
],
[
5.1787886,
6.50453563,
9.621448
],
[
10.84298661,
6.05704113,
7.00634219
],
[
7.24453694,
4.80571147,
1.29539199
],
[
4.11584988,
1.2088042,
3.11770487
],
[
8.45633519,
7.94854686,
8.49022721
],
[
10.17725097,
5.80386962,
2.15598334
],
[
2.38846074,
2.11485605,
5.979224
],
[
4.63057156,
10.11382927,
0.08561039
],
[
0.7735106,
2.58879927,
2.99787402
],
[
9.48939188,
10.37891913,
11.24286572
],
[
2.95119581,
7.49910493,
6.60207163
],
[
2.28640777,
1.19383548,
0.14253595
],
[
2.88085414,
4.26201877,
8.51868455
],
[
3.6243181,
4.26259816,
0.63816054
],
[
7.22378516,
8.08572564,
0.54148944
],
[
7.53406316,
11.02011938,
2.40665714
],
[
3.26842631,
9.0159577,
3.18792441
],
[
8.54408302,
3.82987977,
4.82883927
],
[
0.91311118,
5.28594837,
8.37459996
],
[
7.30806989,
7.69257933,
4.944036
],
[
6.1092093,
0.3764692,
6.8018805
],
[
10.53301859,
10.03627634,
5.35828529
],
[
3.45175804,
8.66803624,
1.14430914
],
[
0.31932771,
4.57344717,
3.01537002
],
[
10.27054189,
2.14765533,
4.01767547
],
[
3.58220298,
6.2845801,
8.15375766
],
[
9.59326234,
7.68214969,
6.70520045
],
[
8.02735148,
9.8417603,
7.95174724
],
[
1.11076041,
6.51102191,
5.82911991
],
[
8.50737358,
8.77813523,
10.37114185
],
[
9.35329667,
0.96397656,
7.37934058
],
[
1.70556344,
8.80180675,
7.68646024
],
[
3.87395207,
6.20673702,
11.2365069
],
[
2.84901652,
0.07614988,
6.6406441
],
[
9.97557215,
4.2615572,
0.45083286
],
[
2.05605375,
3.83515221,
4.80948477
],
[
1.92184819,
4.29079741,
10.60614302
],
[
3.89087853,
2.16755614,
10.74695246
],
[
8.97129037,
0.59228764,
1.22041653
],
[
5.60677305,
3.72781978,
0.76703769
],
[
8.64685655,
9.42675702,
1.54164353
],
[
0.01970957,
9.87455482,
11.09584441
],
[
2.90993914,
5.35143023,
2.19591355
],
[
1.80666155,
7.97320688,
10.35631078
],
[
6.74019619,
4.37893554,
5.60876727
],
[
9.98431868,
7.14177258,
3.64714884
],
[
8.45061388,
10.61174832,
4.15413255
],
[
0.94178775,
0.87988523,
9.98887984
],
[
3.01698187,
10.71948702,
10.42977624
],
[
9.95434284,
6.40331686,
9.00195868
],
[
9.86806876,
4.66084741,
6.1168564
],
[
8.43587516,
6.59347102,
1.43656749
],
[
6.17746792,
9.79592127,
1.41279888
],
[
6.06617196,
5.45420795,
2.83336157
],
[
4.87458313,
7.99621482,
3.47118698
],
[
2.32603209,
8.94420844,
5.12799777
],
[
9.16308982,
0.71163573,
9.97558065
],
[
6.65533898,
6.21963911,
11.20315282
],
[
4.47860795,
8.83143046,
6.88889666
],
[
0.22824514,
10.68110964,
8.11177239
],
[
4.72378623,
4.35644366,
9.53400731
],
[
2.0520602,
1.26917246,
3.99074513
],
[
1.6304356,
2.71893662,
7.8244561
],
[
0.26133785,
6.24268161,
0.64106509
],
[
3.58417115,
0.07281004,
1.47986496
],
[
6.08507078,
1.06585041,
2.65168916
],
[
4.47025852,
1.7128131,
5.13566788
],
[
6.76096473,
7.05363695,
8.41861504
],
[
6.24706037,
0.48094919,
10.13918198
],
[
3.79181282,
6.25603926,
5.12435634
],
[
0.32820588,
1.12603537,
6.13568578
],
[
1.84311835,
7.51056522,
2.75105623
],
[
8.63302215,
4.43578757,
2.90391907
],
[
10.6224782,
3.08903442,
9.55622422
],
[
2.91161523,
2.62701011,
1.88914839
],
[
7.84017631,
3.04960124,
11.24136501
],
[
0.38404029,
2.03977353,
1.12014004
],
[
4.3389531,
10.64107146,
4.07868997
],
[
7.99101149,
1.99313554,
5.4598427
],
[
5.65482258,
8.5001383,
10.55093321
],
[
6.60547921,
2.46394683,
8.29288818
],
[
3.93537138,
3.37758087,
6.95565831
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1134"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1230038775906354481471542
|
12300387759063544814715426616576619442177656231031314996120917648576512796738186038706335951261846971011490418911763414247997734199604076856838047585066893
| 2025-04-16T17:31:19
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.3858
|
[
[
1.20813377,
-0.13893374,
-0.03192424
],
[
1.23545117,
-0.61314387,
0.67439343
],
[
-0.31882753,
-0.73399783,
-1.37192333
],
[
1.28468281,
0.78577727,
0.65712698
],
[
0.02926381,
-0.49554393,
0.22066067
],
[
-0.04437215,
0.63509627,
-0.00881213
],
[
-0.51804418,
0.09038914,
-0.00403828
],
[
0.2259295,
0.44032045,
0.56398915
],
[
-0.55166151,
0.69090392,
0.77487641
],
[
-0.31541259,
0.97714249,
1.0308488
],
[
-0.21265067,
0.82178723,
-0.47906596
],
[
-0.60810809,
-0.73729199,
-1.99226306
],
[
-1.58209089,
0.91943668,
-0.7598422
],
[
-1.0681406,
-2.29185706,
-2.29109405
],
[
0.15984312,
0.58682363,
1.60916051
],
[
0.02363442,
-0.52267158,
-1.1893929
],
[
0.77467765,
1.25235536,
-0.40520036
],
[
0.00672066,
-1.01340446,
-0.01093157
],
[
-0.97454298,
-0.10881076,
0.28740978
],
[
-0.10165653,
-0.08672218,
-0.64363397
],
[
1.01563757,
-0.51937899,
1.40717515
],
[
0.7815855,
-0.24973608,
-0.378489
],
[
0.04081152,
0.40316656,
1.14924472
],
[
-1.3889202,
-0.18585593,
1.31625759
],
[
-0.27447939,
1.53832687,
0.21503687
],
[
0.76517169,
0.83361353,
-0.44597611
],
[
-0.55318233,
-0.61145056,
0.14596911
],
[
-1.31455209,
0.49075609,
-0.69956516
],
[
-1.08499644,
-0.1022907,
-0.11818267
],
[
-0.07537833,
1.18690953,
-0.73264731
],
[
1.51804883,
-0.28133549,
0.48045636
],
[
-0.60212212,
-1.61900539,
-0.08550263
],
[
0.9016111,
-0.33044955,
0.32784301
],
[
0.50166098,
0.42104123,
0.30662707
],
[
0.06462323,
0.19084099,
0.1887267
],
[
-0.67389074,
0.07071499,
-0.59702605
],
[
-0.7902438,
-1.31560559,
0.63475169
],
[
-0.63576078,
0.99425797,
-0.64094377
],
[
0.51828305,
0.17595872,
-0.63692497
],
[
0.06808772,
0.1212047,
0.31055282
],
[
-0.05340691,
-0.15645441,
0.94857556
],
[
0.41747091,
0.35309906,
-0.03490928
],
[
-0.04481139,
-0.15789456,
1.15533747
],
[
0.9676539,
-0.39344324,
-0.88068115
],
[
-0.4747341,
-0.52752305,
-0.26337139
],
[
-0.57644036,
0.20208468,
0.17886696
],
[
0.0942205,
-0.46714183,
-0.34208739
],
[
1.05958669,
-0.60593438,
-0.90413501
],
[
0.16859097,
-0.58037574,
-0.62414667
],
[
0.01837433,
1.92279447,
-0.73345481
],
[
-0.65193002,
0.29527291,
-0.75561336
],
[
0.19175891,
0.52039744,
0.16312316
],
[
-0.10716141,
-0.87286689,
-0.52817029
],
[
-0.07732307,
0.28164319,
1.51311907
],
[
0.60707025,
0.64370101,
0.16486652
],
[
0.41905531,
-0.10292441,
0.02507099
],
[
-0.53527637,
0.22009562,
0.20064338
],
[
-0.17276725,
-0.90187992,
0.32929323
],
[
-0.36488532,
0.25857333,
-0.06316892
],
[
0.6957972,
0.34198263,
0.1192759
],
[
0.12548101,
-0.38096862,
0.49443595
],
[
-0.99205766,
0.41115925,
-0.15879995
],
[
0.85440837,
0.48770316,
0.20746397
],
[
-0.3860843,
0.76218937,
-0.70672171
],
[
0.54802879,
0.63475317,
1.13415048
],
[
-0.46477594,
-0.44689659,
-0.63698194
],
[
0.15300678,
-0.13408375,
-0.17848344
],
[
-0.31076974,
0.66110307,
0.65517319
],
[
-0.52854822,
-0.0237242,
0.34049846
],
[
-0.30284569,
0.67206478,
-0.12986504
],
[
0.40159495,
-0.09510707,
-0.27410125
],
[
0.59720547,
0.20912131,
0.96928743
],
[
0.36216678,
-0.79986869,
-0.31854278
],
[
-0.36666565,
-0.48165728,
0.29136885
],
[
0.33086012,
-0.77607314,
0.46158707
],
[
-0.22098323,
-0.90964274,
-0.05877337
],
[
0.13695571,
-0.28776534,
-0.38357613
],
[
-0.35797261,
-0.30355204,
0.1262331
],
[
0.04347576,
0.40767809,
0.31986178
],
[
0.17127395,
-0.08313358,
-0.15726283
],
[
-0.05900134,
0.31827097,
-0.22961879
],
[
0.72843047,
0.20444429,
-0.70963207
],
[
0.66850587,
0.46803386,
0.21187066
],
[
-0.01648496,
-0.27015833,
0.79449956
],
[
-0.35999782,
-0.02364936,
-0.65387513
],
[
-0.08086169,
-0.65341163,
-0.30540128
],
[
0.86628863,
0.23397468,
-0.26928491
],
[
-0.31624585,
0.13797211,
0.65907554
],
[
-0.22104482,
-0.4215769,
0.01906672
],
[
-0.20472222,
0.24884833,
0.53762446
],
[
0.02824024,
-0.70675256,
0.05336012
],
[
0.16911836,
-0.24388893,
0.40872545
],
[
0.06000154,
0.34179879,
-0.31646952
],
[
-0.58793017,
-0.81876685,
0.35395672
],
[
0.41382277,
0.14655241,
-0.78884222
],
[
0.07299082,
-0.3220963,
-0.11053056
]
] |
[
[
0.05552919440028818,
0.0007751409450600318,
-0.006401045257344452
],
[
0.0007751409450600318,
0.04748686726062106,
0.0038773195035751704
],
[
-0.006401045257344452,
0.0038773195035751704,
0.04112135513942459
]
] | true
| null | null | null | null | null | 3.412132
| 1.007963
| null |
CO_5880471667879917783686151
|
5880471667879917783686151984645273998568921989253876392224773319315444492531786467693006694379648056333532811403221322352984061798059228177176108680258360
|
2499854055708883027869799403576053555503225038301074137669707824598021513611609530173800905392883429103334558175405079071094487472855663572932803735943532
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24463914,
1.47098485,
8.33439025
],
[
1.055744,
10.31041251,
6.33174559
],
[
2.05020317,
5.6502127,
4.06746987
],
[
2.19252658,
7.10328553,
0.76170272
],
[
11.26934878,
5.10436467,
10.2204851
],
[
9.13463259,
8.41984396,
4.79363836
],
[
7.53920055,
0.39119309,
8.47498805
],
[
5.91646769,
2.51587503,
6.36659767
],
[
9.77584825,
2.33662533,
11.28369244
],
[
9.66273651,
0.61807392,
5.34062036
],
[
1.37508247,
9.70482069,
9.60344081
],
[
5.78215744,
6.49692297,
4.4334095
],
[
4.55069539,
10.62707516,
6.12675945
],
[
5.98469028,
2.64214401,
10.35866756
],
[
5.16480646,
6.50234733,
9.58268994
],
[
10.88268819,
6.06692243,
7.05564953
],
[
7.20157222,
4.77565972,
1.30073716
],
[
4.10113823,
1.26523816,
3.10296116
],
[
8.46041825,
7.92666995,
8.46471782
],
[
10.19073177,
5.73990139,
2.15891883
],
[
2.35924931,
2.14239694,
5.96925977
],
[
4.6323554,
10.12642094,
0.07598163
],
[
0.79583673,
2.60256037,
3.02443354
],
[
9.47866427,
10.39082207,
11.20352941
],
[
2.93534464,
7.50830532,
6.58569952
],
[
2.28503746,
1.16997839,
0.15749039
],
[
2.90606307,
4.30864961,
8.53132493
],
[
3.63220936,
4.22644998,
0.62688401
],
[
7.26844172,
8.08807584,
0.5598142
],
[
7.55133982,
10.99880782,
2.42226507
],
[
3.2847651,
9.01361304,
3.18131021
],
[
8.58726799,
3.81720042,
4.83174881
],
[
0.88850532,
5.32503294,
8.33736075
],
[
7.34060791,
7.58265017,
4.87012212
],
[
6.09552807,
0.35174314,
6.85933152
],
[
10.62177203,
10.01690711,
5.42744721
],
[
3.42994605,
8.91252331,
1.12726304
],
[
0.33106217,
4.58452679,
3.14923002
],
[
10.31986283,
2.08156246,
4.1616377
],
[
3.59250313,
6.21661899,
8.04069531
],
[
9.58622997,
7.66942581,
6.63678979
],
[
7.86863274,
9.78064972,
8.03894513
],
[
1.09896805,
6.51516649,
5.66845373
],
[
8.39946934,
8.78432344,
10.40717401
],
[
9.37980872,
1.07930788,
7.39082648
],
[
1.67444116,
8.70669686,
7.65090505
],
[
3.8357674,
6.30454016,
11.2791911
],
[
2.81263189,
0.14641689,
6.80240347
],
[
9.95775836,
4.38024422,
0.52947887
],
[
1.96481393,
3.65323315,
4.80167361
],
[
2.03104026,
4.32027577,
10.6061036
],
[
3.81450682,
2.15912899,
10.71167235
],
[
8.99326347,
0.71594153,
1.30322978
],
[
5.56866723,
3.72444856,
0.65746496
],
[
8.5959445,
9.38260089,
1.49057761
],
[
11.25771254,
9.85838879,
11.0153672
],
[
2.91732,
5.31324941,
2.15326629
],
[
1.8323913,
7.99143352,
10.35027655
],
[
6.73716542,
4.28239961,
5.51792319
],
[
9.89669593,
7.08496848,
3.65555004
],
[
8.43656116,
10.56488068,
4.16590803
],
[
1.03882977,
0.89537296,
9.98346624
],
[
2.92978727,
10.63635837,
10.37665911
],
[
10.00078822,
6.29560001,
9.06213366
],
[
9.88957893,
4.72884069,
5.95414683
],
[
8.40690708,
6.61157633,
1.48296982
],
[
6.16736411,
9.80267323,
1.45794329
],
[
6.09775104,
5.38934015,
2.80415013
],
[
4.96536512,
8.00905958,
3.43950343
],
[
2.39972368,
9.02653995,
5.1468131
],
[
9.15219226,
0.6774427,
9.98541799
],
[
6.56501368,
6.11061076,
11.07079012
],
[
4.41226459,
8.88377276,
6.9467628
],
[
0.23923356,
10.72055212,
8.13630812
],
[
4.7371806,
4.47311278,
9.55671389
],
[
2.05211469,
1.32914567,
3.97145181
],
[
1.52464784,
2.7834839,
7.82594016
],
[
0.26368024,
6.32353891,
0.62812743
],
[
3.49876446,
0.08637027,
1.47554658
],
[
6.06059023,
1.04311586,
2.68893472
],
[
4.465921,
1.75065528,
5.13835287
],
[
6.79425378,
6.95068554,
8.49653335
],
[
6.13740493,
0.45544626,
10.11316389
],
[
3.7630267,
6.27817177,
5.00886573
],
[
0.43667976,
1.04220462,
6.25669524
],
[
1.88299939,
7.57672719,
2.88171485
],
[
8.56614075,
4.32561437,
2.89849516
],
[
10.65477761,
3.11766646,
9.58452238
],
[
2.91133494,
2.66661052,
1.89089292
],
[
7.83555566,
2.99799921,
11.10534367
],
[
0.32450984,
2.1177912,
1.11796374
],
[
4.18004754,
10.71324059,
4.06765873
],
[
7.90766588,
1.9656922,
5.43528046
],
[
5.59996387,
8.60856822,
10.49078916
],
[
6.56188888,
2.42308499,
8.38801098
],
[
3.97840407,
3.31626862,
7.08828668
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1114"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1229882583128986568323956
|
12298825831289865683239564898211421550802863304936796699632972184279161307098878977288778067734848398561000871366905476757395070679681941334278642206413844
| 2025-04-16T17:06:11
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.632506
|
[
[
-0.37739471,
-0.47010436,
0.38593306
],
[
0.4251754,
-1.27965669,
-0.99677474
],
[
-1.01394062,
-0.75755874,
0.17951264
],
[
1.36104283,
0.31584136,
-0.17569152
],
[
-0.11965634,
1.47686542,
-1.69118032
],
[
0.14658653,
0.51892821,
1.16974193
],
[
0.2872559,
-0.89109877,
0.2642298
],
[
0.46090965,
-0.30750967,
0.1848648
],
[
-0.64529464,
-0.47883281,
0.13453132
],
[
-0.12305961,
-0.46807279,
-0.06772334
],
[
0.21217971,
-0.51782638,
0.28600518
],
[
0.52527844,
0.05339991,
-0.70975066
],
[
-0.2128293,
0.63469158,
0.23859834
],
[
0.62689529,
0.57977468,
-0.33071876
],
[
0.61881855,
-0.19359846,
-0.68299297
],
[
0.91925215,
0.94891003,
0.27827464
],
[
1.28908407,
0.05370492,
0.40189654
],
[
-0.83727584,
-0.90614237,
-0.5161202
],
[
-1.43360028,
1.10791863,
0.31115395
],
[
-0.73335804,
-1.06454583,
0.73896706
],
[
-1.13705252,
0.36307229,
0.12811017
],
[
0.46562077,
-0.43254872,
0.77983233
],
[
-1.50049472,
0.37797457,
0.40420893
],
[
-0.57541021,
0.10062287,
0.21197842
],
[
-0.25122313,
-0.38687965,
1.18587193
],
[
-1.11384631,
-0.08868029,
0.35841732
],
[
-0.22483161,
-0.21030998,
-1.04487729
],
[
-0.64133844,
-1.78542785,
-0.09182178
],
[
0.43565047,
0.56628002,
-1.71888244
],
[
0.30497728,
0.49236203,
0.05061465
],
[
0.15458247,
1.24675568,
-1.32014654
],
[
0.79453692,
0.76789089,
0.24926266
],
[
0.10238372,
-0.52470427,
-0.16408965
],
[
-0.92222741,
-0.25861104,
0.18254448
],
[
-0.51127349,
-0.04190455,
-0.72451624
],
[
-0.68258668,
-0.20721749,
-0.23831985
],
[
-0.37029116,
0.4745261,
0.18317564
],
[
0.84839816,
0.5173279,
0.12277818
],
[
1.41450966,
-1.21680006,
-0.42800437
],
[
-0.19124135,
0.49258222,
-0.82275415
],
[
-0.13815799,
-1.21517066,
0.01489495
],
[
-0.17352086,
-0.58579452,
0.05509676
],
[
0.10082109,
-0.0522916,
-0.3621444
],
[
0.33138817,
-0.38709777,
0.88763729
],
[
0.85642155,
0.01441661,
-0.46496662
],
[
0.76466862,
-0.01106666,
-0.07441109
],
[
0.41043925,
0.71741905,
-0.55290004
],
[
-0.23283073,
-0.23452836,
0.11107015
],
[
-0.27900609,
0.14733397,
-0.58975961
],
[
0.57793106,
1.86190345,
0.12788194
],
[
0.67237582,
-0.05365701,
0.07117085
],
[
0.93764662,
0.1933304,
-0.4083724
],
[
0.27632113,
-0.19709872,
-0.40401523
],
[
-0.23900716,
0.15722308,
0.06102267
],
[
-0.0166804,
-0.0091325,
0.22206361
],
[
1.28921821,
-0.02511399,
-0.79388176
],
[
-0.31715683,
0.09999746,
1.01639044
],
[
-0.08257113,
0.49666387,
0.13440231
],
[
-0.70475042,
0.71278235,
0.13805661
],
[
0.7430134,
-0.65042722,
-1.27768615
],
[
0.23062399,
0.29730594,
-0.30083225
],
[
-0.22927871,
-0.41748189,
-0.12978007
],
[
-1.12458982,
-0.23351671,
-0.98218934
],
[
0.45668225,
-0.52443253,
0.44141052
],
[
0.38403315,
0.2294015,
-0.02749117
],
[
0.30901765,
-0.14380114,
-0.47179776
],
[
-0.56534673,
0.19333613,
0.56350012
],
[
-0.50037569,
0.41553556,
1.18872847
],
[
0.37355858,
-0.83760211,
0.31401583
],
[
0.22636355,
-0.16922613,
0.29500869
],
[
-0.3953722,
-0.98624822,
0.21176629
],
[
0.06664772,
-0.40185208,
-0.11014766
],
[
0.1627516,
0.71521226,
-0.63972011
],
[
-0.37082296,
0.19110615,
0.75710886
],
[
-0.60596301,
0.43617853,
-0.07803982
],
[
0.62684803,
-1.23346485,
0.45813415
],
[
0.66921924,
0.65649445,
0.11040968
],
[
-1.02892081,
-0.3301608,
0.33984819
],
[
-0.05189385,
0.11911761,
0.20419012
],
[
0.01359406,
0.47702076,
0.17631903
],
[
0.83076695,
-0.02413708,
-0.03706652
],
[
0.19850644,
-0.37744424,
0.16783507
],
[
-0.56967966,
0.58781826,
-0.34687292
],
[
0.3188484,
0.14587692,
-0.40127831
],
[
-0.06882224,
1.42360234,
0.0397829
],
[
0.01880876,
-0.16965139,
0.42239244
],
[
-0.5969524,
-0.16201383,
0.02974725
],
[
-0.27188926,
2.40750474,
0.56175236
],
[
0.5211212,
-0.21787934,
-0.20932085
],
[
0.43135907,
-0.06906181,
0.15528868
],
[
-0.29130349,
-0.35910566,
0.1143843
],
[
0.15650557,
-0.99214938,
-0.06829325
],
[
-0.37415797,
-1.05534138,
0.10065892
],
[
-0.29260667,
0.57932321,
1.00113223
],
[
-0.86028542,
-0.17436369,
0.50758474
],
[
-0.28727763,
0.48844241,
0.98071912
]
] |
[
[
0.024051074044982097,
-0.00537067389343346,
0.00782126214258637
],
[
-0.00537067389343346,
0.023518871553115602,
0.001665324206683119
],
[
0.00782126214258637,
0.001665324206683119,
0.031044709262555734
]
] | true
| null | null | null | null | null | 2.48708
| 0.982375
| null |
CO_1593972946362123894825478
|
1593972946362123894825478005273609128774101910891214802411180217328485749782052536033273511314809628950374248502881047801198975062052304725822855510190870
|
7702964343974705206758680995944546590267847763613179656447671592883260857207620897738463432207126898657748249194789828016876785271687275868357407087772854
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.11319876,
1.59761468,
8.73633769
],
[
1.02231854,
10.43515664,
6.43090409
],
[
1.89037096,
5.61736765,
4.11648853
],
[
2.1999889,
7.02022383,
1.03238677
],
[
10.89814102,
5.14867329,
10.339817
],
[
9.10996782,
8.68704066,
4.93109753
],
[
7.59995062,
0.29049898,
7.82046164
],
[
5.81369654,
2.62343088,
6.16494718
],
[
9.77041596,
2.47135386,
0.27871036
],
[
9.75441082,
0.76410617,
5.35807082
],
[
1.39291598,
10.03625901,
9.76386419
],
[
5.91136882,
6.46917236,
4.58084831
],
[
4.55105714,
10.16261285,
6.01626336
],
[
6.29080116,
2.79116103,
9.96879402
],
[
5.18015064,
6.48870768,
9.52345055
],
[
10.71069484,
5.83149333,
7.09346553
],
[
7.25775422,
5.00262428,
1.25113174
],
[
4.04526361,
1.03836651,
2.96466892
],
[
8.42423291,
7.82886466,
8.18862028
],
[
10.2212,
6.26619768,
2.15313362
],
[
2.56976098,
2.02169938,
5.79374973
],
[
4.17488625,
9.48940888,
0.19130763
],
[
0.54580759,
2.80878392,
3.27659582
],
[
9.24854636,
10.58153388,
10.86364922
],
[
2.60626865,
7.53869412,
6.94959813
],
[
3.16912619,
1.23933745,
11.13308532
],
[
2.79112784,
4.14609435,
8.64640246
],
[
3.85046546,
4.309926,
0.7320994
],
[
7.24553802,
8.13756921,
0.36106532
],
[
7.51079408,
10.88413237,
2.26463838
],
[
3.32083726,
8.4925671,
3.80690378
],
[
8.44648562,
3.84706602,
4.70067848
],
[
0.8848401,
5.27842271,
8.69478248
],
[
7.61090494,
7.34193482,
4.96146991
],
[
5.85946826,
0.1918221,
6.74216255
],
[
10.58720568,
10.14531092,
5.49752626
],
[
3.79530776,
8.17194647,
1.83503302
],
[
0.08957234,
4.89380745,
3.16717365
],
[
9.99433468,
2.51871648,
4.24405202
],
[
3.50021669,
6.04888216,
8.29140287
],
[
9.89255521,
7.67740193,
6.68787893
],
[
8.15737757,
9.70888868,
7.24964226
],
[
1.09884535,
6.23907122,
6.02681763
],
[
8.29946068,
8.72246171,
9.96940627
],
[
9.39177069,
1.09452607,
7.28776699
],
[
1.3890577,
8.73960298,
8.03161026
],
[
3.45224317,
6.00664264,
11.09618497
],
[
2.92409133,
0.06962927,
6.50128824
],
[
9.86216459,
4.63955249,
0.65350517
],
[
1.68468625,
3.6517389,
4.8510742
],
[
2.65234978,
3.40614958,
10.4723442
],
[
4.92216656,
1.55095619,
10.46094259
],
[
8.70266286,
0.82301972,
1.21501642
],
[
5.72400354,
3.7815504,
0.93586602
],
[
8.632801,
9.51583687,
1.13845947
],
[
11.02705964,
9.79095723,
10.777195
],
[
2.80729964,
5.21442197,
2.16569798
],
[
2.31562895,
8.55455742,
11.01019481
],
[
6.47968483,
4.40992085,
5.27822059
],
[
10.02400655,
7.63254846,
3.650978
],
[
8.38293387,
10.52153835,
4.12025776
],
[
1.4280224,
0.88560416,
10.1000957
],
[
3.45649629,
10.71087974,
10.15395934
],
[
9.70580138,
6.2016786,
8.9174
],
[
9.49333105,
4.62447977,
6.18785066
],
[
8.40318295,
6.86984375,
1.4408862
],
[
6.15307392,
9.6408988,
1.12652231
],
[
6.10912863,
5.91782134,
2.70932904
],
[
5.14871589,
8.58569624,
4.63611069
],
[
2.12712607,
8.92540048,
5.42803272
],
[
10.0717818,
1.0423084,
10.23163825
],
[
6.55932885,
6.22586708,
11.11691635
],
[
4.20200636,
8.63860932,
7.28145224
],
[
0.37025664,
10.98653837,
8.17533411
],
[
5.14427052,
4.32343434,
9.53255056
],
[
2.05262486,
1.61028871,
3.63034304
],
[
1.50217692,
2.63276745,
7.68919803
],
[
0.35165647,
6.46779163,
0.45535506
],
[
3.55736713,
11.17607666,
1.29552885
],
[
5.97535903,
0.68138504,
2.66226246
],
[
4.39043243,
1.96493266,
4.8187085
],
[
6.66097464,
6.94276414,
8.19614786
],
[
7.70854448,
11.27535559,
9.70492787
],
[
3.59289808,
6.54679463,
4.91760789
],
[
0.48202584,
0.90852702,
5.68154049
],
[
1.60798756,
7.37624592,
3.02302211
],
[
8.6747805,
4.75769785,
2.92173513
],
[
10.89022619,
3.17323032,
9.90070886
],
[
3.34767221,
2.44731969,
1.51793395
],
[
7.88562027,
3.30128676,
11.07862836
],
[
0.07898329,
2.48790282,
1.41567738
],
[
3.72046554,
10.61106401,
4.06824118
],
[
7.70023902,
2.11024979,
5.32425301
],
[
5.34860486,
8.29906992,
10.3091922
],
[
6.85132141,
2.3704991,
8.00530372
],
[
3.96196082,
3.15354307,
6.97634595
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4304"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1230401043696240493806373
|
12304010436962404938063736354246935267024554172459363178887623556600720110636049474538736134960481927312791478732801204735022470363308502279726927893906411
| 2025-04-16T20:38:45
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.524861
|
[
[
-0.58770652,
1.21461257,
0.26106701
],
[
-0.21515922,
-1.5197184,
0.97421278
],
[
0.67293939,
1.13993073,
-0.29555049
],
[
0.07183832,
-0.16349666,
-0.03360169
],
[
-0.41665043,
0.07254305,
0.99802236
],
[
-0.07731868,
0.21254916,
0.39008049
],
[
-0.97912845,
-0.14993329,
-0.92739359
],
[
0.38405266,
-0.59060391,
0.47676725
],
[
-0.56531902,
0.08936252,
0.35634002
],
[
-1.46015664,
-2.47147563,
1.47409935
],
[
-1.48686817,
0.04781907,
0.10736136
],
[
-0.89700224,
0.72360064,
-0.3706775
],
[
-0.13826188,
0.74116056,
0.8010441
],
[
-0.73168402,
-0.59152157,
-0.84448549
],
[
-1.22163931,
0.49452067,
0.62171567
],
[
-0.47877838,
0.54666902,
1.07264898
],
[
0.91159056,
0.1648748,
-0.02143932
],
[
0.2933182,
-0.74823156,
-1.08316225
],
[
0.90012212,
0.15056581,
0.64841921
],
[
0.35205552,
0.70207811,
-0.92245206
],
[
-0.04789355,
0.82656856,
0.23938005
],
[
-0.20934877,
0.46376661,
0.31487213
],
[
0.04617218,
-0.45661901,
-0.89664711
],
[
2.17815062,
-0.59241001,
0.6450869
],
[
0.32320926,
0.88481597,
0.53547702
],
[
-0.21852252,
-0.87904373,
0.00570006
],
[
0.44744418,
-1.1173798,
0.0900394
],
[
0.08534866,
0.49376073,
-0.45597096
],
[
0.73797692,
0.49339483,
0.50224532
],
[
0.68111622,
0.59601157,
0.78553062
],
[
0.05227142,
-0.52649569,
-0.96798938
],
[
0.81030139,
-0.27708229,
0.61106648
],
[
-0.26538883,
0.50160147,
-0.41157466
],
[
0.13845694,
0.19760811,
-0.3663496
],
[
0.14417663,
0.45398004,
0.20228281
],
[
-0.35587876,
0.46162063,
-0.44519995
],
[
-0.33358395,
0.24833332,
0.32072947
],
[
0.33166389,
-1.13280701,
0.86714481
],
[
0.30194429,
0.8696581,
-0.61310235
],
[
0.27962421,
0.90295335,
-0.08755928
],
[
0.45328266,
0.49632523,
-0.38626889
],
[
-0.08222966,
-0.9325943,
0.13071773
],
[
-0.58847025,
-0.00651486,
0.22415494
],
[
-0.59478466,
-0.521984,
0.24509327
],
[
1.19179505,
0.77590425,
-0.15708456
],
[
0.79243823,
-0.41510896,
-0.10993368
],
[
0.41883574,
-0.1241515,
0.09801069
],
[
0.11852264,
0.42235936,
-0.93020363
],
[
-0.10598536,
0.21545935,
-0.20265824
],
[
-0.24816799,
0.15623303,
0.70994566
],
[
-0.11152028,
0.10043018,
0.19412019
],
[
0.38345736,
0.31736806,
0.22435056
],
[
-0.20375462,
0.47036125,
-0.3982254
],
[
-0.18245337,
-0.24950253,
-0.12964981
],
[
0.07299849,
-1.19020666,
-0.8608543
],
[
-0.49189831,
0.05454946,
-0.39915663
],
[
-0.02192667,
-0.2034463,
-0.72855979
],
[
-0.25175445,
0.02126328,
-0.17458046
],
[
-0.97152268,
0.68114278,
-0.0093142
],
[
0.22852635,
-0.71939808,
-0.60084025
],
[
0.43687091,
-0.39548232,
0.76170371
],
[
-0.0509881,
0.17303765,
0.02723615
],
[
0.13517614,
0.35473894,
-0.5414186
],
[
0.13922418,
-0.14354513,
-0.06255952
],
[
-1.11442015,
-1.10266852,
-1.28985823
],
[
-0.88902744,
-0.04868865,
-0.26068341
],
[
-0.30598835,
-0.91533162,
-0.14360369
],
[
0.26521137,
0.56973963,
0.42774026
],
[
0.54168729,
-0.03655227,
0.22091341
],
[
0.88921326,
0.2164015,
0.30430856
],
[
0.03185266,
0.61971217,
-1.04059681
],
[
-0.13153817,
0.22651956,
-0.54222704
],
[
-0.97793739,
-0.20814397,
-0.44407589
],
[
0.16231059,
0.1525965,
-0.09529944
],
[
0.49216673,
0.38042703,
0.51252559
],
[
-0.51186938,
-0.43089573,
-0.32126724
],
[
0.69833851,
0.3103492,
0.15290272
],
[
0.39104329,
0.80887854,
-0.12758573
],
[
-0.30484061,
-0.19087015,
-0.14681973
],
[
0.04879292,
0.4568501,
0.51504717
],
[
-0.18378048,
0.01644808,
-0.1414141
],
[
-1.37274125,
-1.0463146,
0.16509293
],
[
-0.27716136,
-0.46231936,
-0.0534846
],
[
0.81944243,
-0.24800731,
-0.35087332
],
[
-0.78274172,
-0.71884824,
-0.22738167
],
[
0.14912569,
0.2179284,
0.00180637
],
[
0.5156445,
-0.22841498,
0.27526523
],
[
0.11735285,
-0.15463485,
0.38965398
],
[
-0.66237621,
-0.37885917,
0.71719988
],
[
0.05348104,
0.87832655,
0.42942828
],
[
0.792075,
0.30658875,
-0.29312282
],
[
-0.26725026,
-0.4798013,
0.04313899
],
[
0.54084618,
0.70199113,
-0.69330808
],
[
0.72191856,
-0.60478083,
0.56202338
],
[
-0.01633636,
0.23801807,
-0.04369825
],
[
0.61796037,
-0.66351565,
-0.0063154
]
] |
[
[
0.037959737235232036,
0.001577134585036132,
0.004171106121036216
],
[
0.001577134585036132,
0.03608182933735142,
0.00484272895339455
],
[
0.004171106121036216,
0.00484272895339455,
0.03468468823509124
]
] | true
| null | null | null | null | null | 3.226952
| 0.915449
| null |
CO_1940692279450536927905755
|
1940692279450536927905755853467874777111563556168904609468121047223278031982159477170514542795524650204306491556885706133297649165470144397955946939739479
|
3199491547561167376584314757305942061743708889988036124146888211101493067973155270053446223653368727418841434515509563178473262332186372302951051800500098
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04639995,
1.413266,
8.27793691
],
[
1.07524499,
10.40058939,
6.21939451
],
[
1.97388233,
5.57826982,
3.96136092
],
[
2.16519789,
7.26578664,
0.76352836
],
[
11.18167935,
4.99810911,
10.10014147
],
[
9.12785707,
8.57749319,
4.73582026
],
[
7.88054146,
0.48663028,
8.37790921
],
[
5.6742983,
2.61783385,
6.7300678
],
[
9.83218071,
2.28418639,
0.06221668
],
[
9.79615285,
0.85874565,
5.0762897
],
[
1.37784291,
9.91520785,
9.62196395
],
[
5.81045662,
6.37121412,
4.46919015
],
[
4.68575814,
10.61082915,
6.0508637
],
[
5.90853349,
2.3922796,
10.61899798
],
[
5.26618499,
6.39276496,
9.64787418
],
[
10.89401457,
6.07457248,
6.89584813
],
[
7.17021293,
4.65619866,
1.37180381
],
[
4.18297011,
1.11092888,
3.19677177
],
[
8.49723782,
7.9520852,
8.37036939
],
[
10.14160083,
5.79491644,
2.09676276
],
[
2.50792837,
2.04368132,
5.96993399
],
[
4.65748162,
10.11983223,
0.11182992
],
[
1.01259269,
2.70453347,
3.0276142
],
[
9.2975384,
10.31268567,
11.23838602
],
[
2.86458094,
7.56690164,
6.64221222
],
[
2.31902714,
1.2767559,
0.16166352
],
[
2.72253488,
4.38407723,
8.57375387
],
[
3.49387599,
4.24917343,
0.57919475
],
[
7.14289806,
8.03184252,
0.53668922
],
[
7.48144726,
11.06717634,
2.30486826
],
[
3.43900573,
8.63347012,
3.43959872
],
[
8.25945059,
4.05604549,
4.76345133
],
[
0.84394235,
5.1728058,
8.28209961
],
[
7.38154588,
7.42932486,
4.9569101
],
[
6.14688107,
0.36266777,
6.9027885
],
[
10.60254498,
10.06841749,
5.35612871
],
[
3.44262541,
8.81941128,
1.38722118
],
[
0.35462379,
4.78649779,
2.94939566
],
[
10.76540638,
1.79004813,
3.77470112
],
[
3.49255179,
6.22456498,
8.08212601
],
[
9.53794694,
7.64861558,
6.58786323
],
[
8.13965883,
9.9242315,
8.04893077
],
[
1.25988506,
6.42537798,
5.81621702
],
[
8.41185368,
8.6485425,
10.39199377
],
[
9.32854942,
1.0311736,
7.22652272
],
[
1.60354876,
8.86847232,
7.64338212
],
[
3.57025246,
6.21541512,
11.16412115
],
[
2.95841262,
0.04926044,
6.79806697
],
[
9.97989019,
4.2667569,
0.43390799
],
[
2.0774444,
3.66070918,
4.62994855
],
[
1.82994809,
4.21609103,
10.45137376
],
[
3.73823945,
2.29369199,
10.64111485
],
[
8.9993471,
0.57360702,
1.2740248
],
[
5.41722524,
3.76036256,
0.89315395
],
[
8.53909066,
9.40860992,
1.58125957
],
[
11.19048683,
9.97622009,
11.01980635
],
[
3.09139504,
5.20962537,
2.32939345
],
[
1.81284228,
8.18294315,
10.43514656
],
[
6.68493075,
4.15123751,
5.97678837
],
[
10.02156175,
7.36076986,
3.59827996
],
[
8.38825468,
10.71731288,
4.06812403
],
[
1.03537392,
0.88279047,
9.93283573
],
[
2.95353378,
10.72550981,
10.53669967
],
[
9.99575722,
6.41010224,
8.88628974
],
[
9.80544773,
4.81052584,
5.98017251
],
[
8.36483332,
6.55990111,
1.41570639
],
[
6.17865072,
9.76045037,
1.40693324
],
[
6.38398286,
4.86062331,
3.29758846
],
[
5.14719841,
7.63091587,
3.15996307
],
[
2.17651169,
9.08998838,
5.05726682
],
[
9.03222954,
0.61922908,
10.07585239
],
[
6.42082305,
6.08577276,
0.00694898
],
[
4.64516833,
8.76330497,
6.66320407
],
[
0.15736724,
10.73543926,
8.0712689
],
[
4.66952607,
4.42138046,
9.55449273
],
[
2.26297373,
1.29789854,
4.01512337
],
[
1.54334942,
2.68170295,
7.74378369
],
[
0.22697895,
6.17897973,
0.53571749
],
[
3.61165664,
0.24041851,
1.47299449
],
[
6.0503848,
1.10758519,
2.51638033
],
[
4.57675936,
1.71424595,
5.23972788
],
[
6.8711786,
7.01072095,
8.51453261
],
[
5.93046863,
0.43564356,
10.7833491
],
[
3.67340394,
6.58113767,
4.98870876
],
[
0.55817107,
1.13479334,
6.13164215
],
[
1.85138462,
7.41926286,
2.89118805
],
[
8.77674612,
4.37839252,
2.80087714
],
[
10.51721273,
3.00324513,
9.5380139
],
[
2.74709927,
2.67827282,
1.7177137
],
[
7.71006593,
2.88906637,
0.14441065
],
[
0.23172592,
1.94516668,
1.15244421
],
[
4.42554679,
10.54951974,
4.02677752
],
[
8.21660722,
2.13905484,
5.08816001
],
[
5.32672875,
8.46272903,
10.46596328
],
[
6.543235,
2.24847882,
8.63014105
],
[
3.85169585,
3.40748408,
7.06209468
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_200"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1230688447597695564797305
|
12306884475976955647973050295191678589888962678008121213036740964614209511539097078748480075531120649659789606064957136964161026059706067597687296172031788
| 2025-04-17T18:06:06
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.981555
|
[
[
0.32070716,
0.03226852,
0.83551933
],
[
-0.06759427,
0.16663959,
-0.96664169
],
[
-1.24517195,
-1.47001472,
-0.84320339
],
[
0.66836913,
0.83375115,
-0.73860265
],
[
0.75832301,
-0.45359556,
0.95981427
],
[
-0.42551226,
0.69249293,
-0.31750894
],
[
-0.50686657,
-0.39871425,
0.99450277
],
[
-0.19855129,
-0.25266111,
1.12039145
],
[
-0.06304986,
0.15087276,
-0.01868519
],
[
0.51699762,
-0.41551104,
-1.9565232
],
[
0.69299476,
0.34132187,
0.68606544
],
[
0.50007607,
0.11632639,
-1.25575205
],
[
-1.58239864,
-1.66286233,
-1.06488627
],
[
0.34249034,
-2.16231574,
0.52134474
],
[
0.07136628,
-0.04524548,
0.02778077
],
[
0.6011103,
-0.55388081,
-1.48563183
],
[
-0.59622713,
-0.54929008,
-0.45097442
],
[
0.32078817,
-1.09652063,
-0.2221052
],
[
-0.01714166,
1.04285885,
-0.23081516
],
[
1.14368383,
0.24537182,
0.59213386
],
[
0.78965558,
0.60297375,
-0.22188354
],
[
-0.54966937,
0.38971127,
0.15071492
],
[
-0.88188069,
-0.21668833,
0.15126056
],
[
-0.11699834,
1.26347495,
-1.48951061
],
[
0.95402058,
1.1570847,
0.69778598
],
[
0.26584228,
-0.69763398,
-0.87338129
],
[
-0.24608053,
-1.34818596,
-0.65174481
],
[
0.87389246,
-0.4112537,
-0.4123685
],
[
-0.53436635,
0.40448392,
-1.13647084
],
[
-1.45617655,
0.61000984,
-0.73665137
],
[
0.52018243,
1.30627971,
-1.7225669
],
[
-0.32133873,
-0.45739523,
-1.07344565
],
[
-0.77420342,
0.29162908,
0.7763608
],
[
0.3668175,
0.09902459,
-0.30967055
],
[
1.42012493,
1.43328416,
0.4813211
],
[
0.03141503,
-0.53000009,
-0.4151443
],
[
-0.23588134,
0.20119103,
0.47729856
],
[
0.80875408,
-0.17289282,
-0.12443336
],
[
-0.26272351,
0.11581124,
0.52878286
],
[
-0.03770209,
0.55270888,
-0.24834205
],
[
-0.22381154,
0.76307876,
0.3522292
],
[
0.05656066,
-0.45216563,
-0.05457535
],
[
-0.22402629,
0.09692764,
0.67928929
],
[
0.05009627,
-0.56073038,
0.74281498
],
[
0.21994177,
0.35906699,
0.56269864
],
[
0.17927689,
-0.40677524,
-0.27119528
],
[
0.21234072,
-0.63847123,
-0.3107423
],
[
-0.10437873,
-1.00695767,
0.71751132
],
[
0.12249491,
0.78515723,
-0.38651813
],
[
0.26145408,
0.16050452,
-0.85339967
],
[
0.43199314,
0.12731855,
0.59592444
],
[
0.59121044,
0.88723551,
-0.07928514
],
[
0.45337362,
-0.73381854,
0.67813863
],
[
-1.00091029,
0.12862391,
0.38337296
],
[
1.13510254,
0.29360335,
1.16160895
],
[
0.22261165,
-0.32158506,
0.15742315
],
[
-0.10677201,
0.16652579,
0.13293101
],
[
-0.73274891,
0.19304655,
0.11492331
],
[
0.52687244,
-0.70807415,
0.14604584
],
[
-0.70003459,
0.53842572,
0.45837823
],
[
0.4669533,
-0.30397272,
0.58143085
],
[
-0.18556774,
-0.52368687,
-0.3491822
],
[
-0.4093052,
0.20377032,
0.52289316
],
[
0.47943366,
0.15879099,
-0.39655902
],
[
0.47669971,
0.62833344,
1.3938018
],
[
0.02748871,
-0.04825648,
0.47518566
],
[
-0.94119153,
0.09815451,
0.11931941
],
[
-0.86473072,
0.36192256,
0.95676228
],
[
0.28793682,
0.51351378,
0.41624576
],
[
-0.39768833,
0.10619333,
1.17555846
],
[
0.00001369,
-0.17567438,
-0.36953156
],
[
-0.39995436,
-0.54030496,
-0.46386583
],
[
-0.20135836,
0.03435448,
-0.76242801
],
[
0.24747348,
0.00921344,
0.69739517
],
[
-1.3972698,
1.26811309,
-0.65480049
],
[
0.4224935,
0.35135322,
-0.3573483
],
[
0.1108991,
0.28454447,
0.17642118
],
[
-0.31144227,
-0.17125383,
0.76514281
],
[
-0.2409724,
0.56409708,
0.87686101
],
[
-0.15787607,
-0.09018875,
0.15982461
],
[
0.60521168,
0.39200183,
0.13347026
],
[
-0.4591066,
-0.04159294,
-0.35079107
],
[
-0.34947017,
-0.11667787,
-0.38342707
],
[
0.02950238,
-0.27361117,
0.6064522
],
[
-1.22558873,
-0.46288368,
0.27850178
],
[
0.09745161,
-0.49102519,
0.74078713
],
[
1.15042372,
0.18275907,
-0.60605571
],
[
-0.20232707,
0.31683498,
-0.19287038
],
[
-0.20402331,
-0.14268598,
0.60696929
],
[
0.3324703,
-0.05010188,
-0.07580099
],
[
0.42867613,
-0.07802712,
0.16099046
],
[
0.1712449,
-0.30576101,
0.11722384
],
[
-0.65882491,
-0.62848527,
0.66010415
],
[
-0.20946619,
-0.10366131,
-0.14314273
],
[
-0.52720449,
-0.09403592,
-0.85050029
],
[
0.68165871,
0.2404947,
-0.54124617
]
] |
[
[
0.020447008803338045,
-0.0042542918561603825,
0.0007800258933849498
],
[
-0.0042542918561603825,
0.019336582401589867,
0.004471712623307804
],
[
0.0007800258933849498,
0.004471712623307804,
0.023910375081413745
]
] | true
| null | null | null | null | null | 2.530431
| 0.984561
| null |
CO_6924845869063221754923929
|
6924845869063221754923929829275651288297848348409451102316952301195182925686199302841183749036386939432760701222388955538034221845518518100001005883482010
|
1574354075673280369296731278901975858561125966083861059772060796269960567496979324229558996153097666305954886344576911233690830059568510211653323891530796
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02662898,
1.56557222,
8.72845866
],
[
1.14207983,
10.35609541,
6.42564672
],
[
1.86484798,
5.76232065,
4.17099013
],
[
2.14225906,
6.99613109,
1.03544971
],
[
10.68837449,
5.23172672,
10.22058763
],
[
9.24859405,
8.5247198,
4.92514238
],
[
7.61491775,
0.32303915,
7.77993901
],
[
5.7767273,
2.64518271,
6.07403705
],
[
9.62232434,
2.38644476,
0.24565481
],
[
9.8800075,
0.75337856,
5.48815344
],
[
1.43220267,
9.97160183,
9.68192016
],
[
5.96889167,
6.49612865,
4.63671999
],
[
4.58054071,
10.29138815,
6.00449592
],
[
6.22789122,
2.95594935,
9.91183992
],
[
5.20350005,
6.51940873,
9.6206538
],
[
10.83450225,
5.89539438,
7.18140936
],
[
7.30957445,
5.01401693,
1.26073988
],
[
4.01040677,
1.0234422,
2.97489361
],
[
8.28883073,
7.85374934,
8.13404017
],
[
10.08365686,
5.98548924,
2.11989419
],
[
2.36267763,
2.11944576,
5.91334413
],
[
4.22552198,
9.4544256,
0.21652426
],
[
0.58164658,
2.87553095,
3.27551724
],
[
9.25431468,
10.47846782,
10.86374439
],
[
2.6926286,
7.51844923,
6.94707062
],
[
3.16682776,
1.19969898,
11.04155625
],
[
2.83223836,
4.22665153,
8.60926057
],
[
3.67699428,
4.25137148,
0.72699487
],
[
7.2700606,
8.1478433,
0.35513475
],
[
7.56406144,
10.90051954,
2.32097299
],
[
3.43762681,
8.46164207,
3.75268123
],
[
8.57353306,
3.87264668,
4.84847361
],
[
0.90286111,
5.30977838,
8.60711804
],
[
7.62016696,
7.37916588,
5.29355627
],
[
5.82533504,
0.25866668,
6.59881993
],
[
10.62112613,
10.15460251,
5.58673152
],
[
3.8130955,
8.14036432,
1.75731524
],
[
0.04399933,
4.91151486,
3.27433444
],
[
10.17379874,
2.36401203,
4.21655611
],
[
3.55408406,
6.11272678,
8.18748483
],
[
9.88533432,
7.54157692,
6.66600326
],
[
8.0404387,
9.71269779,
7.25910243
],
[
1.15655185,
6.40946314,
5.97500635
],
[
8.33576826,
8.74235595,
9.920604
],
[
9.46657541,
1.08428155,
7.35239075
],
[
1.48920175,
8.77437768,
7.94397018
],
[
3.52778477,
6.10331657,
11.14298474
],
[
2.9221499,
0.14534081,
6.34464043
],
[
9.67103608,
4.53795894,
0.62930683
],
[
1.74431934,
3.85326986,
5.00242159
],
[
2.67984649,
3.39400928,
10.39650679
],
[
4.92373831,
1.53898482,
10.29664778
],
[
8.53446593,
0.80226806,
1.01443294
],
[
5.63363383,
3.97741682,
0.870739
],
[
8.59211987,
9.49251918,
1.0899878
],
[
11.06183887,
9.75054676,
10.61196029
],
[
2.61490618,
5.12568756,
2.17625089
],
[
2.3792394,
8.52763013,
10.99368018
],
[
6.39738244,
4.52619716,
5.38690283
],
[
10.09974789,
7.43278808,
3.54667895
],
[
8.5076541,
10.44515316,
4.03845217
],
[
1.40353007,
0.89742497,
10.08877386
],
[
3.41270655,
10.59957472,
9.9905829
],
[
9.55335422,
6.14561851,
8.88138268
],
[
9.8913477,
4.61249764,
6.02303639
],
[
8.53003551,
6.80600185,
1.19215837
],
[
6.21326771,
9.57934512,
1.34811757
],
[
6.35018953,
6.11107188,
2.75275612
],
[
5.20461057,
8.44223965,
4.6902971
],
[
2.25109571,
8.89572714,
5.33326205
],
[
10.13748515,
0.9533704,
10.29228058
],
[
6.62703244,
6.24129294,
11.10808497
],
[
4.2145194,
8.80498276,
7.31024346
],
[
0.36320445,
10.96688749,
8.12349043
],
[
5.10799511,
4.43962863,
9.52937421
],
[
1.96569288,
1.50352706,
3.78455058
],
[
1.44654497,
2.72882516,
7.77328143
],
[
0.27199896,
6.35708288,
0.36531356
],
[
3.66247614,
11.15740035,
1.1763115
],
[
6.00680783,
0.77476127,
2.74637724
],
[
4.32602405,
2.01857832,
4.82277626
],
[
6.68462327,
6.81708271,
8.31738958
],
[
7.78927161,
0.03106008,
9.64462837
],
[
3.69176167,
6.49166073,
4.66459352
],
[
0.54749535,
1.05637245,
5.89826948
],
[
1.64624293,
7.47678299,
2.96664003
],
[
8.44225268,
4.6545066,
3.04973141
],
[
10.72373799,
3.29129183,
9.85599135
],
[
3.37686348,
2.35694884,
1.43814921
],
[
7.77132674,
3.27368979,
11.12390487
],
[
11.13002861,
2.41621441,
1.54939702
],
[
3.84611933,
10.52973868,
3.95989306
],
[
7.76533329,
2.14301927,
5.32878042
],
[
5.50519342,
8.37436227,
10.43451312
],
[
6.80792696,
2.37635795,
8.05569269
],
[
3.88977209,
3.12257975,
7.18918211
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5993"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6834717027968279990641928
|
6834717027968279990641928061612476363780374438998122265334731127061537113757355769223786464051978052731482937066967028027551969042381022427845840260196909
| 2025-04-16T18:41:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.038661
|
[
[
-0.95062644,
0.6248799,
0.35517057
],
[
-0.49227711,
0.45581618,
-0.65629707
],
[
0.18280521,
0.11734849,
-0.78449593
],
[
-0.13576418,
0.08092106,
-0.36223282
],
[
-1.12187633,
0.49626839,
2.26627323
],
[
-0.52381563,
0.28267827,
0.09774782
],
[
-2.02158329,
-0.29359707,
-0.58863077
],
[
0.2858804,
0.5605545,
1.03717501
],
[
-0.39187906,
2.50760355,
1.74230654
],
[
-1.14086637,
0.4889966,
1.12388136
],
[
0.39650357,
-0.25814837,
1.61271654
],
[
0.45918081,
0.1568009,
-0.32259873
],
[
1.11268501,
-0.20482377,
0.0848688
],
[
-1.33541166,
-0.24582826,
0.20620865
],
[
0.48990564,
-0.54494448,
0.01903801
],
[
-2.7579923,
-0.31206096,
-0.11403068
],
[
1.148598,
0.17919551,
-0.89748662
],
[
0.28857478,
-0.43729251,
-1.51471734
],
[
1.26953188,
-0.8117422,
-0.15340895
],
[
-0.06847585,
0.22524417,
-1.09764594
],
[
0.26560175,
0.23114836,
-1.19121889
],
[
0.2793403,
-0.51600989,
0.12349883
],
[
1.23142244,
0.66459066,
0.29606074
],
[
1.18918109,
-1.53400236,
1.51093565
],
[
0.60177309,
-0.36380167,
0.44411402
],
[
1.04126127,
0.47650589,
0.61210545
],
[
0.92901644,
0.0241291,
-0.09215018
],
[
0.74102079,
-1.15924936,
-0.94860652
],
[
-0.71870291,
-0.62543182,
0.54674498
],
[
0.64118932,
-0.43369206,
-0.23983714
],
[
-0.43955628,
0.85359163,
-0.23933361
],
[
-0.61903954,
-0.01924458,
1.13018317
],
[
1.1764766,
0.38177613,
-1.66350669
],
[
-0.32012197,
0.14036503,
0.20823432
],
[
-0.26587007,
0.60688448,
-0.24541499
],
[
1.14769268,
-0.45201662,
0.72842257
],
[
-0.20000522,
-0.26289297,
0.60548673
],
[
-0.11475573,
0.14145346,
0.1995271
],
[
-0.17523305,
0.64837705,
-0.1959462
],
[
-0.54165699,
0.50051943,
-0.23856649
],
[
0.39157794,
-0.20991552,
0.99979223
],
[
0.26227316,
0.1849455,
-0.21190953
],
[
0.29057464,
0.19439443,
-0.0439932
],
[
0.30175094,
-0.45515733,
0.58561512
],
[
1.58344911,
0.21704931,
-0.73070835
],
[
-0.037069,
-0.35274073,
-0.64759357
],
[
-0.19161714,
0.46294967,
0.04550819
],
[
-0.9758738,
0.36288986,
0.12315062
],
[
0.10431657,
0.62261064,
0.65250664
],
[
0.379273,
-0.57803426,
1.0453899
],
[
-0.17908067,
-0.44986021,
0.17895845
],
[
-0.28325844,
0.46716018,
-0.35082245
],
[
0.5480215,
0.91575477,
-0.87568575
],
[
-0.97946856,
0.20549635,
-0.03594945
],
[
-0.26635395,
-0.59359806,
-0.93665462
],
[
-0.07355826,
0.14634797,
-0.10814086
],
[
-0.13186464,
0.78592238,
0.73788733
],
[
0.32316535,
-0.47978766,
0.41670201
],
[
-0.47205964,
0.34182192,
-0.20259739
],
[
0.27673163,
-0.34075034,
-0.48076932
],
[
-0.25444872,
-0.31683244,
-0.5657179
],
[
0.366109,
1.12166409,
-0.19344001
],
[
-0.26973577,
-0.40221409,
-0.50540763
],
[
0.18124729,
0.81133511,
0.20205678
],
[
0.90249416,
-0.0502398,
0.18337522
],
[
0.15541191,
0.4485627,
-0.18483747
],
[
0.43065396,
-0.72607475,
0.05084679
],
[
-0.85600533,
0.24012885,
0.99557073
],
[
0.35355629,
-0.31381371,
0.33555744
],
[
0.04113987,
-0.54130737,
-0.31786082
],
[
-0.01473379,
-1.16556305,
-1.2365439
],
[
0.00104185,
-0.1299922,
0.04068217
],
[
0.06695123,
-0.13671172,
-0.15267003
],
[
0.04111101,
-0.32273255,
-1.62664861
],
[
-0.06981759,
0.20669421,
-0.58875771
],
[
0.24994253,
-0.31613181,
0.25732178
],
[
0.49605625,
0.43140311,
0.23849935
],
[
0.246945,
-0.36223073,
0.48672269
],
[
-0.4493022,
-0.53263494,
-1.30073892
],
[
-0.81637636,
0.82252626,
0.74615938
],
[
0.04339597,
0.41322065,
1.06033135
],
[
-0.95139196,
-0.12462459,
-0.08929733
],
[
-0.56434414,
0.56234886,
-0.5328894
],
[
-0.30087398,
0.11252401,
-0.01960471
],
[
0.61941096,
-0.14521169,
0.48210621
],
[
-0.2122942,
-0.1878785,
0.13500282
],
[
-0.011026,
0.67093932,
-1.36850155
],
[
0.11824352,
-1.43678345,
-0.40919097
],
[
-0.24040617,
-0.10144501,
0.2958115
],
[
0.62206685,
-0.55026635,
0.08155039
],
[
-0.51894416,
-0.6633124,
-0.74905365
],
[
0.21878984,
-0.51144605,
0.66562184
],
[
0.01696227,
-0.84764191,
-0.14590569
],
[
-0.48267656,
0.97500833,
0.47872947
],
[
0.43161418,
-0.5238144,
-0.41388457
],
[
-0.99858424,
-0.30729709,
0.15784647
]
] |
[
[
0.024286240146589463,
-0.0031115758557946874,
0.004050151353949903
],
[
-0.0031115758557946874,
0.01877385503539611,
0.004130525538873223
],
[
0.004050151353949903,
0.004130525538873223,
0.02452986127732666
]
] | true
| null | null | null | null | null | 3.078519
| 1.031632
| null |
CO_7003084137007207580851011
|
7003084137007207580851011802167532078686421420470169720591395750885026952983786737799298333506474551036051077420991377569654260614121899943777961787692654
|
6773120293177317580633450573644628446140510867831927847417585168142305856293951994667508715183827004721771954789023692412228683944260720108272213285862893
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02067892,
1.48280441,
8.66636015
],
[
1.04982975,
10.30994471,
6.5079558
],
[
1.97362232,
5.61948628,
4.1040173
],
[
2.21517186,
7.0688412,
0.96392456
],
[
10.85429701,
5.27891272,
10.11883082
],
[
9.2739744,
8.53691142,
4.79968222
],
[
7.59148462,
0.29831785,
7.93573688
],
[
5.85654377,
2.42874364,
6.10485014
],
[
9.7116966,
2.45832725,
0.17657921
],
[
9.74510756,
0.57871166,
5.36146323
],
[
1.27817651,
9.97614849,
9.7545862
],
[
6.00962209,
6.43895792,
4.56728865
],
[
4.36749519,
10.45583636,
5.90222588
],
[
6.24256027,
2.78317234,
10.06812076
],
[
5.2307031,
6.44868083,
9.62858403
],
[
11.0386756,
6.03305511,
7.05945195
],
[
7.27598494,
4.94577474,
1.32163554
],
[
3.85149769,
1.06689851,
3.01762709
],
[
8.27177261,
7.96330077,
8.17741422
],
[
10.16372858,
5.98526695,
2.15141934
],
[
2.38381064,
2.11823633,
5.98992249
],
[
4.21774129,
9.66381293,
0.20818764
],
[
0.42487154,
2.7635695,
3.30049585
],
[
9.0939288,
10.68809171,
10.93321334
],
[
2.91181146,
7.61646378,
6.8941862
],
[
3.00884816,
1.2165135,
11.07691114
],
[
2.85053547,
4.16823739,
8.60962119
],
[
3.77399348,
4.23543216,
0.743305
],
[
7.29017203,
8.21404311,
0.34289362
],
[
7.40527891,
11.00215015,
2.37397093
],
[
3.54737492,
8.46345514,
3.63737212
],
[
8.6318577,
3.80593771,
4.85428318
],
[
0.96295917,
5.26950307,
8.76383372
],
[
7.74160763,
7.26368875,
4.99002514
],
[
5.91193122,
0.23302372,
6.57793232
],
[
10.65773395,
10.09422167,
5.34944461
],
[
3.83764131,
8.27493435,
1.65386352
],
[
0.22278078,
4.85720552,
3.17310977
],
[
10.09753466,
2.19093648,
4.2411188
],
[
3.68142096,
6.08753802,
8.15430284
],
[
9.89865153,
7.69288025,
6.56137248
],
[
7.86183932,
9.69451148,
7.38858652
],
[
1.33531099,
6.39869134,
5.98632241
],
[
8.25428319,
8.79596251,
10.0135436
],
[
9.33849359,
0.95678366,
7.43446168
],
[
1.65811777,
8.81092318,
8.01020976
],
[
3.47334764,
6.01962234,
11.06401018
],
[
2.85506695,
0.13213304,
6.65280603
],
[
9.73512158,
4.62254129,
0.46820299
],
[
1.78238391,
3.75547725,
4.81030775
],
[
2.70866887,
3.32009042,
10.40026956
],
[
4.95739626,
1.46484152,
10.66898986
],
[
8.64822935,
0.75487667,
1.24098046
],
[
5.6815286,
3.80537384,
1.04796547
],
[
8.55827612,
9.56223002,
1.32082038
],
[
10.87269281,
9.77365972,
10.6586368
],
[
2.80159815,
5.11886083,
2.19031732
],
[
2.19869677,
8.66305985,
11.0467257
],
[
6.65913246,
4.30831279,
5.36540217
],
[
10.21028069,
7.48979294,
3.52792526
],
[
8.47518179,
10.63353754,
4.22779808
],
[
1.21594533,
0.72059616,
10.1361793
],
[
3.33241232,
10.76047542,
10.10234541
],
[
9.75971871,
6.19084075,
8.7431131
],
[
9.83343058,
4.79143091,
6.08695251
],
[
8.41360749,
6.78795172,
1.44212282
],
[
6.09027932,
9.89918447,
1.0741041
],
[
6.2571337,
5.87150931,
2.7577878
],
[
5.40445774,
8.39110383,
4.18935091
],
[
2.36890809,
9.08704598,
5.45603235
],
[
10.0329382,
1.04957993,
10.2570655
],
[
6.64429097,
6.17719295,
11.131115
],
[
4.44077665,
8.84429766,
7.04945929
],
[
0.17148103,
10.84456232,
8.27083011
],
[
5.00251461,
4.31883363,
9.74138444
],
[
1.88358513,
1.46732699,
3.81336265
],
[
1.49148341,
2.68285154,
7.79215329
],
[
0.26667973,
6.46536654,
0.46799555
],
[
3.44935675,
11.23381591,
1.36951898
],
[
5.88464728,
0.78955019,
2.66930423
],
[
4.33125717,
1.78307977,
4.88026773
],
[
6.77093145,
6.80756861,
8.32644891
],
[
7.58471181,
0.03596951,
9.83784956
],
[
3.77733615,
6.5350562,
4.8915898
],
[
0.38605559,
1.00284304,
6.08034523
],
[
1.83471409,
7.39610435,
3.0117747
],
[
8.725877,
4.50231957,
3.04465498
],
[
10.6862093,
3.35791582,
9.7710639
],
[
3.261155,
2.40870393,
1.4968603
],
[
7.80742937,
3.23687509,
11.17123532
],
[
11.28588448,
2.51875783,
1.47576932
],
[
3.78677514,
10.52849005,
3.8999254
],
[
7.82779866,
2.0500219,
5.50257075
],
[
5.3926059,
8.25122851,
10.4550212
],
[
6.55486603,
2.30389448,
8.12369946
],
[
3.98680969,
3.23208065,
7.04108924
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4053"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6835525945041302868617618
|
6835525945041302868617618805353957345840377377085576608893353052190573034203297956889702552149983271809106331123883300007813314469898047061676537541528584
| 2025-04-16T22:03:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.836191
|
[
[
0.10180194,
0.67351816,
-0.77970537
],
[
-0.29988584,
0.2913083,
-2.08451401
],
[
-0.96917235,
-1.88332572,
-0.00374981
],
[
0.17499561,
0.69670275,
0.42878978
],
[
-0.36466809,
-0.14508038,
0.87952743
],
[
0.20360097,
0.87224843,
0.21886853
],
[
-0.27505458,
0.02404307,
-0.7585822
],
[
0.02712904,
0.06188826,
0.48365014
],
[
-0.52726436,
-0.68776403,
-0.30113089
],
[
-0.09850955,
0.02063009,
-0.15391386
],
[
-0.36504071,
-1.18641351,
0.39815443
],
[
0.92651814,
0.35029087,
-0.79269556
],
[
-0.01415777,
0.57870207,
-0.26218604
],
[
1.46886682,
0.02860632,
0.23349868
],
[
-0.00275635,
0.61563202,
0.05211498
],
[
0.16523752,
0.99661496,
-1.10019929
],
[
0.28778945,
-0.13114102,
0.43108263
],
[
0.19564539,
0.5509393,
-0.2625655
],
[
-0.46692892,
0.66513602,
-0.25286883
],
[
0.08176747,
-1.0223573,
0.34248889
],
[
0.82311945,
-1.04788433,
1.40553563
],
[
-1.48314616,
-0.15571469,
0.50858212
],
[
0.36693137,
-0.37626044,
1.49980245
],
[
0.43184167,
-0.75615982,
0.3584912
],
[
-0.21389635,
-0.34325968,
0.66933891
],
[
-0.42177264,
0.67138488,
0.21804411
],
[
0.44246972,
0.38398094,
0.56471908
],
[
0.21211542,
-1.09299511,
-0.5072991
],
[
0.8167676,
-0.45888787,
-1.20752073
],
[
0.29967146,
1.470509,
-1.02332961
],
[
0.93343178,
0.04873553,
-0.05724382
],
[
-0.32695496,
-0.80747602,
0.60437055
],
[
0.67334912,
0.0717329,
-0.61302664
],
[
0.63529639,
0.49291657,
0.59609208
],
[
-0.11962432,
0.42110109,
0.30316947
],
[
0.96769438,
-0.90242036,
0.62561788
],
[
-0.36107676,
-0.17052584,
-1.20093031
],
[
-1.19846967,
0.17202862,
-1.06860074
],
[
0.29187189,
0.6798124,
-1.27103029
],
[
-0.28588626,
0.79688228,
0.20547846
],
[
0.3842384,
-0.39053955,
0.25192488
],
[
0.28174867,
-0.92934982,
0.70544564
],
[
-0.58523536,
0.39831031,
1.03664775
],
[
-0.4917294,
0.12042704,
-0.02065379
],
[
0.65390929,
0.20571013,
0.79746733
],
[
-0.31687914,
0.17841944,
-0.57378393
],
[
0.52075085,
-0.81823867,
-0.81695106
],
[
0.66433542,
-1.09482083,
0.12653995
],
[
1.17050871,
1.72943086,
0.38822674
],
[
-0.23227681,
1.08724784,
-0.57748577
],
[
0.27158307,
0.27972839,
0.34326021
],
[
-0.31294113,
-0.26983831,
0.04727732
],
[
0.02691753,
-0.01701782,
0.40908031
],
[
-0.36872263,
0.48978144,
-0.48306573
],
[
-0.30813696,
-0.17655968,
-0.30268922
],
[
-0.22640178,
-0.12309709,
0.18401952
],
[
-1.01497815,
0.94182201,
1.1043603
],
[
0.20201987,
1.04842109,
-0.78730221
],
[
-0.04449236,
-0.89586357,
-0.08376019
],
[
0.24749804,
-0.03285221,
-0.50628829
],
[
0.54499627,
-0.44737241,
1.10316545
],
[
0.69308832,
-0.27821049,
0.61758053
],
[
-0.35008058,
0.22121999,
-0.78711376
],
[
-0.41034272,
-0.32965722,
-0.70568048
],
[
-0.10414702,
-0.13762829,
-0.34867227
],
[
-0.29910464,
0.04314688,
-0.13401688
],
[
0.33343919,
-0.8744387,
0.29676929
],
[
0.15377415,
-0.04637772,
0.06506357
],
[
-0.86835229,
-0.36827551,
0.12350182
],
[
0.12257018,
0.40601709,
-0.6271032
],
[
-0.18888246,
-0.49313962,
-0.34740376
],
[
0.27054956,
0.0872088,
0.07518149
],
[
0.44383605,
-0.11570922,
-0.12673351
],
[
0.00921801,
-0.7653731,
1.43070384
],
[
0.01361573,
0.03123902,
0.35105526
],
[
0.13875566,
-0.22244288,
-0.6740083
],
[
-0.59534312,
0.15305032,
-0.14209491
],
[
-0.40513319,
-0.85748801,
0.10866935
],
[
0.22969246,
-0.60794376,
-0.12904512
],
[
-0.38355616,
0.69594967,
0.33473421
],
[
-0.39976663,
0.12998337,
0.00995174
],
[
-0.19386506,
0.08023032,
0.39800304
],
[
-0.09560073,
0.54926237,
0.04355703
],
[
-0.36421584,
-0.01069884,
0.58691487
],
[
-0.21994091,
-0.00979236,
0.37903686
],
[
0.56066396,
0.20582142,
0.40328216
],
[
0.06906449,
-0.06462811,
-0.62770348
],
[
0.36780168,
0.60999635,
0.09773538
],
[
-0.23072533,
0.34416981,
-0.04424071
],
[
-1.14907643,
-0.27614431,
-0.51494337
],
[
0.20999858,
-0.03890871,
0.5206343
],
[
-0.44361937,
0.02356163,
0.02810762
],
[
0.06076341,
1.29804841,
-0.05578695
],
[
0.03623281,
-0.49990048,
-0.23962527
],
[
-0.73937615,
-0.6222106,
-0.20978535
],
[
0.02078031,
0.01767804,
0.11240412
]
] |
[
[
0.04128741345443555,
-0.004349245763254617,
0.00027266626183938884
],
[
-0.004349245763254617,
0.027127842895559,
0.0030385861875634732
],
[
0.00027266626183938884,
0.0030385861875634732,
0.028238209478683714
]
] | true
| null | null | null | null | null | 2.126027
| 0.920025
| null |
CO_3464336062467376343178385
|
3464336062467376343178385243792435132498156492939994493296740357569274211806968451169513415749133513137169556727818879869717472788611711204484232861566095
|
2685975462791047648682631928824484200421078144524690394013599880436799608551279486028811793669737241562989697942989516251298140419892071575948055827411014
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23237411,
1.46567719,
8.49124233
],
[
0.91391094,
10.38844626,
6.46507877
],
[
2.02110821,
5.76819502,
4.10133503
],
[
2.3427954,
7.01839728,
1.04477314
],
[
11.27879207,
5.08940456,
10.22017954
],
[
9.10799965,
8.42661212,
4.79183039
],
[
7.50658356,
0.42224875,
8.1348517
],
[
5.88000579,
2.59541743,
6.14845203
],
[
9.72600242,
2.46961953,
0.0452057
],
[
9.56631194,
0.71197562,
5.31991957
],
[
1.4470667,
10.04262089,
9.81248247
],
[
5.87009651,
6.36148419,
4.42796599
],
[
4.40210176,
10.60165879,
6.13191576
],
[
6.13306786,
2.64127345,
10.08542507
],
[
5.26688447,
6.37624251,
9.53968047
],
[
10.89748764,
5.93938522,
7.17566811
],
[
7.27522348,
4.88415229,
1.17208014
],
[
3.91942855,
0.96192387,
2.99905637
],
[
8.47505988,
7.9471488,
8.39366533
],
[
10.24541555,
6.11578112,
2.0421618
],
[
2.36052456,
2.19105261,
5.77707954
],
[
4.29754586,
9.53160262,
0.28339388
],
[
0.50554825,
2.83241125,
3.09863157
],
[
9.29802625,
10.5578814,
11.07159883
],
[
2.79288199,
7.61304951,
6.97045176
],
[
2.83750796,
1.15581135,
11.20240529
],
[
2.87364991,
4.08526542,
8.47035653
],
[
3.75511199,
4.25193093,
0.51371584
],
[
7.20723507,
8.16039746,
0.50613286
],
[
7.43704323,
10.8993705,
2.35411476
],
[
3.49457162,
8.55657929,
3.82097192
],
[
8.61454343,
3.91680304,
4.79486671
],
[
0.95531331,
5.16437854,
8.45062782
],
[
7.66202104,
7.11265666,
4.68290695
],
[
5.9632346,
0.36759329,
6.74750975
],
[
10.44823888,
10.20113377,
5.35045396
],
[
3.91588863,
8.32028745,
1.92197746
],
[
0.37522193,
4.86486158,
3.14738942
],
[
10.21790321,
2.39419996,
4.35912152
],
[
3.68021029,
6.01826133,
8.00272376
],
[
9.67155532,
7.66409038,
6.66877356
],
[
7.96678642,
9.83101592,
7.73910855
],
[
1.24185907,
6.33287175,
5.91395763
],
[
8.45053197,
8.7482123,
10.29387102
],
[
9.23410118,
1.05351038,
7.22971483
],
[
1.72850306,
8.65225406,
8.27821267
],
[
3.73058056,
6.2545424,
11.14056826
],
[
2.69392765,
0.19893819,
6.60820103
],
[
9.90694974,
4.47984616,
0.41461625
],
[
1.97227387,
3.81250659,
4.81430278
],
[
2.16059107,
3.91113146,
10.43790655
],
[
4.27334367,
2.03929497,
10.27841649
],
[
8.7260321,
0.68869872,
1.08832802
],
[
5.66240375,
3.64475083,
0.79728759
],
[
8.58964753,
9.43629764,
1.41509187
],
[
11.14572411,
10.00245435,
10.94115638
],
[
3.01454047,
5.15313147,
2.06045381
],
[
2.28456287,
8.61622383,
11.20916824
],
[
6.62122423,
4.47917329,
5.35249487
],
[
10.18320555,
7.41291412,
3.58228728
],
[
8.28519303,
10.52476512,
4.08425312
],
[
1.20355046,
0.88104821,
9.96495296
],
[
3.37620172,
10.72489451,
10.24389127
],
[
10.1516941,
6.43882865,
9.10401357
],
[
9.76990568,
4.66306539,
6.26240466
],
[
8.49372521,
6.7283056,
1.31735217
],
[
6.11961968,
9.86226225,
1.12519607
],
[
6.07005981,
5.75093343,
2.60165084
],
[
5.45329173,
8.38220334,
4.23375074
],
[
2.10952074,
8.92519338,
5.52386815
],
[
9.71602607,
0.89818144,
9.94777759
],
[
6.63310145,
6.12022717,
11.05701565
],
[
4.28878121,
8.91010966,
7.09349045
],
[
0.16160143,
10.77214565,
8.19006004
],
[
4.91788943,
4.35579867,
9.5315181
],
[
1.84925783,
1.46852396,
3.86122955
],
[
1.6366903,
2.60254712,
7.77171138
],
[
0.42163367,
6.46315343,
0.5008628
],
[
3.32782952,
11.17242787,
1.3874165
],
[
5.84365051,
0.69537636,
2.60198834
],
[
4.42411009,
1.75278965,
4.91189632
],
[
6.86587071,
6.89079753,
8.30329177
],
[
6.84937862,
0.62910992,
9.95817302
],
[
3.77020918,
6.58858368,
4.76127357
],
[
0.33433823,
1.04259911,
6.1349642
],
[
1.72057328,
7.41917132,
2.98727477
],
[
8.77195293,
4.66417875,
2.98260008
],
[
10.66876916,
3.16609111,
9.6289553
],
[
3.22419936,
2.3810042,
1.51744281
],
[
7.87712424,
3.23127127,
11.20986478
],
[
11.26716251,
2.25233132,
1.33496068
],
[
3.92073133,
10.5294184,
4.15546411
],
[
7.75210151,
1.9866811,
5.18757614
],
[
5.46533686,
8.32470484,
10.51461294
],
[
6.78969273,
2.59888563,
8.07855324
],
[
4.01630335,
3.21406202,
6.94289987
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3378"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6841467604856845301605152
|
6841467604856845301605152007488512330422719965127089243598638727442965673682481964402020128252303517523144747403763182459819132685296061610561647024960290
| 2025-04-16T21:51:00
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.482925
|
[
[
-0.11464705,
-0.13425008,
0.13602532
],
[
0.66611277,
0.14268265,
-0.00090643
],
[
-0.21957509,
-0.71794019,
0.43435815
],
[
0.54315862,
0.30945419,
-0.39863395
],
[
0.09056398,
0.06693662,
-0.43454377
],
[
-0.01819258,
-0.59232055,
-0.60680935
],
[
-0.49847724,
-0.02631701,
0.13273164
],
[
-1.23663132,
-1.28368613,
-0.15167361
],
[
0.61824692,
-0.43454662,
-0.56010334
],
[
0.29311591,
-0.53416518,
-0.79276728
],
[
0.69541029,
0.0859542,
0.23769756
],
[
1.39172911,
0.48757979,
0.02621665
],
[
0.74869644,
0.2763276,
-0.0144729
],
[
0.60543937,
-0.1393647,
-0.54103058
],
[
-0.21578845,
0.58425449,
-0.6585406
],
[
0.29030843,
0.97089264,
0.41830765
],
[
1.08203811,
0.22460177,
0.2579055
],
[
-0.24483636,
0.14884103,
0.65828753
],
[
0.22959154,
-0.03532067,
0.29321978
],
[
-0.97653238,
1.48873433,
0.17951849
],
[
-0.0512377,
0.03472519,
-0.04528367
],
[
-0.51438499,
0.00844207,
-0.36149593
],
[
-0.42286385,
0.20552636,
-0.76585588
],
[
1.36723568,
-0.30947004,
0.2040582
],
[
0.41186408,
0.18978299,
0.89230875
],
[
1.56508211,
-2.13946449,
0.2953488
],
[
-0.58715705,
0.96756291,
-1.03037849
],
[
-1.57524035,
0.63328035,
0.16277607
],
[
0.43932218,
-0.09934988,
-0.12534595
],
[
-0.1437206,
0.34584684,
0.28119782
],
[
1.91532903,
-0.09294009,
-0.50384
],
[
0.96558644,
-0.30538075,
0.1722173
],
[
-0.05501546,
-0.30127843,
0.14458904
],
[
-1.0468358,
-0.69897721,
-0.03583833
],
[
-0.57651786,
-0.83461518,
-0.7118915
],
[
0.41473143,
0.55230116,
0.1878514
],
[
-0.56554053,
-0.09038769,
0.56472861
],
[
0.98223555,
-0.95555341,
0.42054425
],
[
-0.35560234,
0.22115851,
0.12855328
],
[
0.29841319,
-0.87537916,
0.14471951
],
[
0.17438237,
-0.64645292,
0.26228919
],
[
0.30431593,
0.24956622,
-0.77686965
],
[
0.31133514,
0.47307989,
-0.47720133
],
[
-0.18150351,
-0.47895869,
-0.36474775
],
[
0.03642953,
0.30569099,
0.35179901
],
[
-0.00418565,
-0.21171061,
-0.84137115
],
[
0.11549552,
-0.33397654,
-0.6589067
],
[
-0.40105027,
0.20704169,
0.33717557
],
[
0.35625665,
-0.0508371,
-0.18844811
],
[
-0.2510502,
-0.38735645,
0.27499261
],
[
-0.16080222,
0.66626529,
-0.64537015
],
[
-0.62152229,
0.14536811,
0.36113677
],
[
-0.01690184,
0.45078641,
-0.32208997
],
[
1.86254907,
-0.38448957,
-0.05154773
],
[
0.16844607,
-0.01951027,
0.09651063
],
[
-0.88140177,
0.11085179,
0.13798524
],
[
-0.30139704,
0.4364353,
0.96392574
],
[
0.44475585,
-0.104842,
0.3843739
],
[
-0.16556994,
0.82005852,
0.01337036
],
[
0.07065292,
0.04270413,
-0.10862089
],
[
0.80386224,
-0.55305882,
0.73284002
],
[
-0.02418261,
1.14785942,
-0.23483494
],
[
0.13967885,
0.38326092,
0.19993692
],
[
-1.02147591,
0.41139543,
0.77707336
],
[
-0.12601603,
0.36359829,
-0.60683289
],
[
-0.12559031,
-0.56460503,
0.25000211
],
[
-0.90970796,
0.09595028,
0.22213736
],
[
-0.85425948,
0.32896768,
0.2578353
],
[
-1.11373965,
0.8875196,
-0.71039003
],
[
-1.04718306,
0.46215962,
0.08062233
],
[
0.38527219,
0.39321428,
0.16072346
],
[
-0.04256456,
-0.60584195,
0.38043165
],
[
-0.64079856,
-0.42378785,
0.13726536
],
[
-0.19942054,
0.07291672,
0.64647471
],
[
-0.64078553,
0.58194298,
0.0402217
],
[
0.50296682,
-1.30434084,
-0.4963988
],
[
0.54487336,
0.2449086,
0.70515011
],
[
0.03257345,
-0.49682722,
0.09782245
],
[
-0.24077396,
-0.39111446,
-0.43383608
],
[
-0.38720069,
0.22428412,
-0.06775136
],
[
0.29658055,
-0.06203946,
-0.32681766
],
[
-0.35396817,
-0.56367864,
0.56728309
],
[
-0.92264756,
0.39289912,
0.16466723
],
[
-0.94833081,
-0.0401392,
-0.38312827
],
[
-0.71090956,
-1.09393142,
-0.36518556
],
[
0.16915455,
0.34473522,
-0.16639386
],
[
0.60589908,
0.21724854,
-0.500669
],
[
-0.22948337,
-0.32072732,
-0.13010141
],
[
0.07755913,
0.0129752,
0.34571018
],
[
-0.87033317,
-0.14374139,
0.31503485
],
[
0.11965699,
1.02162212,
0.4802283
],
[
0.19369512,
-0.07499894,
-0.18125514
],
[
-0.09497995,
0.18076621,
0.15691382
],
[
-0.3848665,
-0.14212299,
-0.69514707
],
[
0.29273488,
-0.0267583,
0.87730324
],
[
0.59708471,
0.41920645,
0.33358561
]
] |
[
[
0.022933648158998277,
-0.005191406735074486,
0.0038679203400843933
],
[
-0.005191406735074486,
0.02146751611119253,
0.00702422014770171
],
[
0.0038679203400843933,
0.00702422014770171,
0.019074897088899027
]
] | true
| null | null | null | null | null | 2.667212
| 0.865021
| null |
CO_2461468871909989106871238
|
2461468871909989106871238672410411456855405501918784992016777516294977969939786906997537510254854449444830944678972531740937618495010947272900728816125422
|
11017900291960748293231829285773794681999548524416112016603664662963527719723029292214723306446347036875431021094407441090959402111930638436193476442750103
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01555876,
1.54905509,
8.83010944
],
[
1.06850538,
10.36983181,
6.33496193
],
[
1.97437505,
5.70655977,
4.11513725
],
[
2.19228957,
7.05924179,
1.04419239
],
[
10.91928649,
5.28442522,
10.27963442
],
[
9.14133629,
8.6491688,
4.86942784
],
[
7.64563319,
0.29338269,
7.80037072
],
[
5.88421427,
2.59619815,
6.25415029
],
[
9.67746606,
2.46633849,
0.33878746
],
[
9.84828193,
0.81421394,
5.45355729
],
[
1.34802999,
9.90667477,
9.69438232
],
[
5.91764619,
6.48348045,
4.62378992
],
[
4.55450427,
10.33789347,
5.96555263
],
[
6.17858569,
2.81077146,
10.05513517
],
[
5.23460613,
6.43403546,
9.58949991
],
[
10.86341651,
5.8286537,
7.05902358
],
[
7.24272024,
4.9962752,
1.2485375
],
[
4.06819983,
1.04794281,
2.92819943
],
[
8.29789448,
7.87279001,
8.09577993
],
[
10.12988325,
5.99151078,
2.14740075
],
[
2.49756614,
2.12345744,
5.85945331
],
[
4.23883182,
9.59153764,
0.25792482
],
[
0.55613187,
2.85998828,
3.35140213
],
[
9.11705978,
10.56780167,
10.81550588
],
[
2.82076243,
7.54514709,
6.9238166
],
[
2.94381291,
1.25148771,
11.06602548
],
[
2.85768464,
4.07642021,
8.62548596
],
[
3.68940206,
4.1906648,
0.66751586
],
[
7.2533221,
8.14025239,
0.28294466
],
[
7.50057709,
10.91448492,
2.22817399
],
[
3.41015095,
8.58192406,
3.72018355
],
[
8.49896558,
3.79407024,
4.83808566
],
[
0.98789358,
5.27138378,
8.70214624
],
[
7.64916075,
7.40081189,
5.19237726
],
[
5.89492772,
0.39908809,
6.7285144
],
[
10.5657679,
10.15473122,
5.42553795
],
[
3.83747012,
8.26323931,
1.74124892
],
[
0.08677156,
4.96804989,
3.26684141
],
[
10.14811997,
2.40682595,
4.23991413
],
[
3.5517709,
6.18826679,
8.23665984
],
[
9.86676462,
7.63873077,
6.64852675
],
[
7.93567343,
9.66695801,
7.38586538
],
[
1.23599081,
6.31001041,
6.05216274
],
[
8.34485298,
8.64850115,
9.9932765
],
[
9.54857293,
0.98446368,
7.3943178
],
[
1.592249,
8.76129578,
7.97092375
],
[
3.50939804,
6.07960711,
11.16447067
],
[
2.90243954,
0.06916544,
6.37570085
],
[
9.66534106,
4.65775376,
0.5897309
],
[
1.89323972,
3.88083851,
4.88059459
],
[
2.6632274,
3.20759896,
10.43932512
],
[
4.88283195,
1.47816054,
10.43332137
],
[
8.73545296,
0.717274,
1.13304711
],
[
5.52262507,
3.96258836,
0.94513337
],
[
8.59051651,
9.49345557,
1.11157625
],
[
10.90097488,
9.75427849,
10.43028618
],
[
2.66797947,
5.12416102,
2.11620155
],
[
2.12319437,
8.58594413,
11.08390023
],
[
6.58424186,
4.30643922,
5.38884516
],
[
9.98339521,
7.50846291,
3.54183069
],
[
8.28304133,
10.47373739,
4.00864457
],
[
1.17442105,
0.65468695,
10.26686885
],
[
3.29718841,
10.63466811,
10.09824638
],
[
9.87575496,
6.13013464,
8.80737726
],
[
9.73977406,
4.44255652,
6.2718424
],
[
8.37761407,
6.83098997,
1.34982153
],
[
6.17902618,
9.75829379,
1.09328209
],
[
6.25882327,
5.92732264,
2.81171692
],
[
5.28982829,
8.42345242,
4.59684677
],
[
2.39683068,
8.94053325,
5.42030676
],
[
9.84385479,
1.08801679,
10.15470822
],
[
6.73904205,
6.12735709,
10.9189892
],
[
4.40167509,
8.84920721,
7.17397547
],
[
0.52133326,
11.04329081,
8.05669876
],
[
4.97474497,
4.29650116,
9.52873601
],
[
2.09298854,
1.71598323,
3.81110943
],
[
1.44915859,
2.67530051,
7.76210902
],
[
0.24005914,
6.4625422,
0.58379693
],
[
3.55554296,
11.2441889,
1.31002694
],
[
6.02345264,
0.84655959,
2.68763646
],
[
4.43563915,
1.93680807,
4.93394465
],
[
6.59517771,
6.94516023,
8.14255659
],
[
7.62908921,
11.212331,
9.64136172
],
[
3.78299685,
6.45577698,
4.93195745
],
[
0.5315958,
1.13492442,
5.83526438
],
[
1.73927463,
7.45471189,
3.07259581
],
[
8.50231131,
4.5242367,
2.98939781
],
[
10.95992106,
3.31203647,
10.08920087
],
[
3.26149591,
2.36754662,
1.46893001
],
[
7.81720202,
3.22009297,
11.16979986
],
[
11.23120909,
2.16870337,
1.60454417
],
[
3.82444488,
10.56184176,
3.94922493
],
[
7.87157106,
1.95318902,
5.46294451
],
[
5.37203166,
8.21914107,
10.58211973
],
[
6.71818378,
2.39164945,
8.10776297
],
[
3.89873399,
3.14618453,
7.10878659
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5291"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231594590272881318914534
|
12315945902728813189145343426880172247497656434313602906501533509199606435254190925888528218346303780320804317977419654582826556184899676122401241172854627
| 2025-04-16T20:31:48
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.373145
|
[
[
0.08228441,
-0.55616534,
0.43376494
],
[
0.21165545,
0.58741768,
0.04331626
],
[
-0.47061359,
0.42111529,
-0.55106668
],
[
-1.23864627,
-0.00935275,
0.73409258
],
[
1.68013757,
-1.06185897,
1.34531018
],
[
0.93732641,
-0.0895534,
0.14018169
],
[
0.21231404,
2.1535059,
0.1846581
],
[
1.23990804,
-0.72323851,
-0.54303595
],
[
-1.04148096,
0.16893141,
-0.74706741
],
[
0.65205047,
1.01683876,
-1.45284618
],
[
-1.92398218,
0.10381596,
-0.70445941
],
[
0.61693069,
-0.98263371,
-0.70502219
],
[
-1.7578852,
-0.7493682,
-0.80523133
],
[
-0.20915688,
-0.83824559,
0.03976011
],
[
-0.49743818,
0.25044986,
0.11837653
],
[
1.6815314,
-0.0586917,
0.2095289
],
[
-0.62543917,
-1.39437399,
0.68961119
],
[
0.72045874,
0.75467996,
0.2736248
],
[
0.59948907,
0.24026416,
-0.14781554
],
[
-0.81361182,
-0.36742816,
-0.36856972
],
[
-0.19900835,
0.14244092,
-1.66570938
],
[
2.31833034,
-0.54451234,
1.37446155
],
[
0.09389828,
-0.77709053,
0.47950516
],
[
-0.90418207,
-0.29207583,
-0.06988873
],
[
-0.30855027,
1.08214035,
0.61877271
],
[
-0.13681566,
-0.16921202,
-0.15259744
],
[
-0.60929974,
0.35036473,
-0.35919128
],
[
1.11380223,
-1.00194976,
-1.10309215
],
[
0.75966024,
0.02716795,
0.38370779
],
[
-1.58851922,
-1.02501619,
0.39919572
],
[
-0.00497071,
0.58349754,
-0.08157785
],
[
-0.01141477,
-0.16937424,
-0.70949777
],
[
-0.14428041,
-0.55633191,
0.0037426
],
[
-0.87567123,
-0.37372467,
-0.16930266
],
[
1.11153169,
0.95452697,
0.7395785
],
[
-1.149004,
-0.89824767,
-0.54113592
],
[
0.85871705,
0.21643538,
-0.89875256
],
[
-0.29964092,
0.79034068,
-0.44668337
],
[
-0.18391834,
-0.12365151,
0.81473877
],
[
-0.0634289,
-0.52715726,
0.20643115
],
[
-0.35804718,
0.60687541,
0.13774478
],
[
0.04800904,
-1.97213054,
-0.23371878
],
[
-0.25643659,
-0.92235907,
-0.14356856
],
[
-0.53768366,
-0.1779413,
0.04314888
],
[
-0.19070424,
0.66787145,
1.07295648
],
[
-0.09518042,
-0.16663476,
-0.43249937
],
[
0.7925991,
0.04322435,
-0.34639698
],
[
-0.54158987,
-0.19922669,
-0.13798496
],
[
0.29323496,
0.48171855,
0.39533261
],
[
0.12480666,
0.52631312,
-0.20689902
],
[
0.16308523,
-0.14105953,
0.830835
],
[
0.67173324,
0.5830698,
-0.29463335
],
[
1.26714515,
0.25785761,
-0.64973603
],
[
-1.02766148,
0.41930444,
-0.38071826
],
[
-0.79634602,
-0.02318546,
0.09337932
],
[
0.9543485,
-0.02904751,
0.02175037
],
[
-1.07642686,
1.46087213,
1.41552968
],
[
-0.80813914,
-1.07509589,
-0.10434047
],
[
0.16874394,
0.53513029,
0.02799968
],
[
0.12528537,
0.92900863,
0.65256485
],
[
0.14966283,
0.18769184,
0.1756051
],
[
-0.6449383,
0.11411983,
-0.44952125
],
[
1.525918,
0.6972678,
-0.24463696
],
[
-0.96185292,
0.80557768,
-0.50993441
],
[
-0.44778969,
-0.14462281,
-0.00874018
],
[
-0.15105695,
1.5896453,
-0.8941788
],
[
0.35253372,
-0.46178332,
-0.52578069
],
[
-0.38640924,
0.41118757,
0.80651114
],
[
-0.94625139,
0.46875299,
-0.08327217
],
[
0.58558104,
-0.05888549,
-0.63887375
],
[
0.57010933,
0.12179103,
-0.18966806
],
[
0.59729131,
0.30998797,
0.19425863
],
[
0.41219507,
-0.1944961,
-0.19543677
],
[
0.05014086,
0.53657831,
0.33818297
],
[
0.88032501,
0.23517705,
0.02750497
],
[
-0.03144303,
-0.05150946,
-0.32853948
],
[
0.31122917,
0.01712916,
0.61754302
],
[
0.65214893,
0.5123968,
0.19648881
],
[
-0.1508607,
-0.06475667,
-0.81067915
],
[
-0.41213308,
-0.13177077,
0.10808677
],
[
0.54981189,
-0.58843582,
-0.18386115
],
[
-0.24053664,
-0.60588985,
0.13668364
],
[
-0.25319573,
0.34740378,
0.2654228
],
[
0.45750004,
-0.45770903,
0.74434751
],
[
0.62630748,
-0.05341716,
0.4953804
],
[
-0.36070943,
-1.53369646,
0.68790987
],
[
0.43055733,
-0.25406264,
-0.37143582
],
[
0.26310084,
0.19503875,
-0.16180316
],
[
-0.37840634,
-0.17944423,
0.03491175
],
[
0.38526258,
-0.2579531,
-0.54960371
],
[
0.41747714,
0.19277064,
-0.45018015
],
[
-0.40140774,
0.20071701,
0.9163196
],
[
-0.11629217,
-0.36767154,
0.07104619
],
[
-0.2740367,
0.10077203,
-0.09415774
],
[
-0.60130565,
-0.47692266,
0.76289395
],
[
-1.28322319,
0.44470121,
1.30798832
]
] |
[
[
0.026768370935649596,
-0.004001018300216605,
-0.0018500084207445204
],
[
-0.004001018300216605,
0.024849302525785554,
0.006815151374851469
],
[
-0.0018500084207445204,
0.006815151374851469,
0.028966199635859776
]
] | true
| null | null | null | null | null | 2.749599
| 1.038349
| null |
CO_3328099793172079975111859
|
3328099793172079975111859386511904593820662643823421127057683399420022123615066456967485890954523597566559589073713237324658980714479643766002726596692700
|
1714375101484720781688443428215039689710047726839272556610301297091251981491199288228947206376054944335223761699749759002050883286017986130603697900916555
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23903113,
1.50409411,
8.53615302
],
[
1.07412178,
10.28391416,
6.49849687
],
[
2.05234321,
5.53651884,
4.09565337
],
[
2.27464475,
7.01568148,
0.93608083
],
[
10.64677929,
5.28627273,
10.08298819
],
[
9.23549471,
8.594628,
4.72397385
],
[
7.47806017,
0.42104736,
7.9369573
],
[
5.74644375,
2.70372805,
6.23481833
],
[
9.76028077,
2.38198636,
0.2048853
],
[
9.67922191,
0.62310028,
5.47017548
],
[
1.40908857,
9.96430208,
9.75221458
],
[
6.08398292,
6.52224123,
4.40078764
],
[
4.51841784,
10.64332117,
5.95401575
],
[
6.23570238,
2.65407278,
10.09677071
],
[
5.24455472,
6.45648247,
9.57527974
],
[
10.80236994,
6.07309658,
7.02814194
],
[
7.47829594,
4.94204596,
1.11438032
],
[
3.89243249,
0.95007112,
3.03519775
],
[
8.27700664,
8.04834933,
8.20616602
],
[
10.28861762,
5.91688745,
2.15058402
],
[
2.39581408,
2.08382101,
6.10804723
],
[
4.02429918,
9.65968897,
0.22982346
],
[
0.59445373,
2.67151474,
3.30740438
],
[
9.35004067,
10.47338685,
11.03764824
],
[
2.86394207,
7.52222503,
6.78112091
],
[
2.8160993,
1.3238201,
11.19395005
],
[
2.95707143,
4.20115461,
8.66723502
],
[
3.79710803,
4.17376666,
0.70135099
],
[
7.1588742,
8.19259865,
0.42147267
],
[
7.47990326,
11.05961941,
2.31504321
],
[
3.51575562,
8.43686004,
3.73417339
],
[
8.61664619,
3.76185976,
4.87277606
],
[
0.77192424,
5.54078872,
8.65279845
],
[
7.73876742,
7.42678988,
5.12752227
],
[
5.88160779,
0.43606038,
6.66257494
],
[
10.71269031,
10.16570853,
5.44424882
],
[
3.61913392,
8.33958043,
1.76374737
],
[
0.3812701,
4.7050126,
3.13996608
],
[
10.19762388,
2.23482773,
4.20566796
],
[
3.64105275,
6.21548411,
8.13178071
],
[
9.81944573,
7.75666347,
6.64290265
],
[
8.01578922,
9.93264743,
7.57434629
],
[
1.24387584,
6.471188,
5.94416379
],
[
8.33658082,
8.82057811,
10.12506264
],
[
9.41411812,
0.93768747,
7.38140097
],
[
1.83855469,
8.81616865,
8.02219314
],
[
3.39577012,
5.96809702,
11.02042007
],
[
2.88149709,
0.12237547,
6.74430689
],
[
9.66989792,
4.51446088,
0.49794986
],
[
1.88879536,
3.68649751,
4.92168732
],
[
2.52092733,
3.36537486,
10.43366556
],
[
4.61078744,
1.62298302,
10.59687964
],
[
8.61461322,
0.76754367,
1.14451794
],
[
5.73163229,
3.78929812,
0.81108393
],
[
8.61505586,
9.46793552,
1.30889886
],
[
11.0545457,
9.69171909,
10.86978814
],
[
3.0790387,
5.10354407,
2.22375456
],
[
2.3444945,
8.62903528,
11.02416483
],
[
6.61144717,
4.29868187,
5.3092707
],
[
10.09777099,
7.34819565,
3.48056071
],
[
8.45794218,
10.48194055,
4.09994784
],
[
1.18721721,
0.85963128,
10.05517041
],
[
3.14743146,
10.77124574,
10.16440246
],
[
9.58111242,
6.28412125,
8.80357642
],
[
9.92124424,
4.64357437,
6.08716879
],
[
8.51448208,
6.67317487,
1.33925526
],
[
6.07734006,
9.82851571,
1.2215743
],
[
6.35755668,
5.74724294,
2.63230158
],
[
5.54069253,
8.21107341,
3.75749901
],
[
2.12975214,
8.97882113,
5.36143547
],
[
9.81401037,
0.88909616,
10.11512129
],
[
6.65849596,
6.11047504,
10.95112253
],
[
4.42147744,
8.83290036,
6.66040182
],
[
0.16909525,
10.69956661,
8.24110499
],
[
4.84185081,
4.28272024,
9.53841508
],
[
1.94064528,
1.29452075,
3.99207057
],
[
1.52835385,
2.807261,
7.82832956
],
[
0.26334805,
6.23934902,
0.44963431
],
[
3.29395858,
11.1951324,
1.41749804
],
[
5.93547108,
0.9024597,
2.74890452
],
[
4.26384985,
1.81485826,
5.01092147
],
[
6.57074847,
7.19381544,
8.23695974
],
[
7.06326967,
0.61699909,
9.78217807
],
[
3.73571965,
6.61388314,
4.80259822
],
[
0.36250496,
1.08514804,
6.25412513
],
[
1.79072643,
7.37636272,
2.96257306
],
[
8.77077284,
4.6064514,
3.07037114
],
[
10.58531523,
3.25829338,
9.72345599
],
[
3.19130288,
2.42709349,
1.64137292
],
[
7.81777858,
3.10372862,
11.2449447
],
[
11.19683047,
2.13444156,
1.57086504
],
[
4.10107456,
10.42656227,
3.95494726
],
[
7.9162513,
1.95658958,
5.42687654
],
[
5.31788637,
8.25631718,
10.60711589
],
[
6.76146617,
2.65080964,
7.99579902
],
[
4.01208694,
3.29616648,
7.01807326
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3600"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231564718654052098859603
|
12315647186540520988596037231608469028283987226818718333286376905995155570942639905683446766805483239829692613431187700720430355742156071919405575087674019
| 2025-04-16T16:45:12
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.269842
|
[
[
-0.12532381,
0.65461019,
0.02766575
],
[
1.20579177,
-0.00594048,
-0.89201472
],
[
-0.08307052,
-0.90775294,
0.00497094
],
[
0.34282137,
-0.94581271,
-0.2625354
],
[
0.0364899,
-0.35240789,
0.52055926
],
[
-0.63426795,
0.4762862,
-0.47534509
],
[
0.32728735,
0.66441088,
1.17998446
],
[
0.46548578,
0.84069217,
0.1088889
],
[
-0.90738876,
0.35811511,
-0.46832305
],
[
-0.74957056,
0.15193333,
0.8414539
],
[
0.29166804,
-0.11338798,
1.2251724
],
[
0.97444211,
0.04413338,
0.52963233
],
[
-0.142297,
-1.97593391,
-0.09902041
],
[
0.10156082,
-0.44464343,
-0.23676237
],
[
-0.09976062,
0.4446067,
-0.39973685
],
[
-1.33800325,
-0.08010035,
-0.0662409
],
[
0.22398537,
-0.59032423,
-0.05731155
],
[
0.81847452,
0.91459427,
-0.25419339
],
[
0.65435769,
-0.95775664,
-0.14323434
],
[
0.14405694,
0.85747805,
0.04602366
],
[
-0.06758708,
-0.03068009,
-0.75877316
],
[
0.0417755,
-0.7156187,
-0.00868353
],
[
-0.23748818,
1.0202975,
0.00479282
],
[
-0.21565015,
-0.76412909,
-0.88796826
],
[
1.52768129,
-0.15213839,
-0.96569857
],
[
-0.1183185,
-0.9518259,
-0.18053222
],
[
-0.29658241,
1.11886158,
0.51542574
],
[
-2.0068253,
2.08793571,
0.21603216
],
[
0.85650162,
-0.33304181,
0.80530289
],
[
0.73422304,
0.54929707,
-0.24054536
],
[
-0.13712925,
-0.22033081,
-0.0918537
],
[
-0.04887136,
2.08977395,
-0.88154721
],
[
0.0255516,
0.04021115,
-0.1520769
],
[
-0.66216402,
-0.35540872,
0.12584773
],
[
1.17883978,
0.38420533,
-0.21448386
],
[
0.52848434,
-0.1037055,
0.573127
],
[
-0.58397158,
0.73117298,
-0.1556918
],
[
0.21403053,
-1.18497271,
0.258284
],
[
0.86089313,
-0.94082206,
0.14122597
],
[
-0.57359339,
-0.30795527,
-0.39000224
],
[
0.09628345,
-0.12902531,
1.24367732
],
[
0.14568913,
0.28463059,
-0.2239039
],
[
-0.675281,
0.01322487,
0.68379064
],
[
-0.0804806,
-0.18658139,
0.29322092
],
[
-0.40528515,
-0.18855064,
-0.94769953
],
[
-0.68618248,
0.17829264,
-0.11943498
],
[
0.31787682,
-0.70007958,
0.51738041
],
[
-1.40439191,
0.49650814,
-0.21097229
],
[
0.14981713,
-0.4053468,
-0.15201723
],
[
0.39870013,
-0.20233107,
0.41404602
],
[
0.08940371,
-0.57422979,
0.6066283
],
[
-0.25272161,
0.74659761,
0.19325542
],
[
0.08306227,
0.01015319,
-0.02818931
],
[
0.23510423,
-0.35448548,
0.09484914
],
[
0.20648848,
0.27538597,
-0.05313301
],
[
-0.44829121,
0.6508612,
0.18972055
],
[
0.55011208,
-0.31889585,
-0.14032682
],
[
-0.23134291,
0.23407512,
-0.00814851
],
[
-0.01491953,
-0.39868782,
0.3003229
],
[
0.81309166,
-0.18307397,
-0.67950952
],
[
-0.25562686,
0.05537706,
-0.40150608
],
[
0.22246161,
0.23186999,
0.054481
],
[
-0.09007546,
0.88025144,
0.45211939
],
[
0.49044614,
-0.19479071,
-0.46817118
],
[
-0.38218798,
-0.0522147,
-0.07853325
],
[
-0.34654088,
0.07492566,
0.02066709
],
[
-0.78387811,
-0.65116003,
-0.18831432
],
[
-0.52135541,
-0.36326923,
-0.75660239
],
[
-0.10766792,
0.13994255,
0.35702348
],
[
-0.0418712,
0.42584765,
-0.04535057
],
[
-0.21876684,
0.59018823,
0.54686608
],
[
0.13690093,
-0.0910875,
0.20906616
],
[
0.13821318,
0.36659549,
-0.63542356
],
[
-0.67854355,
0.43588638,
-0.93717358
],
[
0.7566171,
-0.20362283,
0.72078075
],
[
0.44985935,
-0.23867128,
-0.46642049
],
[
0.57933131,
-0.25237895,
-0.35174415
],
[
0.75633137,
0.45470582,
-0.42659334
],
[
0.04846575,
0.54932742,
0.48119313
],
[
-0.64200965,
-0.10993102,
-0.12882132
],
[
-0.51727165,
-0.13594949,
0.67579336
],
[
-0.55547123,
-0.30900771,
0.49013422
],
[
0.75928084,
0.19094287,
-0.45204224
],
[
1.76000364,
0.58811866,
-0.27255042
],
[
0.10848353,
-0.08264944,
0.72685074
],
[
0.02258697,
0.64315509,
-0.26315632
],
[
-0.21460036,
0.40155298,
-0.26697353
],
[
0.05784718,
-0.59304524,
0.06101381
],
[
0.09436681,
0.47858038,
-0.76955933
],
[
-0.62166462,
-0.52060183,
-0.69948747
],
[
0.65126711,
0.07479966,
0.64122091
],
[
-0.28461135,
-1.69755756,
0.87289244
],
[
-1.15675675,
-1.46656026,
1.29404069
],
[
-0.38902516,
0.09149031,
-0.15629494
],
[
-0.4559369,
0.23815231,
-0.2856362
],
[
-0.16778132,
-0.17246205,
-0.3924531
]
] |
[
[
0.018363965344413046,
-0.005589555429618213,
0.0014515193205345766
],
[
-0.005589555429618213,
0.018611771026287093,
0.006488352685367059
],
[
0.0014515193205345766,
0.006488352685367059,
0.02992583225066618
]
] | true
| null | null | null | null | null | 2.904048
| 0.90966
| null |
CO_9009070334167897309105344
|
9009070334167897309105344513555184243815800121645397310829864060688710525656339370009679265976126557854781858865669780663426015174454697117642818671502591
|
7297605833409058540664044263201525407347842060161379750477235403468895530695420380427998347139672885913095282557515366394247714158423221028221039504712927
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.20082321,
1.58757636,
8.9403667
],
[
0.91032944,
10.45035218,
6.3411609
],
[
1.85428781,
5.72339072,
4.09123349
],
[
2.20841741,
7.00891649,
1.05196356
],
[
10.79695838,
5.42974711,
10.28213247
],
[
9.08094457,
8.55053373,
4.9902566
],
[
7.57144049,
0.16330483,
7.80718851
],
[
5.88101741,
2.49328413,
6.10767267
],
[
9.73484989,
2.49479413,
0.25199335
],
[
9.69650355,
0.67533234,
5.20806201
],
[
1.42977463,
9.88465035,
9.71385759
],
[
5.82279926,
6.47958626,
4.6726656
],
[
4.43121927,
10.39345166,
6.01752808
],
[
6.32491002,
2.91688665,
9.97713087
],
[
5.22565635,
6.4021123,
9.54127262
],
[
11.00035646,
5.99252614,
7.16437617
],
[
7.32092915,
5.09124323,
1.29553928
],
[
3.98125821,
0.97087728,
2.93652982
],
[
8.25182683,
7.89834256,
8.1306907
],
[
10.05046253,
5.9871523,
2.23324012
],
[
2.50418837,
2.14680255,
5.85370549
],
[
4.20740172,
9.47594722,
0.24342832
],
[
0.52491419,
2.78943282,
3.37490562
],
[
9.22766022,
10.5895901,
10.91729125
],
[
2.66879485,
7.58999013,
7.05280241
],
[
3.29468911,
1.14804971,
10.9703251
],
[
2.99686852,
4.10474432,
8.47931549
],
[
3.72832553,
4.10614658,
0.67359779
],
[
7.20856561,
8.19631021,
0.19366134
],
[
7.45431264,
10.93559765,
2.2766775
],
[
3.38336879,
8.57623176,
3.73214234
],
[
8.62964821,
3.83391208,
4.95136259
],
[
0.89907908,
5.39005097,
8.7428004
],
[
7.48855666,
7.40837607,
5.21719963
],
[
5.74055409,
0.35277843,
6.70848262
],
[
10.51896405,
10.07427498,
5.41297201
],
[
3.9191137,
8.05461004,
1.8310398
],
[
0.12843508,
4.9499669,
3.2059785
],
[
10.05415415,
2.4982535,
4.21371896
],
[
3.6087965,
6.13737094,
8.15776096
],
[
9.83431984,
7.59583879,
6.60118917
],
[
7.89265558,
9.59983099,
7.17528143
],
[
1.22079347,
6.42956958,
5.96138675
],
[
8.34132337,
8.71752961,
9.95079839
],
[
9.43349052,
0.83344586,
7.23385804
],
[
1.43583107,
8.57253708,
8.16320175
],
[
3.41577947,
6.00398439,
10.99770885
],
[
2.93051258,
0.19490782,
6.52200036
],
[
9.5705424,
4.77247147,
0.55422544
],
[
1.71270763,
3.80188139,
4.87611386
],
[
2.87103278,
3.23530278,
10.27383256
],
[
5.16656254,
1.42857959,
10.37818078
],
[
8.73537547,
0.73155603,
1.1099124
],
[
5.60913854,
4.06719943,
0.73765507
],
[
8.55515947,
9.49001852,
1.14315092
],
[
11.00767999,
9.67418536,
10.54594606
],
[
2.67837002,
5.14583388,
2.14118253
],
[
2.29910016,
8.58428831,
11.15378044
],
[
6.57921641,
4.40778285,
5.42641849
],
[
9.79490581,
7.41956491,
3.64818856
],
[
8.44768859,
10.61615597,
4.11148585
],
[
1.39752642,
0.80656038,
10.28898583
],
[
3.44139943,
10.52727983,
9.98008177
],
[
9.67292755,
6.3844902,
8.96424056
],
[
9.97447296,
4.60390157,
6.26205253
],
[
8.34224865,
6.87293355,
1.33581266
],
[
6.13410202,
9.78824301,
1.15293659
],
[
6.27348043,
5.97648157,
2.91324793
],
[
5.1497385,
8.4860355,
4.57033721
],
[
2.20743219,
9.03897549,
5.47435019
],
[
10.04237391,
1.00019464,
10.14641714
],
[
6.69208389,
6.13604515,
10.93270317
],
[
4.16779576,
8.89318955,
7.30270206
],
[
0.64564665,
11.04892228,
8.19909445
],
[
5.02242153,
4.31790427,
9.23764178
],
[
2.09565812,
1.58055,
3.78293952
],
[
1.50091096,
2.73903399,
7.73937582
],
[
0.20641071,
6.37469263,
0.66960344
],
[
3.52822243,
11.11757414,
1.20000578
],
[
6.0162978,
0.85360453,
2.70709973
],
[
4.50761183,
2.0387686,
4.71739546
],
[
6.61277363,
6.89177029,
8.13785199
],
[
7.59722201,
11.16840701,
9.7092629
],
[
3.53197965,
6.49925697,
4.91035879
],
[
0.44947774,
0.94224206,
5.52258814
],
[
1.6768045,
7.44619343,
3.04970773
],
[
8.64998691,
4.58359414,
3.05573528
],
[
10.81144956,
3.4159902,
9.96800877
],
[
3.34896718,
2.26777497,
1.44057849
],
[
7.82628968,
3.2311582,
11.32908486
],
[
11.17918107,
2.43761887,
1.55442609
],
[
3.80964316,
10.62604145,
3.94028999
],
[
7.84202982,
2.07236026,
5.20069995
],
[
5.39845727,
8.24985911,
10.45391407
],
[
6.90355098,
2.27575924,
8.11508096
],
[
4.02202794,
3.12130132,
7.02903358
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4425"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231870255856203688674032
|
1231870255856203688674032289359024566371106640073679290501890498112927482906377096422991135750376295262568250549337658481343505689932577780701343195477929
| 2025-04-16T20:48:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.528841
|
[
[
0.00443196,
0.09676018,
-0.33315896
],
[
0.36021346,
-0.35344394,
0.1037389
],
[
-0.31171086,
-0.76293988,
-0.63213311
],
[
-0.32502095,
0.41009708,
0.48549266
],
[
0.30979154,
-0.3714952,
2.52257493
],
[
-0.31126106,
0.52717158,
0.55589231
],
[
-1.06793262,
-1.10766226,
1.30561634
],
[
-1.46052625,
-0.05412497,
-0.79399645
],
[
-0.12052271,
-0.32028794,
0.14332552
],
[
0.84800168,
1.55203402,
-0.21089838
],
[
-0.45796867,
0.01028239,
0.71385938
],
[
-0.4428423,
-0.00718443,
0.98522457
],
[
0.81987734,
0.5546795,
-0.45298633
],
[
0.09468183,
-0.32574888,
0.12280212
],
[
-0.03800582,
0.35985427,
0.60218107
],
[
0.98507496,
-1.23564715,
0.18136149
],
[
1.3596687,
0.60702233,
-0.8251821
],
[
0.25520112,
-0.95588565,
0.34612224
],
[
0.89363368,
1.79487427,
1.90675009
],
[
-0.2509823,
-0.80662222,
-2.42418828
],
[
0.53108852,
0.3645711,
0.18403726
],
[
1.32865431,
-1.34083061,
-0.39449208
],
[
0.2560733,
-1.02520466,
0.42227964
],
[
-0.28473162,
-0.69162513,
0.73481515
],
[
-0.73461101,
-1.36856612,
0.4461097
],
[
-0.22094085,
0.68403454,
0.48434075
],
[
-0.99499898,
0.12915953,
-0.44969918
],
[
-2.22282141,
-0.24155415,
0.54511129
],
[
0.01321384,
1.64724716,
-1.2747561
],
[
-0.58606709,
-0.08576041,
0.20764513
],
[
0.88849991,
-0.29265457,
-0.61558136
],
[
-0.48067363,
-0.88454621,
-0.96475594
],
[
0.79122621,
-0.19289817,
-0.78258919
],
[
0.47491116,
-0.00514333,
0.00436972
],
[
0.07834447,
0.11353036,
0.33803891
],
[
0.16060747,
1.24685671,
0.18693115
],
[
-0.56802965,
-0.10661864,
0.59435881
],
[
0.96332301,
-0.00426948,
0.80947811
],
[
0.69788315,
0.03104417,
0.13864723
],
[
-0.03984721,
-0.65890827,
0.36149667
],
[
-0.45547832,
-0.03888355,
-0.88796105
],
[
-0.00047081,
0.27676305,
-0.33026854
],
[
0.11453842,
0.07537043,
-0.58185094
],
[
-0.22130305,
-0.36045435,
-0.05814366
],
[
0.96319462,
-0.36621612,
-0.88226609
],
[
-1.02103372,
-0.1190184,
1.12249684
],
[
-0.22778729,
0.72527495,
-0.5298014
],
[
-0.28788687,
-0.00044145,
-0.29420296
],
[
-0.86278853,
-0.69799512,
0.66726863
],
[
0.10970383,
0.64899681,
-0.11571381
],
[
0.60304687,
0.12395453,
0.71864102
],
[
0.13387675,
0.3288201,
0.0631669
],
[
0.37961139,
-0.20940876,
-0.17571496
],
[
1.65718185,
-0.64647691,
0.37327859
],
[
-0.65975141,
0.04786839,
-0.49122831
],
[
0.43751118,
1.04272922,
-1.17760226
],
[
0.88825641,
-0.39665189,
-0.06634156
],
[
0.20561568,
-0.05162984,
0.61877992
],
[
1.15029655,
-0.11233209,
0.31182638
],
[
0.15244632,
0.63704175,
0.68313371
],
[
0.38049098,
-0.30352645,
0.3373432
],
[
0.09134716,
-0.51478585,
0.85051008
],
[
-0.43771825,
0.26561233,
-0.51993203
],
[
-1.00487029,
0.43068919,
-1.37832364
],
[
-0.07428538,
0.45280443,
0.40125486
],
[
-0.27820341,
-0.74114053,
-0.28776314
],
[
0.57368522,
0.01871335,
-0.38794474
],
[
-0.56555464,
0.14484571,
-0.05984032
],
[
-1.27913099,
0.31805033,
-0.59802471
],
[
0.2845163,
0.02281745,
-1.60628573
],
[
0.49859819,
0.03797571,
-0.14096471
],
[
0.53437986,
-0.23545536,
0.75188288
],
[
0.83900332,
0.06308139,
0.33970543
],
[
-0.89598059,
-0.09707142,
-0.14885703
],
[
0.67506151,
-0.09481839,
0.29030552
],
[
-0.61743213,
0.52588481,
-0.74262497
],
[
-1.38882633,
-0.13938964,
0.36334097
],
[
-0.50941032,
0.41623958,
-0.80365554
],
[
-0.39969898,
0.63728382,
-0.0871342
],
[
-0.05282127,
-0.2710209,
-0.24999701
],
[
-0.07111533,
0.29724349,
0.61858961
],
[
-0.78706029,
-0.26212326,
0.09120038
],
[
0.42564805,
0.06687423,
-0.75666606
],
[
-0.89965059,
0.37300603,
-0.12648682
],
[
-0.98109127,
-0.48853766,
0.42204539
],
[
0.01699348,
-0.04169747,
0.67962674
],
[
-0.63711235,
0.0348522,
-0.20470025
],
[
0.04715999,
0.11105835,
-0.28224482
],
[
0.5410027,
-0.26837784,
-0.56843975
],
[
0.77397283,
-0.42149027,
-0.04643083
],
[
-0.23759589,
-0.087378,
-0.69973553
],
[
0.25686897,
0.72915274,
0.63619189
],
[
-0.01384631,
0.21471672,
0.21037312
],
[
-0.21814897,
0.29136188,
-0.37578189
],
[
-0.04584967,
0.5163887,
0.28644922
],
[
1.12919027,
0.13845916,
-0.45075417
]
] |
[
[
0.01468992196269102,
-0.003848528389411386,
0.00654170388203932
],
[
-0.003848528389411386,
0.01914125486657457,
0.010766693394506435
],
[
0.00654170388203932,
0.010766693394506435,
0.023696607307278468
]
] | true
| null | null | null | null | null | 2.766921
| 1.017517
| null |
CO_3956137147167986780244359
|
395613714716798678024435912848081448448354913858072033004069865926940935130940101261424670451857866553180024957106311808600259697905965872639976260509737
|
8864777273917805048953313744292980548799364831141188931283270978731245729866952210232989484843314471437758663499032860919319607038885833364154698811822646
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.29287071,
1.73297461,
9.03865362
],
[
1.03600328,
10.50491076,
6.33319532
],
[
1.92324479,
5.70502575,
4.24078877
],
[
2.26049256,
6.94034291,
0.99581577
],
[
10.87370454,
5.42512035,
10.26403635
],
[
9.11593113,
8.55405303,
4.91451844
],
[
7.50837647,
0.16413279,
7.78649723
],
[
5.90719184,
2.49193104,
6.1467356
],
[
9.63530075,
2.61658126,
0.30275699
],
[
9.57148128,
0.52141642,
5.2853036
],
[
1.43893197,
9.93730218,
9.67632472
],
[
5.97142632,
6.38248974,
4.60065055
],
[
4.48281201,
10.27551624,
5.87475942
],
[
6.2155769,
2.92240686,
9.89857403
],
[
5.21237823,
6.44623036,
9.49823074
],
[
10.9034181,
6.08535697,
7.18680109
],
[
7.16876275,
5.00018072,
1.26510776
],
[
3.96621484,
1.06312849,
2.92870847
],
[
8.1938994,
7.7140102,
8.03582791
],
[
10.10765829,
6.06130999,
2.35983018
],
[
2.51405131,
2.05821124,
5.81490053
],
[
4.17063177,
9.47316434,
0.29355717
],
[
0.40697221,
2.8478839,
3.50456871
],
[
9.2283469,
10.55834557,
10.72375033
],
[
2.91690749,
7.74668836,
6.95267297
],
[
3.25489508,
1.08568857,
11.01513257
],
[
3.00652549,
4.15581793,
8.5097734
],
[
3.55154873,
4.13757985,
0.66147075
],
[
7.28388945,
8.09443761,
0.39330639
],
[
7.46877719,
11.04555309,
2.18325244
],
[
3.45046659,
8.46754918,
3.7253769
],
[
8.59059015,
3.90979095,
4.97158561
],
[
0.86323125,
5.43252115,
8.76339719
],
[
7.64822527,
7.22107876,
5.26673651
],
[
5.90419087,
0.2417741,
6.43005244
],
[
10.54553649,
9.92615571,
5.50112011
],
[
3.86966723,
8.10044635,
1.75712049
],
[
0.05475946,
4.87056499,
3.33618439
],
[
9.91515698,
2.36687942,
4.3210327
],
[
3.60228779,
6.24603549,
8.12995949
],
[
9.87690604,
7.71637649,
6.78365283
],
[
7.85806601,
9.51817563,
7.27121576
],
[
1.26280118,
6.4283461,
6.10569011
],
[
8.30294066,
8.58400122,
9.96440915
],
[
9.22887316,
0.85061658,
7.21422053
],
[
1.6541914,
8.92965609,
7.87460942
],
[
3.42568512,
5.88536138,
11.01824593
],
[
2.9268375,
0.11549333,
6.4683819
],
[
9.62402184,
4.83593724,
0.50956526
],
[
1.76188785,
3.77316472,
4.93048846
],
[
2.689105,
3.1694774,
10.24069917
],
[
5.06086893,
1.50675802,
10.40187348
],
[
8.57805808,
0.96012712,
1.10983434
],
[
5.40150333,
4.13886462,
0.76799379
],
[
8.67285799,
9.62708592,
1.09708043
],
[
11.01148627,
9.59748804,
10.59335604
],
[
2.56157481,
5.13984803,
2.1572237
],
[
2.28487149,
8.50962465,
10.9596308
],
[
6.39252738,
4.4115003,
5.35250687
],
[
10.07480339,
7.54571006,
3.61182942
],
[
8.39755001,
10.57927431,
4.04140589
],
[
1.38967584,
0.78449653,
10.29692739
],
[
3.43968584,
10.58611895,
10.08372394
],
[
9.74146714,
6.31495701,
8.99002175
],
[
9.89129547,
4.67903802,
6.22809674
],
[
8.32524096,
6.91241579,
1.58979106
],
[
6.10049347,
9.62660147,
1.33122192
],
[
6.19569728,
5.88322112,
2.78480719
],
[
5.29469727,
8.42989689,
4.78757591
],
[
2.35832924,
9.04224305,
5.47628222
],
[
9.9738666,
1.11080811,
10.21153102
],
[
6.69382366,
6.12084305,
10.95694207
],
[
4.33585311,
8.98966351,
7.32379791
],
[
0.65005101,
11.22818965,
8.14314607
],
[
4.94540472,
4.3509673,
9.29590955
],
[
2.1339971,
1.52201259,
3.81373426
],
[
1.66752696,
2.68100618,
7.74331091
],
[
0.3478886,
6.303402,
0.76030171
],
[
3.65845947,
11.13769917,
1.2611661
],
[
5.98582981,
0.93566775,
2.68257136
],
[
4.45890439,
1.886973,
4.80248572
],
[
6.6157132,
6.62923921,
8.11280043
],
[
7.5582692,
11.20377209,
9.71808408
],
[
3.80542403,
6.38364728,
4.79851369
],
[
0.47586845,
0.97842514,
5.54689048
],
[
1.75750728,
7.42127612,
3.05506548
],
[
8.70804485,
4.6818337,
3.14339712
],
[
10.86452341,
3.40652742,
10.06181689
],
[
3.18098619,
2.29395133,
1.46217295
],
[
7.63701151,
3.3167286,
11.24332038
],
[
11.07106486,
2.51661066,
1.72288202
],
[
3.80902751,
10.41467701,
3.78153159
],
[
7.72448867,
2.07011112,
5.35385849
],
[
5.37875495,
8.17502414,
10.56567636
],
[
6.7128837,
2.19722993,
8.05588235
],
[
3.94266648,
3.13180223,
7.04632553
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4519"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1232331488264653974870283
|
12323314882646539748702831970414913069081502322582454988603351833241829076948414174649292375747071497101802939044986211449651452387998674681081730028893882
| 2025-04-16T21:57:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.54847
|
[
[
0.60846381,
-0.71702352,
-0.15348489
],
[
-1.23452545,
0.24092322,
-1.1924594
],
[
-0.34518619,
0.50136435,
1.18157985
],
[
-0.3013691,
-1.01737552,
-0.45101991
],
[
0.46222583,
-0.53534636,
-0.29821447
],
[
1.51469824,
0.40154345,
-0.34441625
],
[
-1.31888976,
0.82266759,
-0.49511607
],
[
-0.73742472,
-0.49087868,
-0.03313068
],
[
0.17736789,
-0.32682572,
-0.37598985
],
[
0.11409377,
-0.64734513,
1.33488242
],
[
-0.57744205,
-0.61433411,
-1.2718971
],
[
-0.81208446,
-0.60593867,
-0.70170631
],
[
0.53184548,
-0.16159777,
-1.50107706
],
[
-1.19062208,
0.38854554,
0.87210111
],
[
0.30880759,
-0.76011088,
1.67158566
],
[
1.65529946,
0.8507716,
-0.82417556
],
[
-0.89634868,
-0.12274685,
-1.01198683
],
[
-0.60540488,
-0.82774543,
0.06544206
],
[
-0.08067073,
-0.53615082,
1.16971801
],
[
0.22123377,
0.07896382,
1.12262608
],
[
0.02634158,
0.21801197,
-0.10064219
],
[
0.57167305,
-0.45059352,
-0.16612663
],
[
0.96159004,
0.35976862,
-1.13446576
],
[
1.17620071,
-0.53483587,
1.33934766
],
[
-0.16487248,
-1.2677007,
0.08299807
],
[
0.44055806,
0.81826051,
-0.27137025
],
[
-0.57698773,
0.52255735,
0.05652164
],
[
0.40261035,
1.39056453,
-0.34166505
],
[
-1.05141914,
1.38902993,
-1.55154067
],
[
-0.71006425,
-0.7343019,
1.56422135
],
[
1.01471774,
-0.34529102,
1.20121232
],
[
-0.35042944,
1.06047318,
0.14049006
],
[
0.08941383,
0.18166084,
0.24138822
],
[
0.68012216,
0.04960538,
0.3154767
],
[
0.56225599,
-0.56182917,
0.44509567
],
[
0.06132667,
-0.05844873,
-0.10008588
],
[
-0.15888936,
-0.28494389,
-0.04988535
],
[
-0.54370018,
0.8346078,
0.14045617
],
[
-1.18217171,
0.17453275,
-0.09452159
],
[
0.03172644,
0.24614206,
-0.25548137
],
[
0.3606118,
0.31420008,
-0.72097039
],
[
-0.39282726,
-0.35551963,
-0.02985584
],
[
-0.91150707,
0.1272187,
0.68024423
],
[
0.11545588,
0.21999965,
-0.28273336
],
[
0.63255654,
0.01300521,
0.02409068
],
[
0.02126406,
-0.25357557,
-0.32653141
],
[
0.6458362,
0.03107797,
-0.68591128
],
[
0.32899878,
1.10296704,
-0.30325704
],
[
0.13094757,
0.20209394,
-0.55964375
],
[
0.64992526,
0.58881182,
0.0126375
],
[
0.30739149,
0.02787445,
0.00680325
],
[
0.60317999,
0.55142451,
-0.75764177
],
[
1.10752427,
0.90880373,
-1.32163537
],
[
-0.64956924,
-0.24030167,
0.80090944
],
[
0.3512415,
0.37593867,
-0.77841164
],
[
-1.69429385,
-0.00069338,
0.05879853
],
[
0.52120094,
-0.70642369,
0.85016533
],
[
-0.11640577,
1.04462912,
0.09284951
],
[
0.68913167,
-0.10768437,
-0.08444423
],
[
-0.47286448,
0.26831748,
-0.14119926
],
[
-0.55619818,
-0.31512983,
0.06991699
],
[
0.49900397,
-0.17943406,
0.06906831
],
[
0.68115764,
0.74944353,
-0.51748178
],
[
-1.02425362,
0.66805341,
-0.20572807
],
[
-0.66806583,
-1.00430848,
-0.23047434
],
[
1.79411434,
-1.88277043,
1.46311135
],
[
-1.12404373,
-1.25756534,
-1.33335812
],
[
-0.00282701,
-0.03805826,
0.50621615
],
[
-0.3989093,
-0.31485543,
0.11298396
],
[
0.2567774,
-0.20980227,
-0.18692197
],
[
0.19343076,
0.08484493,
0.66830558
],
[
-0.09536387,
0.86253847,
0.18794379
],
[
-0.00046117,
0.14880101,
-0.10476463
],
[
-0.42579267,
0.52185934,
1.53703051
],
[
0.42274275,
-0.16473365,
0.47179231
],
[
1.17158191,
-1.07080498,
0.07799488
],
[
-0.199705,
-0.44597989,
-0.32610236
],
[
-0.42517922,
0.33839477,
0.69396569
],
[
-0.02454735,
0.89352477,
1.1100206
],
[
1.025618,
0.61043628,
-0.23919819
],
[
-0.79761296,
0.20771838,
0.44081086
],
[
0.49560883,
0.49562675,
-0.70810197
],
[
-0.92989375,
-0.14935642,
-0.30824698
],
[
0.12877943,
-0.2736363,
-0.70633689
],
[
0.08000489,
-0.31442085,
0.47957759
],
[
0.67749019,
-0.07592852,
0.09353324
],
[
0.12442445,
0.10970177,
-0.09560384
],
[
0.02587041,
-0.39202433,
0.22331773
],
[
-0.20060005,
0.34130685,
0.14674097
],
[
-0.29825798,
-0.21813913,
-0.27108394
],
[
-0.36294544,
-0.03711065,
0.08824802
],
[
-0.65177963,
0.4957375,
0.42944625
],
[
-0.73173427,
0.38920452,
-0.00003276
],
[
0.0149032,
-0.55996315,
-0.22103542
],
[
0.24347991,
-0.46495885,
0.650434
],
[
0.01778557,
-0.53940383,
-0.75331897
]
] |
[
[
0.02033620142561501,
-0.006567920841801863,
0.009185620186276033
],
[
-0.006567920841801863,
0.017137001628628433,
0.007901498714716486
],
[
0.009185620186276033,
0.007901498714716486,
0.023392102133712525
]
] | true
| null | null | null | null | null | 2.984018
| 1.018754
| null |
CO_1044090395353350783171013
|
10440903953533507831710135510513855902335914381083865929086663263805006512764371934469301394622046220605983833209029188055771774102639153370343781941596007
|
2110524575208017859527359710988177783728813479684975779770491966122492608572326041795498910440085011006408358779992076739367780062310353325312101520924953
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03689763,
1.66897148,
8.84318816
],
[
1.07223563,
10.36161381,
6.53054817
],
[
1.90998038,
5.62135497,
4.0464429
],
[
2.27420324,
7.05290018,
1.0374555
],
[
10.89212049,
5.32575361,
10.27171665
],
[
9.10225863,
8.54857655,
4.96183393
],
[
7.69194352,
0.23358068,
7.73938715
],
[
5.89145102,
2.59141731,
6.13639297
],
[
9.68645402,
2.49215809,
0.28463957
],
[
9.80174829,
0.59112783,
5.22782312
],
[
1.44638511,
10.04261613,
9.84618426
],
[
5.83506679,
6.63873655,
4.52010266
],
[
4.45633405,
10.27147511,
6.11855402
],
[
6.28236608,
2.89199857,
9.91694705
],
[
5.16669034,
6.55089774,
9.40979329
],
[
10.82319966,
5.83052998,
7.16147309
],
[
7.34077411,
5.04390882,
1.24658553
],
[
4.00524367,
1.00534766,
3.02225895
],
[
8.26139327,
7.90453881,
8.1298803
],
[
10.21045562,
6.10158814,
2.08099519
],
[
2.44251653,
2.08665328,
5.85571727
],
[
4.22047897,
9.51351771,
0.31967201
],
[
0.45514217,
2.8081293,
3.3812794
],
[
9.21043273,
10.54312851,
10.81511489
],
[
2.69439046,
7.60771046,
6.98380544
],
[
3.12879514,
1.12749631,
11.09357396
],
[
2.98998004,
4.09906209,
8.58163663
],
[
3.70750023,
4.10295776,
0.72402097
],
[
7.24034002,
8.12928742,
0.3797039
],
[
7.54642427,
10.98028661,
2.24855076
],
[
3.23132293,
8.63871457,
3.71475125
],
[
8.57025236,
3.70812109,
4.78274137
],
[
0.86536517,
5.2180822,
8.66599942
],
[
7.41747732,
7.54863625,
5.10599567
],
[
5.83186132,
0.31342569,
6.59259446
],
[
10.58054662,
9.97704873,
5.63459695
],
[
3.79322233,
8.23401972,
1.83719401
],
[
0.21597965,
4.81688863,
3.03722642
],
[
10.13177086,
2.34283166,
4.27910192
],
[
3.46814125,
6.13177674,
8.22091992
],
[
9.67122245,
7.47436459,
6.74540416
],
[
8.10036863,
9.66235278,
7.19275851
],
[
1.21683594,
6.3533686,
6.00037106
],
[
8.38559098,
8.63875751,
10.0382572
],
[
9.44583814,
0.97355015,
7.20249241
],
[
1.54304567,
8.82204608,
8.09702664
],
[
3.36040957,
5.91344372,
11.12989311
],
[
2.87185055,
0.02048983,
6.67385158
],
[
9.67377727,
4.6964785,
0.66175874
],
[
1.59349129,
3.76494139,
4.98834938
],
[
2.74957036,
3.24098409,
10.42915141
],
[
5.00279445,
1.53297007,
10.5430193
],
[
8.59776561,
0.81396923,
1.14237983
],
[
5.66497442,
4.01715125,
0.6026757
],
[
8.60487388,
9.52543141,
1.17168666
],
[
11.16639567,
9.90550783,
10.86908344
],
[
2.73696907,
5.22425488,
2.16450305
],
[
2.38711661,
8.45958746,
10.97153476
],
[
6.52264218,
4.35961787,
5.31718802
],
[
10.00414664,
7.36739935,
3.68655347
],
[
8.70157251,
10.58669052,
3.99105578
],
[
1.29409306,
0.91417412,
10.21352411
],
[
3.35500368,
10.61833838,
10.1555133
],
[
9.78300411,
6.18882874,
8.94159041
],
[
9.80010879,
4.6714411,
6.0356327
],
[
8.37495967,
6.912611,
1.3163903
],
[
6.17451691,
9.74132292,
1.3698813
],
[
6.13688784,
6.0951994,
2.66183794
],
[
5.11342083,
8.59302702,
4.55001018
],
[
2.23250166,
8.99683137,
5.51038281
],
[
9.94358283,
1.05039589,
10.16155942
],
[
6.70034109,
6.12607537,
10.90410807
],
[
4.34240986,
8.71486728,
7.31778928
],
[
0.40900461,
11.05007166,
8.20372631
],
[
5.01619934,
4.39278762,
9.27171438
],
[
2.03374111,
1.69759786,
3.73086267
],
[
1.56620452,
2.68925682,
7.7995082
],
[
0.32880374,
6.41630381,
0.50694632
],
[
3.39009957,
11.06829173,
1.27511901
],
[
5.88841583,
0.61006348,
2.81181526
],
[
4.44199288,
1.95239799,
4.82354882
],
[
6.62558656,
6.81852927,
8.16943153
],
[
7.77871134,
11.286257,
9.61704024
],
[
3.6158607,
6.60068262,
4.89521753
],
[
0.53536956,
0.91854064,
5.65267858
],
[
1.54478283,
7.43032639,
3.03873756
],
[
8.54042834,
4.54826407,
2.97836351
],
[
10.72031465,
3.37001964,
9.92730917
],
[
3.46606398,
2.26139847,
1.49023659
],
[
7.85967197,
3.26098279,
11.12211163
],
[
11.25524689,
2.38984454,
1.52624497
],
[
3.73583963,
10.55444685,
4.01881488
],
[
7.85011368,
1.89805376,
5.33385424
],
[
5.41049628,
8.34007599,
10.48909924
],
[
6.77007856,
2.38885955,
7.98884121
],
[
3.9916337,
3.19560743,
7.07093094
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4843"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231910444485916813569232
|
12319104444859168135692325623296835630833595256417320632609202191176793286764723121482250336732417648969146325759631843772957040338110448586422404944321789
| 2025-04-16T22:03:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.829941
|
[
[
0.55747898,
-0.10987168,
0.05861805
],
[
-0.89814742,
-1.01198582,
-0.08451865
],
[
0.66000722,
-0.6177986,
-0.21797676
],
[
-0.69027571,
-0.97321748,
-1.24417846
],
[
0.25803218,
0.89324521,
-1.43913865
],
[
-0.02400492,
-0.20692129,
0.26808437
],
[
-1.00459647,
-0.12274731,
1.19267286
],
[
1.4703491,
-0.58906967,
-0.23290047
],
[
0.12062021,
-0.82204067,
0.28262786
],
[
0.42515006,
-0.17409594,
0.01447764
],
[
-1.53092451,
-1.04360459,
0.00092143
],
[
-0.02572835,
-0.1389438,
0.26903181
],
[
0.81349587,
-1.08706948,
-1.33095107
],
[
-1.15008767,
-0.85063928,
-0.4341031
],
[
0.86785448,
0.02720278,
0.2628036
],
[
-2.07029718,
-0.27229937,
0.20260736
],
[
-0.03617472,
1.15449199,
0.19242878
],
[
0.58329952,
-0.18775151,
0.95978978
],
[
0.36220367,
-1.69028075,
0.45590045
],
[
0.6011494,
0.73597946,
0.22748494
],
[
-0.48855424,
0.16805075,
-1.33103454
],
[
-0.71468323,
1.21089088,
0.40087583
],
[
-0.92679217,
0.60362706,
0.10166318
],
[
-0.00033005,
0.94662641,
-0.17824398
],
[
-0.68392804,
-0.76962055,
-0.12121192
],
[
-0.75365949,
-0.44822476,
-1.11698065
],
[
-1.23577866,
-0.95259566,
0.82390889
],
[
-0.65456682,
0.91250132,
0.18667529
],
[
-0.24759603,
0.25199067,
-0.6435717
],
[
-0.89056315,
-0.04572796,
0.5884375
],
[
-0.84693101,
0.54298289,
0.77882059
],
[
0.1447915,
-0.52386733,
1.25375615
],
[
-0.2242056,
0.40052431,
0.49276883
],
[
-0.40021416,
0.08563428,
-0.44761257
],
[
-0.26190019,
0.23798281,
0.02289841
],
[
-0.3529644,
0.67354405,
-0.23986197
],
[
0.29907609,
0.28907933,
-1.728038
],
[
0.89526112,
-1.14380658,
0.70574559
],
[
0.45786207,
-0.36012313,
-0.14013398
],
[
0.62059419,
0.46133282,
0.10258183
],
[
-0.0158558,
0.40303362,
0.31748161
],
[
-0.16570493,
0.8982231,
-0.11002054
],
[
0.86446076,
0.45067612,
-0.1441672
],
[
0.11386524,
-0.46332224,
-0.91542283
],
[
-0.44850112,
-0.50901094,
-0.72471038
],
[
-0.74057193,
-0.08611027,
-0.45037164
],
[
0.4266661,
0.26699188,
-0.34843655
],
[
0.55044416,
0.05688221,
0.5446586
],
[
0.45761345,
-0.51344868,
-0.47330057
],
[
0.36744522,
0.4928605,
0.34368891
],
[
0.4988338,
0.3752796,
0.45822966
],
[
0.40104498,
0.62985175,
0.55874623
],
[
0.15161455,
0.13711422,
0.11372414
],
[
0.76693471,
-0.51614197,
0.05590363
],
[
0.89158862,
1.44955171,
1.0967831
],
[
0.78335625,
0.41258339,
-0.1878065
],
[
-0.31764204,
-0.3182882,
0.36413573
],
[
0.54518263,
0.43210884,
-0.52047442
],
[
-0.34987947,
-0.2722532,
0.44593597
],
[
-0.0197126,
0.27970704,
0.56286846
],
[
0.46320232,
0.38196366,
-0.50328993
],
[
0.58011012,
0.26250839,
1.18296034
],
[
0.93418958,
-0.13652246,
1.06305532
],
[
0.03273428,
-0.45940262,
0.36637801
],
[
-0.41245271,
0.26939236,
-0.39907524
],
[
-1.18315617,
-0.88441672,
-0.06754675
],
[
0.23636732,
0.40142437,
0.50063292
],
[
0.65355,
-0.38828241,
-0.5318915
],
[
0.67201732,
0.6955607,
-0.30972616
],
[
0.32041178,
-0.22714768,
0.90651436
],
[
0.33666546,
-0.11096901,
-0.72933132
],
[
-0.22027847,
-1.52036129,
-0.41638603
],
[
0.49874061,
1.0993182,
-0.20178786
],
[
0.39575192,
0.31281099,
-0.42492602
],
[
0.17834371,
-0.1349389,
0.06543629
],
[
0.21124859,
0.18976533,
-0.32892203
],
[
0.24169941,
-0.29758687,
0.29334535
],
[
0.16389501,
0.32836777,
-0.35867052
],
[
0.13704393,
-0.7048382,
-0.954608
],
[
-0.09995997,
-0.18216782,
0.37082718
],
[
0.38060171,
0.74163792,
0.23658557
],
[
-0.20279227,
0.3456036,
0.53535397
],
[
0.68885157,
-0.28217638,
-0.72729646
],
[
-0.01043596,
-0.34589344,
0.90584662
],
[
-1.12123526,
0.15495661,
-0.19117485
],
[
-0.16911015,
0.64084218,
-0.23410203
],
[
-0.9003364,
0.09695944,
-0.1141346
],
[
-0.44888941,
-0.8162826,
-0.37394288
],
[
-0.12796932,
-0.04960891,
0.59366093
],
[
-0.63236104,
-0.06186561,
0.07133817
],
[
0.75684886,
0.41675242,
0.40055268
],
[
0.36903529,
0.20375243,
0.70004922
],
[
-0.32010757,
0.32195451,
0.10434968
],
[
-0.29480947,
-0.16566432,
-0.46334361
],
[
0.30050431,
1.02752127,
-0.71234831
],
[
-0.2302839,
-0.22409395,
-0.15851828
]
] |
[
[
0.03374883510845448,
-0.004844032848341511,
-0.004300322549058133
],
[
-0.004844032848341511,
0.029517767077630798,
0.002921833541462198
],
[
-0.004300322549058133,
0.002921833541462198,
0.029160813335717854
]
] | true
| null | null | null | null | null | 2.097934
| 0.978439
| null |
CO_6141946150467244435727590
|
6141946150467244435727590605887265853508275529149336896760121059998328496206896095744167230208377346660290157426938152568278450807137583885810185076557367
|
12078622055714581310695715113426729866489520282240106518983481632243180247183354660305235783556116152613434973130953295452597721521677868929456971654518496
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16484454,
1.46438754,
8.48762368
],
[
1.00934779,
10.40098422,
6.50053143
],
[
1.81078551,
5.62307332,
4.11916525
],
[
2.3306806,
7.06810342,
1.23676938
],
[
11.32527677,
5.03743376,
10.33665549
],
[
9.30619474,
8.50817084,
4.68401362
],
[
7.60629744,
0.54900682,
8.17462115
],
[
5.73342814,
2.70747621,
6.26075598
],
[
9.65429282,
2.42838166,
0.04695578
],
[
9.58494724,
0.7145719,
5.32728378
],
[
1.42897794,
10.00733285,
9.78817911
],
[
6.1043402,
6.36375021,
4.48210685
],
[
4.45453039,
10.84879448,
6.03776526
],
[
6.12471957,
2.73414087,
10.16975409
],
[
5.15817448,
6.51483646,
9.52823751
],
[
10.96440768,
5.98644036,
7.11401779
],
[
7.26191432,
4.88861376,
1.1905899
],
[
3.86933584,
0.93792845,
2.96101457
],
[
8.43262188,
8.0462579,
8.25118319
],
[
10.17480854,
5.90937448,
2.00139875
],
[
2.35817266,
2.1451839,
6.07359304
],
[
4.14285341,
9.48561302,
0.23326651
],
[
0.79446257,
2.56547229,
3.06535328
],
[
9.33288274,
10.30097125,
11.14259467
],
[
2.87994834,
7.75018659,
6.76085427
],
[
2.68369401,
1.22520871,
11.23815342
],
[
2.90728825,
4.38413003,
8.4927767
],
[
3.58448226,
4.21389842,
0.47908367
],
[
7.14723025,
8.0838455,
0.45902821
],
[
7.40210845,
10.91427804,
2.2695349
],
[
3.6333081,
8.43636845,
3.85825792
],
[
8.77320088,
3.78257845,
4.68753292
],
[
1.03635665,
5.31050132,
8.44800412
],
[
7.86084333,
7.14450323,
4.95963894
],
[
6.08674472,
0.42420083,
6.76964316
],
[
10.59217131,
10.11710895,
5.46266467
],
[
3.7934078,
8.33150881,
1.92831272
],
[
0.1963452,
4.83846112,
3.07249475
],
[
10.31791969,
2.26284106,
4.22133004
],
[
3.55482524,
6.29928155,
8.07882571
],
[
9.79783506,
7.65845269,
6.59540271
],
[
8.04824952,
9.91034963,
7.81892637
],
[
1.18126387,
6.37182161,
5.92167554
],
[
8.24980212,
8.81280072,
10.24846048
],
[
9.38980592,
1.26038175,
7.38965229
],
[
2.052897,
8.99221945,
8.08573402
],
[
3.54688605,
6.15027269,
11.13470794
],
[
2.76460547,
0.17971569,
6.73375103
],
[
9.8336736,
4.59625435,
0.37699795
],
[
1.86211223,
3.56028461,
4.65303477
],
[
1.99770305,
3.91050823,
10.4048825
],
[
4.15327592,
2.09164203,
10.40719599
],
[
8.65186172,
0.57958256,
1.12123968
],
[
5.5044953,
3.87834386,
0.68320728
],
[
8.45397616,
9.29639604,
1.36907599
],
[
11.07691986,
9.62903325,
10.96286051
],
[
2.91322947,
5.22903573,
2.11761412
],
[
2.22875871,
8.6272238,
11.22181508
],
[
6.72101877,
4.26729211,
5.27141867
],
[
10.19136079,
7.48703737,
3.30450855
],
[
8.32064479,
10.45003064,
4.14899834
],
[
1.11756596,
0.79725972,
9.93316145
],
[
3.2387337,
10.78955361,
10.13965657
],
[
10.08376642,
6.4867505,
8.94661552
],
[
9.9715496,
4.54762123,
6.12352702
],
[
8.47313341,
6.74032659,
1.28840109
],
[
6.00696916,
9.70475192,
1.15569557
],
[
6.14688096,
5.64694628,
2.70888492
],
[
5.535369,
8.12568961,
3.9818035
],
[
2.0436258,
9.05505575,
5.29810894
],
[
9.55662926,
0.80536704,
10.03707077
],
[
6.54951588,
6.25291786,
11.10743726
],
[
4.45295592,
8.85180564,
6.49214167
],
[
0.04144021,
10.62390005,
8.28758357
],
[
4.77681363,
4.45816038,
9.49930071
],
[
1.8659645,
1.12966411,
3.91680995
],
[
1.57353485,
2.84648028,
7.77753533
],
[
0.46297962,
6.22695585,
0.6426118
],
[
3.2884429,
11.24535347,
1.38102663
],
[
5.83171381,
0.87867207,
2.4964606
],
[
4.33069647,
1.56002935,
5.09811721
],
[
6.77513902,
6.96495035,
8.26277253
],
[
6.69911184,
0.82574743,
9.99033569
],
[
3.70303899,
6.54622906,
4.83235347
],
[
0.49793309,
1.06938002,
6.36732627
],
[
1.80183381,
7.35762738,
3.17190839
],
[
8.80895988,
4.46165735,
2.81295331
],
[
10.75498738,
3.16246192,
9.76759706
],
[
2.79040932,
2.47105646,
1.59759123
],
[
7.80245808,
3.24376346,
11.20892749
],
[
11.08627841,
2.06656531,
1.38372046
],
[
4.01003618,
10.49623833,
4.02988873
],
[
7.97260528,
1.94156229,
5.20773187
],
[
5.29978447,
8.33832954,
10.44753327
],
[
6.54975946,
2.5194614,
8.12988256
],
[
3.98514697,
3.43750694,
6.92660922
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1514"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231987270134096350816955
|
12319872701340963508169551433822824728476292076547139070943782600822133481661419586818649075608142935969794743805785186261600917795919187180555443826656875
| 2025-04-17T18:26:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.571587
|
[
[
1.03495583,
-0.21914771,
0.07165333
],
[
0.97606688,
-0.28069123,
0.9150019
],
[
-0.62988563,
-0.25352054,
-1.06646867
],
[
0.91737013,
0.73214364,
1.19782013
],
[
0.02106463,
-0.12621164,
-0.32327719
],
[
0.72503682,
0.44058701,
0.18426982
],
[
-0.39230638,
-0.05386519,
-0.01265886
],
[
0.26786794,
0.61481271,
0.38440546
],
[
-0.70121397,
0.43371507,
1.13807357
],
[
-0.47692598,
0.25618165,
1.48712263
],
[
-0.92889834,
0.63595241,
-0.71565036
],
[
-0.46886421,
-0.74264571,
-1.18158049
],
[
-1.39356596,
-0.36897727,
-0.36871887
],
[
-0.98140902,
-1.79479647,
-1.91187144
],
[
0.71152121,
0.50484212,
1.52929003
],
[
0.09963625,
-0.01573694,
-1.21380084
],
[
0.57862455,
1.23097673,
-0.29353016
],
[
-0.09083406,
-1.14281409,
0.15314265
],
[
-0.1852496,
0.12852025,
0.1033476
],
[
-0.37953259,
0.7636447,
-0.15738844
],
[
0.87504094,
-0.47486569,
1.18496474
],
[
0.4454635,
0.00473322,
-0.19471296
],
[
0.13484148,
0.60359515,
0.77263459
],
[
-1.82347942,
-0.13751529,
1.08141358
],
[
-0.29875533,
0.90451073,
-0.02328697
],
[
0.08824928,
0.92708818,
-0.70955144
],
[
-0.72237598,
-0.92067135,
0.1109385
],
[
-1.77115585,
0.72113492,
-0.69874065
],
[
-0.72859204,
-0.29085461,
-0.49428887
],
[
0.08491943,
1.17686593,
-0.36608321
],
[
0.95449862,
-0.00664867,
0.75180726
],
[
-0.69376697,
-0.59235411,
0.03962262
],
[
0.65977141,
-0.3341916,
0.57365428
],
[
-0.60920652,
0.02431101,
0.24298373
],
[
-0.47143373,
0.01440581,
-0.46022747
],
[
-0.72166035,
0.3280063,
-0.56939095
],
[
-0.65924044,
-1.64164717,
0.08616033
],
[
-0.15172433,
-0.33877454,
-0.62724706
],
[
0.31949809,
0.44872988,
-0.72345561
],
[
0.19995661,
0.17344095,
0.47909938
],
[
-0.03569674,
0.15956118,
0.64871134
],
[
0.44479772,
0.40978824,
-0.19092358
],
[
0.13608595,
0.05755062,
1.0814744
],
[
0.56721814,
-0.3624526,
0.0652588
],
[
-0.38528446,
-0.46821797,
-0.71380153
],
[
-0.52477472,
0.39000344,
0.35219253
],
[
0.24527305,
-0.42556097,
-0.37900464
],
[
0.8347381,
-0.42526741,
-0.79205632
],
[
-0.10837024,
-1.11528934,
-0.83046446
],
[
0.19266441,
0.91560827,
-0.33321909
],
[
-0.73611071,
0.22091547,
-0.49318217
],
[
0.21992936,
0.3510548,
0.16889794
],
[
-0.37133805,
-0.94377376,
-0.34975447
],
[
0.86983898,
-0.31222293,
1.14744673
],
[
0.22856275,
0.36908831,
0.44960552
],
[
1.64612189,
-0.40773684,
-0.09242116
],
[
-0.51282085,
0.2757379,
0.05541631
],
[
-0.26855948,
-0.43974654,
0.01831129
],
[
-0.00756559,
0.53982675,
0.11682662
],
[
0.58408263,
0.24220539,
-0.35757262
],
[
-0.0321396,
0.14115501,
-0.10071674
],
[
-0.40059911,
0.27954469,
0.51947465
],
[
1.17108178,
0.66175058,
0.52732868
],
[
-0.04107683,
0.43309664,
-0.29704543
],
[
-0.32163855,
-0.45158798,
0.52210353
],
[
-0.38740417,
-0.20679718,
-0.36790189
],
[
0.08766806,
-0.15529067,
-0.36203609
],
[
-0.06694434,
0.39895486,
0.0885944
],
[
-0.26314689,
0.07011007,
0.17646058
],
[
-0.44967772,
0.06020028,
0.47608906
],
[
0.23377287,
0.49924748,
-0.3022362
],
[
0.40100413,
0.68872935,
0.78732023
],
[
0.60628573,
0.71183726,
-0.79730786
],
[
0.10264985,
-0.91356322,
-0.05042286
],
[
-0.20783202,
-0.7178959,
-0.03628951
],
[
-0.44856572,
-0.32906974,
0.07677783
],
[
0.71065205,
0.13874625,
-0.45331453
],
[
0.27425651,
-0.14639675,
0.07365245
],
[
0.29393092,
0.1729362,
-0.09515475
],
[
0.36607847,
-0.26629235,
-0.23593287
],
[
-0.12704553,
-0.03642244,
-0.20219784
],
[
-0.58160291,
-0.20447204,
-0.31262999
],
[
0.45036354,
0.27853642,
0.44745252
],
[
0.46299986,
-0.09759761,
0.74208372
],
[
-0.62417418,
0.18176755,
-0.99266766
],
[
0.01206117,
-0.76010518,
-0.77780561
],
[
0.56498226,
0.14708987,
-0.07508892
],
[
-0.13306122,
0.12641454,
-0.00382619
],
[
-0.33557217,
-0.20100659,
-0.05634663
],
[
0.05296201,
0.38805805,
0.77741044
],
[
0.29092236,
-0.3808349,
0.54580613
],
[
0.79066507,
0.24115826,
0.47733771
],
[
0.83600301,
-0.33868141,
-0.24404986
],
[
-0.11805884,
-1.0399913,
0.28520488
],
[
0.3925787,
0.38476342,
-0.57201117
],
[
-0.45614956,
-0.06612667,
-0.03653988
]
] |
[
[
0.053520165103385337,
-0.00021302539655682887,
-0.006333651595123813
],
[
-0.00021302539655682887,
0.046312496672776315,
0.0040796832977978755
],
[
-0.006333651595123813,
0.0040796832977978755,
0.041888460753152945
]
] | true
| null | null | null | null | null | 2.799948
| 0.927566
| null |
CO_8901854123208056733218251
|
8901854123208056733218251965982867964662418659702229594769738390899966439880827638416268879001814752483173813197263411974175674925007249270015693068320958
|
5735588012840716482355992526326051652135137232198356631234309413947580037066574653819857304805820511053041768513636008608382512688716368722310477555110768
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24302162,
1.4655001,
8.33518355
],
[
1.06083958,
10.28324254,
6.32975238
],
[
2.05167919,
5.65758676,
4.05238944
],
[
2.19499144,
7.10336586,
0.75564402
],
[
11.27337587,
5.10523772,
10.23885982
],
[
9.12857332,
8.41893975,
4.79596499
],
[
7.54109315,
0.3944765,
8.48557858
],
[
5.91523922,
2.51044115,
6.37642424
],
[
9.77227276,
2.35142807,
11.27024121
],
[
9.6796683,
0.61979125,
5.33832613
],
[
1.3776698,
9.68970197,
9.60969551
],
[
5.78339225,
6.50895676,
4.41810475
],
[
4.53842333,
10.65385369,
6.13026833
],
[
5.96301832,
2.63926755,
10.34606751
],
[
5.16000024,
6.50434076,
9.5764341
],
[
10.89931861,
6.06792645,
7.07042575
],
[
7.18952755,
4.7712404,
1.30105597
],
[
4.09584473,
1.28211988,
3.09711126
],
[
8.45667939,
7.91696676,
8.45571909
],
[
10.19623658,
5.71287724,
2.15505522
],
[
2.35390981,
2.15219938,
5.97134486
],
[
4.63801032,
10.12781016,
0.07104274
],
[
0.80458077,
2.60996503,
3.04259334
],
[
9.46858063,
10.39393339,
11.19544679
],
[
2.9270377,
7.52152044,
6.58135713
],
[
2.29017723,
1.16565458,
0.16115516
],
[
2.91289321,
4.32516731,
8.53751596
],
[
3.62807135,
4.21455135,
0.61844553
],
[
7.28157528,
8.08938859,
0.56672375
],
[
7.55823703,
10.99682821,
2.42430246
],
[
3.30016752,
9.00949917,
3.18130036
],
[
8.60251518,
3.80250588,
4.83313408
],
[
0.93133998,
5.32213563,
8.33098243
],
[
7.39220257,
7.56172812,
4.85431127
],
[
6.10188565,
0.35764674,
6.90695098
],
[
10.63762343,
10.01115771,
5.42925722
],
[
3.39187683,
8.97115589,
1.15620018
],
[
0.29228214,
4.67401993,
3.16826639
],
[
10.37449369,
2.05769892,
4.1848217
],
[
3.60337146,
6.19359984,
8.01627073
],
[
9.58060417,
7.65308939,
6.65566731
],
[
7.82479554,
9.78413843,
8.07713727
],
[
1.09744796,
6.50146374,
5.66695358
],
[
8.41226675,
8.76075015,
10.3750715
],
[
9.3651084,
1.09474485,
7.39136758
],
[
1.63188419,
8.67812906,
7.64097062
],
[
3.82486679,
6.31116535,
11.27655913
],
[
2.84703951,
0.15034858,
6.81711251
],
[
9.96918942,
4.41116279,
0.53139096
],
[
1.9306925,
3.67069437,
4.76427873
],
[
2.04642579,
4.3467424,
10.55981547
],
[
3.79100514,
2.18879304,
10.70961842
],
[
9.00054815,
0.72201156,
1.30226665
],
[
5.52185262,
3.74016559,
0.69762516
],
[
8.61137274,
9.39635995,
1.46676981
],
[
11.21323158,
9.85689171,
10.98810966
],
[
2.89383543,
5.29827877,
2.13975047
],
[
1.82931375,
7.95739252,
10.35764835
],
[
6.71209358,
4.24987292,
5.46872994
],
[
9.90835007,
7.08407152,
3.67377465
],
[
8.43230001,
10.51759782,
4.20508211
],
[
1.01829541,
0.92789047,
9.96486856
],
[
2.92193464,
10.62904435,
10.34927162
],
[
9.99836993,
6.29640249,
9.04030501
],
[
9.92468083,
4.79184409,
5.94723048
],
[
8.36850126,
6.59297184,
1.46035207
],
[
6.1721803,
9.79727833,
1.46865459
],
[
6.09595225,
5.40288724,
2.83288199
],
[
4.96446669,
8.01029439,
3.4520397
],
[
2.41219593,
9.11587629,
5.13359389
],
[
9.1757396,
0.645515,
9.97169801
],
[
6.55734131,
6.06560186,
11.06580206
],
[
4.40241468,
8.814775,
6.96515848
],
[
0.20945326,
10.72855293,
8.17054421
],
[
4.78003882,
4.47790778,
9.60680127
],
[
2.04278073,
1.29813329,
3.96376403
],
[
1.47253553,
2.77220601,
7.80194938
],
[
0.22788996,
6.33564851,
0.62909644
],
[
3.46133571,
0.10942488,
1.49733138
],
[
6.0517457,
1.03541561,
2.69640769
],
[
4.45909053,
1.79500752,
5.12283331
],
[
6.85165847,
6.91666505,
8.4882042
],
[
6.13375454,
0.47949074,
10.11346865
],
[
3.74008674,
6.26662899,
5.01077589
],
[
0.47470378,
0.99941132,
6.28439622
],
[
1.89247078,
7.5807263,
2.94392394
],
[
8.59494965,
4.29432238,
2.88285132
],
[
10.64879097,
3.13318896,
9.63802404
],
[
2.89976271,
2.65248664,
1.8921838
],
[
7.80493495,
2.98737696,
11.07675128
],
[
0.29843567,
2.09397693,
1.10814272
],
[
4.11361569,
10.71975701,
4.07855515
],
[
7.85349408,
1.99784546,
5.40031815
],
[
5.52290049,
8.61042899,
10.48568384
],
[
6.56802644,
2.41157156,
8.38725949
],
[
4.01079617,
3.26322683,
7.13430471
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1106"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231974547760518173106462
|
12319745477605181731064627626699248761765061464117627550802663144350238050671536992909845635633374455769754560490326000238671183979227320541762479640069241
| 2025-04-16T21:51:00
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.363988
|
[
[
0.07986652,
0.18995187,
0.18227615
],
[
-0.58263353,
-0.34753411,
0.10236865
],
[
0.47657536,
0.64895665,
-0.47777645
],
[
-0.87533301,
0.27938905,
0.405139
],
[
-0.26190261,
-0.40674779,
0.38863803
],
[
1.07053696,
0.13043504,
-2.01156695
],
[
-1.04062949,
-1.17664273,
-0.28468593
],
[
-0.25213997,
0.68284227,
-0.75101663
],
[
-0.67315942,
-0.45832115,
-0.47451091
],
[
0.41762672,
-0.2725342,
-1.09295133
],
[
0.47568713,
-1.7457658,
-0.63650149
],
[
-0.06555891,
1.28336226,
-0.00247016
],
[
1.2722507,
0.44896807,
-0.59753613
],
[
-0.60008381,
-0.81112979,
1.20078193
],
[
-0.38165497,
-0.78490014,
-0.36009176
],
[
-0.33880358,
0.04455457,
-0.31754041
],
[
-0.27968303,
-0.06297697,
0.23461746
],
[
1.8022155,
-0.16846165,
0.30774404
],
[
1.51055127,
-0.78270563,
-0.47774081
],
[
-0.79871749,
1.5187578,
0.23655215
],
[
0.67452902,
-0.17136578,
0.53853102
],
[
0.1151271,
0.80682958,
0.27703324
],
[
-0.40991928,
-0.3330372,
0.24394051
],
[
-0.83633018,
0.17463966,
-0.6599209
],
[
0.61991178,
0.89356746,
1.35270672
],
[
0.64819687,
0.4128876,
-1.09196235
],
[
-0.85205742,
0.17859367,
0.17151606
],
[
-1.06973714,
0.54076225,
-0.47180839
],
[
-0.01363212,
0.99692533,
0.5428142
],
[
-1.37663909,
0.55555184,
-1.0305435
],
[
0.32491913,
-0.93401139,
0.43418264
],
[
-1.289255,
0.10934165,
-1.56360894
],
[
-0.80858787,
0.41661779,
-0.5345665
],
[
0.54854769,
-0.04247166,
0.02153712
],
[
0.44638346,
-0.037583,
0.36727161
],
[
0.00069964,
0.51504709,
0.28182727
],
[
0.13746114,
-0.04688284,
-1.31584929
],
[
-0.34883184,
-0.38962492,
-0.3305361
],
[
-0.51039293,
-0.27572041,
-0.0405008
],
[
0.42091617,
-0.06125492,
-0.60692203
],
[
0.08050117,
-1.09516037,
1.30357846
],
[
-0.33113585,
1.81811868,
0.1691633
],
[
-0.74211277,
0.12446881,
0.88499652
],
[
-0.48841378,
-0.40326056,
0.70643442
],
[
0.26899672,
-0.36019509,
0.57645465
],
[
-0.62509018,
0.94976557,
0.54234743
],
[
0.06843227,
0.14301038,
-0.02509312
],
[
-0.69645361,
0.20112781,
0.54996881
],
[
0.64122192,
0.90852061,
0.02198664
],
[
-0.26514264,
-0.74156163,
-0.14111099
],
[
-0.18272673,
0.17810102,
-0.06485171
],
[
0.04995152,
-0.62914627,
0.64503703
],
[
0.22241742,
1.02838034,
-0.43749318
],
[
0.19593168,
-0.42575224,
-0.22440031
],
[
-0.51772502,
-0.57722711,
0.47296791
],
[
0.57997126,
-0.1434826,
0.57383451
],
[
-0.01689166,
-0.05347121,
-0.05101783
],
[
-0.01016018,
0.48701944,
0.58114096
],
[
0.0882656,
0.1329671,
-0.53314718
],
[
-0.9435761,
-0.28695512,
0.70087296
],
[
0.00329248,
-0.10783572,
0.87238476
],
[
-0.28687876,
0.10760873,
-0.23535891
],
[
1.39839267,
-0.23985038,
0.80813667
],
[
0.00712835,
0.0180796,
-0.20850598
],
[
1.09869839,
0.43638557,
0.53529541
],
[
0.14618295,
0.69430018,
-0.87113128
],
[
-0.2249404,
-0.08462576,
-0.56688955
],
[
-0.00447177,
-0.53409235,
-0.41288236
],
[
-0.21327631,
-0.547006,
0.58574915
],
[
0.53091434,
-0.06534359,
-0.97354041
],
[
-0.13840291,
0.03729025,
0.11430574
],
[
0.64060923,
0.33661955,
0.12246016
],
[
-0.09956648,
-0.47286902,
0.21493746
],
[
0.44866398,
1.13075822,
0.74944902
],
[
0.73469192,
-0.64415387,
-0.10580784
],
[
-0.78606804,
0.04893753,
-0.02982099
],
[
-0.50075032,
-0.27234018,
0.30981008
],
[
0.31960693,
-0.64792654,
0.33853826
],
[
0.05935291,
1.16829644,
1.20983725
],
[
-0.03937386,
-0.62743316,
-0.04593452
],
[
-0.78886645,
0.31576364,
-0.63626607
],
[
0.01605342,
0.51484731,
0.29506369
],
[
-0.66752256,
0.31940442,
-0.35033529
],
[
0.16958088,
-0.38256612,
-0.09515474
],
[
0.06790775,
-0.39441498,
0.02500984
],
[
-0.47452173,
-1.12579809,
0.11651176
],
[
0.51302799,
-0.38438147,
1.46948527
],
[
0.49141324,
-0.21214993,
-0.60866242
],
[
0.0836945,
0.44487113,
-0.19858003
],
[
0.25559084,
-0.15344024,
-0.09448012
],
[
0.87991055,
0.54898586,
0.25477381
],
[
-0.35383958,
0.07435572,
-0.29252305
],
[
0.23076512,
-0.54636545,
-0.07126685
],
[
0.61772258,
-1.1076484,
-0.6550789
],
[
1.00571317,
-0.25356178,
0.21671678
],
[
0.06521222,
-0.17925033,
-0.09308418
]
] |
[
[
0.05090514639969961,
0.0012134649730622259,
-0.00062078377445264
],
[
0.0012134649730622259,
0.047181797242962245,
0.0025690743308591914
],
[
-0.00062078377445264,
0.0025690743308591914,
0.03373269135771926
]
] | true
| null | null | null | null | null | 2.282425
| 0.960892
| null |
CO_1017716587423517385876881
|
10177165874235173858768817296292478582630733463312927957542473159626681283444958489850721573287096780684487503481811021578575405597947770757999793764529656
|
4777615050294455264916272317192693251182906837168524732378760974787734337823836651882396900608362190468823243618474576103426835536414714099751886319936665
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0254319,
1.49481396,
8.30435538
],
[
1.1073313,
10.23647008,
6.27204384
],
[
2.01000819,
5.66595443,
3.93838425
],
[
2.24297356,
7.31372152,
0.69461218
],
[
11.27101841,
5.10734978,
10.16898017
],
[
9.07798597,
8.43956803,
4.82389404
],
[
7.84173616,
0.44294013,
8.32462486
],
[
5.90487676,
2.46288966,
6.44798021
],
[
9.73665095,
2.37591111,
0.10989585
],
[
9.80932674,
0.7410528,
5.36058813
],
[
1.22755189,
9.94811737,
9.62275803
],
[
5.77798715,
6.29835967,
4.4459674
],
[
4.48838716,
10.5738146,
6.06937414
],
[
5.87782383,
2.54647739,
10.34813062
],
[
5.06566349,
6.66205707,
9.72477883
],
[
10.93219663,
6.10278748,
7.06276607
],
[
7.2062946,
4.72511326,
1.30027457
],
[
4.00859857,
1.1139464,
3.02969907
],
[
8.27291871,
7.90417184,
8.42213694
],
[
10.22567279,
5.76812138,
2.07668215
],
[
2.50810081,
2.18534398,
5.93409964
],
[
4.68534609,
10.24883424,
0.03093228
],
[
0.90790888,
2.70083856,
3.05686257
],
[
9.38392906,
10.28626844,
0.00599039
],
[
2.87759157,
7.43878606,
6.54236897
],
[
2.21707035,
1.22416118,
0.13580382
],
[
2.95763734,
4.24924062,
8.6389892
],
[
3.57942849,
4.22579581,
0.56278186
],
[
7.22557659,
7.97021871,
0.57578037
],
[
7.53387589,
10.9674696,
2.49727587
],
[
3.47233863,
8.8810224,
3.26675576
],
[
8.61080128,
3.83914236,
4.89262238
],
[
0.96813326,
5.18525891,
8.35001755
],
[
7.3419517,
7.47421719,
4.91351328
],
[
6.03542435,
0.34040566,
6.84387982
],
[
10.6731009,
10.12822777,
5.25079572
],
[
3.37885034,
8.93725221,
1.29438423
],
[
0.31332372,
4.72272341,
3.10715434
],
[
10.54638564,
2.2199382,
4.15855459
],
[
3.47851199,
6.27820179,
8.25935112
],
[
9.66355291,
7.79987721,
6.59783947
],
[
7.99520875,
9.75397157,
7.88733987
],
[
1.19875115,
6.41132991,
5.71693696
],
[
8.38428877,
8.67178292,
10.32224056
],
[
9.38250935,
1.18469673,
7.32532434
],
[
1.59520885,
8.62412596,
7.54994266
],
[
3.73699071,
6.25604934,
0.01757089
],
[
2.82971606,
0.11747759,
6.58517145
],
[
9.9343813,
4.30263895,
0.48831295
],
[
2.08252729,
3.77524086,
4.74515671
],
[
1.84770727,
4.33732187,
10.57714334
],
[
3.57410791,
2.4064208,
10.50890738
],
[
8.90680653,
0.49214517,
1.3167806
],
[
5.43764732,
3.65381345,
0.86449313
],
[
8.6454688,
9.28051099,
1.52307462
],
[
11.18326617,
9.8777272,
11.01232477
],
[
2.83769535,
5.12917536,
2.17979149
],
[
1.85055054,
8.1254629,
10.27576051
],
[
6.72368507,
4.27206921,
5.62178504
],
[
10.14132315,
7.33279663,
3.48422899
],
[
8.43901061,
10.52986025,
4.18785677
],
[
0.81696385,
0.86896887,
10.03088778
],
[
2.87515821,
10.87170918,
10.22893287
],
[
10.0039878,
6.38211541,
8.92817565
],
[
9.72916439,
4.78018508,
6.16400716
],
[
8.30789043,
6.49497123,
1.50417931
],
[
6.21445777,
9.72643068,
1.42570392
],
[
6.13136174,
5.31978521,
2.87733598
],
[
5.11809223,
7.88542382,
3.33863723
],
[
2.34813173,
9.07177522,
5.16313773
],
[
9.00714761,
0.53321694,
9.95603876
],
[
6.416135,
6.14867636,
11.22455456
],
[
4.50587138,
8.74114969,
6.66430224
],
[
0.09538564,
10.63368618,
8.03540736
],
[
4.64753178,
4.52560315,
9.77319963
],
[
2.15663026,
1.29217757,
4.01046013
],
[
1.68580311,
2.66576386,
7.81027774
],
[
0.14693522,
6.43895509,
0.49442445
],
[
3.4803399,
0.06030403,
1.29511929
],
[
6.0302924,
1.04082332,
2.6960516
],
[
4.53843127,
1.73380665,
5.13782094
],
[
6.65534691,
6.85029677,
8.44654997
],
[
5.9250769,
0.51331908,
10.64343186
],
[
3.7514709,
6.2778866,
5.02654266
],
[
0.41501472,
1.13052402,
6.21650434
],
[
1.98984182,
7.55891669,
2.85663745
],
[
8.66609164,
4.33136027,
2.79828517
],
[
10.50959327,
3.04555115,
9.68557439
],
[
2.7300483,
2.4637523,
1.80696949
],
[
7.67628189,
3.03140462,
11.26448002
],
[
0.10690564,
1.89331676,
1.24879797
],
[
4.31748678,
10.62504491,
4.03799536
],
[
8.01014541,
2.03566826,
5.39639404
],
[
5.30985791,
8.56661682,
10.55352066
],
[
6.52081461,
2.29924812,
8.42946025
],
[
4.06860361,
3.28281755,
7.13846356
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_706"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1230862589611533444170490
|
12308625896115334441704909647021259653861325317075873749633038322218239093390245808414786006071929533162375045484612040735960428342053568440117816173573912
| 2025-04-16T16:23:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.30996
|
[
[
0.80355834,
-0.02817682,
-0.51351717
],
[
0.1040086,
0.75189438,
0.33860912
],
[
-0.31365675,
-0.58284089,
0.72226808
],
[
-0.3628848,
0.67757217,
0.71763763
],
[
0.19797919,
0.03653459,
0.10222401
],
[
-0.07982192,
1.32077171,
-0.90235526
],
[
-1.16050656,
0.72844631,
0.21350009
],
[
-0.2761802,
-0.97853842,
-0.1557433
],
[
-0.19209778,
0.54252432,
0.95681691
],
[
0.15703423,
0.63450301,
0.86071956
],
[
0.79363147,
-1.11873663,
1.60428543
],
[
-0.67541514,
0.2936015,
-0.40850575
],
[
-0.4772209,
-0.00569137,
0.34094183
],
[
0.78409067,
0.61645868,
0.21758175
],
[
0.30966061,
0.13963764,
0.10347198
],
[
0.4494433,
-0.64793345,
1.28321979
],
[
-0.7417398,
-0.39155188,
0.25926837
],
[
0.20873215,
0.33178883,
0.54998937
],
[
-0.95809519,
-0.85123835,
0.07818744
],
[
0.19965679,
0.17757457,
0.29395775
],
[
-0.30986204,
0.66248991,
-1.07395239
],
[
0.62978245,
0.27001473,
0.38862998
],
[
0.25943951,
-0.33359491,
-0.1102975
],
[
-0.04407682,
-1.82479639,
0.19587068
],
[
-0.01924384,
0.3223301,
0.37022464
],
[
-1.6214475,
0.01502272,
-0.68218685
],
[
-0.25096604,
-0.64641958,
0.90182426
],
[
-0.03369854,
-0.53720967,
-1.47287806
],
[
0.51375743,
0.74713364,
-0.33808849
],
[
-0.98299878,
-0.06507596,
-0.99948676
],
[
0.50987453,
0.56200494,
-1.29062735
],
[
0.78148117,
-0.15307288,
1.58018869
],
[
-0.58228027,
-0.1119162,
-0.28161585
],
[
0.0953269,
-0.25391469,
0.11064461
],
[
0.61067171,
0.25541785,
0.62002027
],
[
-1.05017638,
-0.2613362,
-0.12581043
],
[
0.45154043,
0.76341852,
0.09687526
],
[
-0.2026883,
0.26763298,
-0.08401812
],
[
-0.58870537,
-0.05327486,
0.18515273
],
[
0.70721703,
-0.30777172,
0.3566302
],
[
0.10889656,
0.58358562,
0.25360264
],
[
0.38015779,
1.24272285,
-0.915476
],
[
-0.3987871,
-0.55739963,
0.26816813
],
[
0.04953472,
0.74088906,
2.04109476
],
[
-1.12492396,
-0.51638592,
-0.01740044
],
[
-0.55999644,
-0.18859045,
-0.36078053
],
[
-0.78657401,
-0.3229992,
0.36996844
],
[
-0.07786336,
-0.64559883,
-0.16354262
],
[
-0.3119317,
0.65135734,
-0.77608742
],
[
-0.40704575,
-0.60978332,
-0.38587339
],
[
0.03494777,
0.37053011,
-0.50554633
],
[
0.24344299,
0.17237143,
-0.24879569
],
[
0.46720616,
0.38520557,
-0.58202677
],
[
-0.80247126,
0.38751569,
0.45863693
],
[
-0.55267125,
-0.73328169,
-0.05585663
],
[
-0.48557202,
1.04770963,
-0.56304394
],
[
0.31755171,
-0.28443006,
0.04372393
],
[
-0.26760158,
-0.37622648,
-0.70519183
],
[
0.70702081,
0.37429302,
-0.40745068
],
[
-0.08868977,
-0.53016348,
0.13427764
],
[
0.7078501,
0.00654057,
1.16755795
],
[
-0.08962736,
0.51409586,
0.51942537
],
[
0.90476551,
-0.73291708,
0.24744685
],
[
0.89270795,
-0.70062289,
0.14179111
],
[
-0.62243747,
-0.47342384,
-0.75311161
],
[
0.59550512,
-0.69006693,
0.2620013
],
[
0.40916231,
-0.27131277,
0.42453474
],
[
0.49993262,
-0.18768386,
-0.05608355
],
[
0.57198327,
0.14947103,
-0.00714729
],
[
-0.07700723,
0.63172852,
0.70667422
],
[
-0.20540665,
-0.13687187,
-0.22177595
],
[
0.90023922,
0.23595969,
0.03215449
],
[
0.62207088,
0.17928706,
-0.19772353
],
[
-0.58273536,
-0.14989863,
-0.96959379
],
[
-0.76294471,
-0.04949273,
-0.42417843
],
[
0.02085369,
0.09887425,
0.4390209
],
[
0.30451491,
0.84439853,
0.55414196
],
[
1.38012513,
0.01437252,
-0.02932373
],
[
0.20225825,
0.6980877,
-0.03793899
],
[
0.03971138,
-0.1406662,
-0.13475938
],
[
-0.48553527,
-0.65196984,
-0.32396968
],
[
-0.62587439,
-0.42378933,
0.36905798
],
[
0.44905783,
-0.11178427,
-0.70247242
],
[
-0.28142644,
0.0916663,
-0.43802137
],
[
0.49800627,
0.00710017,
-1.04590501
],
[
-0.00148062,
0.03785775,
0.02931581
],
[
-0.41878178,
0.06699384,
-0.29735702
],
[
0.40209758,
-0.08793796,
-0.55004253
],
[
0.24792437,
0.48154076,
-0.14275832
],
[
1.00365926,
-0.37030505,
-0.30228126
],
[
-0.01135824,
-0.53508912,
-0.07182851
],
[
-0.14646811,
-0.33120755,
-0.42773774
],
[
0.49373829,
0.73941757,
-0.5192519
],
[
-0.34744267,
-0.58982379,
-0.926274
],
[
0.4420997,
-0.27866249,
0.02489212
],
[
-0.98679419,
0.047837,
0.82133814
]
] |
[
[
0.04401841913957356,
-0.004719591886332935,
0.001746834970418263
],
[
-0.004719591886332935,
0.02813358627558373,
0.008008488336069472
],
[
0.001746834970418263,
0.008008488336069472,
0.03138413076761331
]
] | true
| null | null | null | null | null | 2.171966
| 0.917609
| null |
CO_1303990877884252081986185
|
13039908778842520819861851840728701653556075985002323371656552982985437808569942004384889300216891550023348614887866532514821195141958095211981860686292699
|
12344502015285211906076946560721837032453557789799942990178727812816390998019246669167537010488769228687347815739318224839606079345704003849811885482392901
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.1738299,
1.48822866,
8.49562075
],
[
1.05799394,
10.32305073,
6.4586872
],
[
1.9042261,
5.68492894,
4.00547558
],
[
2.25118522,
7.02621082,
0.91229036
],
[
11.25442968,
5.05221848,
10.16242908
],
[
9.2726391,
8.45270634,
4.67064463
],
[
7.68039565,
0.4136776,
8.30866231
],
[
5.95839541,
2.68063639,
6.33806034
],
[
9.63956055,
2.40764337,
0.08275648
],
[
9.75347896,
0.69976384,
5.35446836
],
[
1.34358496,
10.09800121,
9.71660705
],
[
6.01419526,
6.35131524,
4.45257332
],
[
4.59454551,
10.76129364,
6.05487175
],
[
5.9657475,
2.61597161,
10.20510444
],
[
5.20669113,
6.50111898,
9.56403686
],
[
10.84061828,
6.02831018,
6.90468688
],
[
7.22066693,
4.91269642,
1.18740166
],
[
3.93184098,
0.93243713,
3.09457717
],
[
8.54018407,
7.91017367,
8.33026675
],
[
10.15563169,
5.95581273,
1.96181092
],
[
2.5479806,
2.15829876,
6.04242125
],
[
4.09932947,
9.54860306,
0.25992483
],
[
0.74398364,
2.75115117,
3.13828794
],
[
9.47036877,
10.46157285,
11.13468018
],
[
2.78340029,
7.59739955,
6.73858195
],
[
2.62604789,
1.15654857,
0.11841873
],
[
2.90490531,
4.33782559,
8.49268311
],
[
3.62792792,
4.22516192,
0.65402837
],
[
7.1617919,
8.16135379,
0.37920892
],
[
7.45678067,
10.99638975,
2.3344274
],
[
3.42199305,
8.45838856,
3.81085168
],
[
8.5865566,
3.75044739,
4.6458754
],
[
1.00006809,
5.33456982,
8.36806315
],
[
7.71450043,
7.2703154,
4.72884239
],
[
6.15262165,
0.3989817,
6.84534802
],
[
10.69409909,
10.17162834,
5.3608273
],
[
3.67989929,
8.2237812,
1.75334537
],
[
0.22208073,
4.77645902,
3.11512105
],
[
10.38420267,
2.23700923,
4.19042745
],
[
3.50226711,
6.3088923,
8.12801874
],
[
9.70722335,
7.65300827,
6.52076114
],
[
7.98168387,
9.82627609,
8.11307483
],
[
1.12135864,
6.57255577,
5.81138304
],
[
8.49029179,
8.61243749,
10.19834954
],
[
9.41042344,
1.18855081,
7.35105285
],
[
1.82700161,
8.96221835,
7.96401181
],
[
3.77480637,
6.18039729,
11.1756722
],
[
2.85596538,
0.18238515,
6.72156417
],
[
10.01190648,
4.40152055,
0.54053039
],
[
2.05836645,
3.8452525,
4.88471752
],
[
1.95593553,
4.1880104,
10.56941137
],
[
3.98620753,
2.2485869,
10.6636269
],
[
8.79457498,
0.70843831,
1.20089039
],
[
5.55535512,
3.71672282,
0.74468551
],
[
8.56424373,
9.53305303,
1.30263248
],
[
11.2412729,
9.67791267,
11.1055212
],
[
2.73151797,
5.23325508,
2.11010557
],
[
2.34751654,
8.6221187,
10.98869517
],
[
6.66106573,
4.32388979,
5.35977682
],
[
10.21660042,
7.52992833,
3.29756387
],
[
8.36080215,
10.37030539,
3.99188896
],
[
1.05043078,
0.84200952,
10.11875004
],
[
3.17026503,
10.9168861,
10.25037382
],
[
9.92714841,
6.3791328,
8.82509566
],
[
9.82063114,
4.66557829,
5.98160547
],
[
8.31195729,
6.73754485,
1.31330786
],
[
6.0566395,
9.81994207,
1.18963607
],
[
5.99968789,
5.55997169,
2.70163141
],
[
5.31748553,
8.0887376,
3.92369933
],
[
2.01384415,
8.9654092,
5.2363826
],
[
9.52939868,
0.81580858,
9.9426768
],
[
6.45834211,
6.14971539,
11.09487052
],
[
4.29488455,
8.90873562,
6.65247895
],
[
0.10019527,
10.74606151,
8.31047742
],
[
4.83304401,
4.44365447,
9.51983167
],
[
1.99678683,
1.34710913,
4.04700688
],
[
1.6683402,
2.63720569,
7.84269339
],
[
0.12994349,
6.45585674,
0.42250479
],
[
3.2991397,
11.08858635,
1.502377
],
[
5.89086449,
0.91129018,
2.71809177
],
[
4.5162386,
1.69857004,
5.1396833
],
[
6.82688062,
7.02549695,
8.3136455
],
[
6.63348439,
0.73149564,
10.04032802
],
[
3.63724919,
6.56114136,
5.00074278
],
[
0.32044333,
1.03675023,
6.40847361
],
[
1.73454522,
7.40527109,
2.95271749
],
[
8.68809816,
4.52068953,
2.83898579
],
[
10.56233539,
3.16988595,
9.69772148
],
[
2.8704765,
2.40108085,
1.81016805
],
[
7.71331558,
3.23084562,
11.24217972
],
[
11.29651557,
2.26285092,
1.39019824
],
[
4.0422325,
10.50045632,
4.15370633
],
[
7.89671723,
1.92802552,
5.30614998
],
[
5.41015832,
8.40646217,
10.54069164
],
[
6.57803247,
2.67797983,
8.22114833
],
[
4.09231523,
3.4300521,
6.92915531
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2357"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1230861000844856868802032
|
12308610008448568688020323517963722956338990605756472638521886925911644841195623274520962681444143520771307877845187076300748991050793128980358145562193075
| 2025-04-16T22:04:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.54354
|
[
[
-0.19359303,
0.00437431,
0.07758906
],
[
-0.82735662,
-0.37467768,
0.26017242
],
[
0.2055241,
0.81742488,
-0.67125129
],
[
-0.99764491,
0.65472386,
0.24491068
],
[
-0.05581596,
-0.27501678,
0.28756259
],
[
1.29919895,
0.21594704,
-1.85965938
],
[
-0.78104687,
-0.98263073,
-0.05296277
],
[
-0.16652918,
0.69429895,
-0.62774043
],
[
-0.60442628,
-0.15959738,
-0.05245788
],
[
0.33615815,
-0.70050085,
-0.63393197
],
[
0.61776991,
-1.61926905,
-0.98116613
],
[
-0.14019173,
1.26407878,
0.24966558
],
[
0.43684225,
0.67683119,
-0.29517397
],
[
-0.75150435,
-0.63451833,
1.3769979
],
[
-0.71005002,
-1.00108062,
0.28073054
],
[
-0.47861036,
0.09213164,
-0.21652051
],
[
-0.54021183,
-0.18481981,
0.34239907
],
[
1.83603964,
0.11590062,
-0.17913834
],
[
1.7675944,
-0.67739299,
-0.43497072
],
[
-0.30550613,
1.40131461,
0.59799506
],
[
0.54521472,
-0.18519831,
0.40798102
],
[
-0.20934699,
1.06506926,
0.26234498
],
[
-0.17896629,
-0.1471742,
0.2507748
],
[
-0.47394681,
0.44266766,
-0.70890255
],
[
0.27779109,
0.95879866,
1.31149868
],
[
0.85572221,
0.10905193,
-1.09871278
],
[
-0.86419393,
0.13409565,
0.52269974
],
[
-1.2974363,
0.6689005,
-0.39569375
],
[
-0.28015982,
1.22664392,
0.6161525
],
[
-1.19943733,
0.33768658,
-1.03110952
],
[
0.01963957,
-1.19235304,
-0.25469367
],
[
-0.82194694,
0.58322904,
-0.67127619
],
[
-0.74787127,
0.15546357,
0.11134853
],
[
0.39427876,
-0.18676119,
0.01156843
],
[
0.51179872,
0.31686105,
0.39842699
],
[
-0.05959574,
0.51202789,
0.30714666
],
[
0.12465287,
-0.22678983,
-0.31972412
],
[
-0.53498622,
-0.37586722,
-0.43017493
],
[
-0.35708301,
0.06049356,
-0.21638951
],
[
0.64129002,
0.16089083,
-0.6065031
],
[
-0.20148829,
-0.59967827,
1.34153169
],
[
-0.23534789,
1.43764703,
0.29491222
],
[
-0.03574262,
0.12985333,
0.21905148
],
[
-0.50971134,
-0.57251527,
-0.12658181
],
[
0.40693603,
-0.55160549,
0.40167246
],
[
-0.47647678,
0.96779824,
0.12077805
],
[
0.38090041,
-0.12063373,
-0.35056437
],
[
-0.08254266,
0.07283881,
0.16199081
],
[
0.36266229,
0.20906132,
-0.23344841
],
[
-0.19425162,
-1.45814726,
0.20192316
],
[
-0.2637027,
0.21517311,
-0.3685315
],
[
0.0293038,
-0.60236443,
0.48450304
],
[
0.30734184,
1.04886982,
-0.58537216
],
[
0.70039388,
-0.4837146,
0.10220237
],
[
-0.66390468,
-0.8628632,
0.95223674
],
[
0.31684528,
-0.10196569,
0.7447415
],
[
-0.12509337,
0.14799776,
0.27219735
],
[
0.0294102,
-0.04572717,
0.91910311
],
[
-0.17236745,
-0.16120089,
-0.52480428
],
[
-1.09400979,
-0.31169911,
0.46546454
],
[
-0.03145873,
0.06823824,
0.831173
],
[
-0.06310163,
0.06487672,
0.11004034
],
[
1.13980564,
0.05146634,
0.79831434
],
[
0.00806116,
0.09586329,
0.20191819
],
[
0.6294469,
-0.29826511,
-0.28653062
],
[
0.42459009,
0.44774782,
-0.43001241
],
[
-0.08056542,
-0.1206913,
-0.39667323
],
[
0.22486716,
-0.67047939,
-0.84002504
],
[
-0.4058513,
-0.29486394,
0.4209143
],
[
0.58626332,
-0.24550255,
-0.63742013
],
[
-0.42107902,
0.34227864,
-0.15836609
],
[
0.28752448,
0.50938233,
0.00817548
],
[
-0.02112367,
-0.59278677,
0.20851967
],
[
0.53806328,
1.11914655,
1.07789931
],
[
0.20683253,
-0.40348868,
-0.18054374
],
[
-1.36067238,
0.32859713,
0.05396149
],
[
-0.43854177,
-0.22727461,
0.15748821
],
[
0.18629583,
-0.52995539,
0.05625905
],
[
-0.2084958,
1.48010687,
1.28557949
],
[
-0.06438496,
-0.41031755,
0.01149857
],
[
-0.20486457,
0.49066352,
-0.15927671
],
[
0.32362094,
0.67946597,
-0.15149952
],
[
-0.50695933,
0.36249278,
-0.42883592
],
[
0.15927915,
-0.20783896,
0.21827075
],
[
0.34438219,
-0.06295552,
-0.15260876
],
[
0.07748704,
-0.68757524,
-0.13372274
],
[
0.31707521,
-0.25229712,
1.06611574
],
[
0.40788585,
-0.13405379,
-0.5510679
],
[
0.1093651,
0.06540575,
0.07690096
],
[
0.59647686,
-0.36108765,
-0.13014176
],
[
0.43971487,
0.38346025,
-0.25955986
],
[
-0.24883586,
-0.26728239,
-0.17125543
],
[
-0.0465535,
-0.60115808,
-0.1925175
],
[
0.95717227,
-1.60241969,
-1.04450427
],
[
0.94072227,
-0.30946884,
-0.4071752
],
[
0.31032783,
-0.39522088,
-0.49109004
]
] |
[
[
0.051008091473206944,
-0.00007554408698060064,
-0.00007457560449255559
],
[
-0.00007554408698060064,
0.047036369531076365,
0.0036925162951422846
],
[
-0.00007457560449255559,
0.0036925162951422846,
0.03380842535509803
]
] | true
| null | null | null | null | null | 2.27879
| 0.914757
| null |
CO_2517575025045380170502128
|
2517575025045380170502128872904829742708120839907883022987341932605299460342436178653252483019239951663145261225667928287115882986279451376118359054410398
|
6081021119032637526920623450700838939212743168591516228557434179382887349455319055687948686920297097487034271282610898144645681574366803173140049523522295
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0303453,
1.49646853,
8.30128372
],
[
1.11964743,
10.24199607,
6.26486045
],
[
2.02100171,
5.66906065,
3.94534943
],
[
2.23395206,
7.30212221,
0.69913505
],
[
11.26561886,
5.10528836,
10.16325557
],
[
9.07809553,
8.43155815,
4.8212308
],
[
7.8335441,
0.43746218,
8.33209126
],
[
5.9016194,
2.46121357,
6.44615933
],
[
9.73338929,
2.3748211,
0.09772894
],
[
9.80887378,
0.74745332,
5.35982531
],
[
1.22924554,
9.94724805,
9.62315706
],
[
5.78836581,
6.30337492,
4.44901981
],
[
4.49939371,
10.57079698,
6.05268379
],
[
5.87308389,
2.54231707,
10.34714801
],
[
5.06250027,
6.65504215,
9.71476464
],
[
10.92996879,
6.10957807,
7.05692863
],
[
7.21089791,
4.73467087,
1.29079695
],
[
4.00634671,
1.10550928,
3.04317647
],
[
8.25652349,
7.90469584,
8.42736927
],
[
10.21975627,
5.77702459,
2.0718851
],
[
2.51478377,
2.19653577,
5.94447083
],
[
4.69164928,
10.24125036,
0.03951362
],
[
0.89860358,
2.70211461,
3.06149636
],
[
9.38719344,
10.27701027,
0.00848198
],
[
2.88227453,
7.43440866,
6.54758339
],
[
2.21656551,
1.23279645,
0.14025418
],
[
2.9549979,
4.25386013,
8.63181725
],
[
3.57406825,
4.22081002,
0.56147409
],
[
7.22736836,
7.96395958,
0.56928842
],
[
7.52629664,
10.96916371,
2.50182945
],
[
3.47327082,
8.88589785,
3.26985507
],
[
8.61462285,
3.83942005,
4.87754864
],
[
0.9703065,
5.19160153,
8.31549516
],
[
7.34481242,
7.48581378,
4.92351988
],
[
6.03711823,
0.3256011,
6.8176194
],
[
10.68739007,
10.13748345,
5.22873629
],
[
3.3486674,
8.94613877,
1.2614865
],
[
0.31942673,
4.71441194,
3.11394006
],
[
10.54001696,
2.18457052,
4.16421574
],
[
3.46015789,
6.25899208,
8.25109686
],
[
9.6672647,
7.77206928,
6.59256137
],
[
7.9651689,
9.7581268,
7.88205577
],
[
1.17352341,
6.43214966,
5.75334719
],
[
8.38414726,
8.67374135,
10.35263242
],
[
9.35293004,
1.22354383,
7.34640864
],
[
1.62225204,
8.63168345,
7.56988483
],
[
3.72987938,
6.26224196,
0.02790083
],
[
2.82192949,
0.12342753,
6.62943045
],
[
9.96409736,
4.33104598,
0.49301029
],
[
2.08486038,
3.80969856,
4.75781194
],
[
1.84833527,
4.33602306,
10.58425603
],
[
3.58384735,
2.40030556,
10.52494866
],
[
8.90550137,
0.49784733,
1.32882844
],
[
5.4258485,
3.67777421,
0.83419179
],
[
8.64194542,
9.28939619,
1.50284253
],
[
11.19260353,
9.87358557,
11.0068194
],
[
2.84535231,
5.12318384,
2.17551481
],
[
1.85533863,
8.14857088,
10.26413163
],
[
6.74848398,
4.29086324,
5.63329122
],
[
10.16030468,
7.32051948,
3.50631663
],
[
8.42350034,
10.47920866,
4.18658854
],
[
0.81520585,
0.87831303,
10.01806533
],
[
2.88821948,
10.851507,
10.23823556
],
[
9.98843221,
6.3754644,
8.91638873
],
[
9.70355484,
4.81600878,
6.20546403
],
[
8.31144304,
6.50264088,
1.46753886
],
[
6.20790578,
9.72738066,
1.42538794
],
[
6.13556523,
5.31398651,
2.89864822
],
[
5.12476669,
7.88894957,
3.36310827
],
[
2.3604141,
9.09953999,
5.12997285
],
[
9.0341065,
0.50517755,
9.96810009
],
[
6.44825382,
6.12813293,
11.21369598
],
[
4.50355132,
8.74902259,
6.66244114
],
[
0.07980196,
10.62293625,
8.01139732
],
[
4.69934896,
4.50792622,
9.74435958
],
[
2.19799649,
1.28621086,
4.01676367
],
[
1.68410617,
2.66365577,
7.82123171
],
[
0.17896159,
6.42296094,
0.52445082
],
[
3.50342884,
0.06159424,
1.29769733
],
[
6.04010221,
1.02304454,
2.7182011
],
[
4.50281252,
1.74799872,
5.12819626
],
[
6.64648279,
6.83684961,
8.49607496
],
[
5.92124185,
0.51194174,
10.65106821
],
[
3.75185531,
6.26488277,
5.01105686
],
[
0.39008619,
1.10559074,
6.23104922
],
[
1.96039144,
7.54335306,
2.88223861
],
[
8.68824363,
4.33713743,
2.82100919
],
[
10.51548248,
3.04555761,
9.69115023
],
[
2.71870051,
2.4977405,
1.78478895
],
[
7.67259287,
3.0614081,
11.27631396
],
[
0.12290728,
1.92210175,
1.29242546
],
[
4.30911401,
10.64325659,
4.0248166
],
[
8.02417264,
2.04318418,
5.40055561
],
[
5.27790121,
8.5542556,
10.59315109
],
[
6.52498717,
2.28310702,
8.45047
],
[
4.06611791,
3.28458032,
7.16765222
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_711"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231080825098137826881659
|
12310808250981378268816598782846247045171386162097495706844800169581454626417269171050940116675317657640735399922585238056818909066883565122147170403561998
| 2025-04-16T17:48:31
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.418118
|
[
[
-0.690717,
-0.09496445,
0.78615821
],
[
-0.41509652,
-0.25028721,
0.29095149
],
[
1.04665803,
1.47831959,
-0.07897084
],
[
0.38310689,
0.3000022,
1.04365405
],
[
-0.80503868,
-1.3489867,
1.43177275
],
[
0.20968132,
-0.12127059,
-0.65771808
],
[
-0.98153364,
-0.82160016,
0.28544134
],
[
-0.53536582,
-0.39815657,
0.28569301
],
[
0.22411203,
1.12611022,
0.31318008
],
[
-0.32267932,
0.37833091,
0.97280962
],
[
-0.13716872,
0.66104584,
0.45665096
],
[
0.25578632,
0.90269485,
1.10087887
],
[
1.22317699,
-0.64772345,
-0.25514199
],
[
0.21425196,
-1.5102409,
-0.91192489
],
[
0.77310478,
1.8015799,
-0.44776825
],
[
-0.51514587,
-0.12467614,
-0.92565053
],
[
0.15022381,
-0.01665415,
-0.47464588
],
[
1.08676868,
0.87438105,
-0.83316483
],
[
-0.45997071,
-0.00860872,
0.8426678
],
[
0.9204251,
-0.72476449,
0.02318777
],
[
1.03499758,
-0.28701383,
-0.23165776
],
[
0.02883362,
0.7558885,
-0.00157433
],
[
-0.65965497,
-0.98085312,
-0.27332563
],
[
0.05492575,
-0.2648823,
0.02056626
],
[
-0.03331401,
-0.61455774,
-0.32897844
],
[
0.10313514,
-0.15080247,
-0.50071724
],
[
0.87753101,
-0.05376486,
0.24263578
],
[
0.45135613,
-0.57507528,
0.36352232
],
[
-1.50269885,
2.08020567,
0.00175895
],
[
-0.84254325,
-0.35003336,
-0.28094211
],
[
0.44602399,
0.134973,
0.03883252
],
[
0.63909575,
-0.38970515,
1.90992137
],
[
0.139177,
0.13246145,
-0.49157712
],
[
0.00949243,
0.03991494,
-0.34190252
],
[
0.35290106,
-0.04502188,
0.30905861
],
[
0.62393554,
0.17866178,
0.28002849
],
[
-0.69373103,
-0.24897611,
0.85080585
],
[
-0.13415177,
0.73628037,
0.32750455
],
[
-0.75866099,
-0.55796769,
-0.24421689
],
[
-0.34050086,
1.07522443,
0.17903252
],
[
-0.57227619,
-0.10249803,
-0.42763948
],
[
0.21463951,
0.49984832,
-0.28349799
],
[
-0.38026504,
-0.48485625,
-0.43149117
],
[
-0.30330936,
0.28638967,
0.24038107
],
[
0.58051604,
-0.07652419,
-1.13102154
],
[
-0.48822152,
0.3461443,
-0.2590803
],
[
0.48598281,
0.30372046,
-0.94433928
],
[
-0.89866655,
0.13806974,
0.22024323
],
[
-0.20734755,
0.80317612,
0.42643557
],
[
0.29570148,
-0.34779963,
0.02457778
],
[
0.14673601,
0.23093026,
0.57298959
],
[
0.01540393,
-0.07064191,
-0.18968283
],
[
0.19072378,
-0.29294606,
-0.6636162
],
[
-0.10144327,
0.60637384,
-0.5640805
],
[
-0.27671512,
0.02735765,
-0.57115539
],
[
0.53468214,
0.11236115,
-0.70282464
],
[
0.12753672,
-0.22200354,
-0.34308507
],
[
0.08971772,
0.18286526,
0.51359512
],
[
-0.1816535,
0.34286286,
-0.04940784
],
[
-0.72962125,
0.15705068,
0.35618873
],
[
0.41165185,
-0.33904421,
0.90119982
],
[
0.03758188,
-0.20992925,
-0.18399867
],
[
-0.0395745,
0.21155417,
0.86814234
],
[
0.45988202,
0.36402808,
-0.39832016
],
[
-0.06573236,
0.32073238,
-0.14755967
],
[
0.7411692,
-0.31988182,
-0.05722154
],
[
0.33199455,
-0.2611316,
-0.1236151
],
[
-0.48463367,
0.01892513,
0.25707303
],
[
0.68198285,
-1.04549792,
0.20424515
],
[
-0.22861558,
0.83030793,
0.14226705
],
[
-0.15412932,
-0.52027757,
0.24180217
],
[
0.56020939,
-1.4338075,
0.45215606
],
[
0.38567878,
0.37406936,
-0.27970471
],
[
-0.273634,
-0.06954468,
-0.82907428
],
[
-0.1177671,
-0.65988354,
-0.15902546
],
[
0.26431245,
0.06064573,
0.02443968
],
[
-1.16364437,
-0.42873093,
-0.16710265
],
[
-0.73235275,
-0.05600332,
-0.55075668
],
[
0.10520627,
-0.56435124,
-0.4736657
],
[
-0.33996877,
-0.11593774,
-0.01669844
],
[
-1.0881165,
0.32621171,
0.18431958
],
[
-0.10497253,
-0.24262543,
0.65506823
],
[
0.52491416,
0.13762565,
0.65027307
],
[
0.23008194,
0.3230199,
-0.31270736
],
[
0.11541033,
-0.85818296,
0.55032801
],
[
-0.04349951,
-0.42968911,
-0.42660983
],
[
-0.0048012,
0.03198335,
-1.23586073
],
[
0.36707635,
0.16762652,
-0.69344641
],
[
-0.75546371,
-0.18442909,
0.36126346
],
[
-0.53446571,
0.06325542,
-0.16127393
],
[
0.79500916,
0.2331227,
0.50705813
],
[
-0.62902328,
-1.16852869,
0.80016383
],
[
0.5541097,
0.05075229,
-0.63927596
],
[
0.20739221,
-0.82298313,
-0.90490531
],
[
-0.19804246,
0.87560701,
-0.04340096
],
[
0.29301962,
0.78564581,
0.14420283
]
] |
[
[
0.030440271264005704,
-0.003884136729502825,
-0.002081022202368165
],
[
-0.003884136729502825,
0.02404227907829923,
0.009315163282402578
],
[
-0.002081022202368165,
0.009315163282402578,
0.02877998817444734
]
] | true
| null | null | null | null | null | 2.566196
| 0.904416
| null |
CO_5473046487573969333153524
|
54730464875739693331535240054798960126747252506853007699895994186904207146341786441414434641374408301671110986263566399337980984054350127149105599348474
|
8498035179165540564953758967230016597481118826584783533482228942093749747112532121512980736306131456010222353427884930056715228494823106998706424173188212
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03684087,
1.51152924,
8.58907867
],
[
1.05281724,
10.29114185,
6.44422458
],
[
1.75649713,
5.6452993,
4.1096695
],
[
2.18513224,
7.0279234,
0.88823545
],
[
10.86184295,
5.26820402,
10.26455071
],
[
9.14398819,
8.65707864,
4.90350747
],
[
7.61170435,
0.52973209,
7.9163766
],
[
5.86681514,
2.59385463,
6.1965479
],
[
9.67981025,
2.30704387,
0.12998734
],
[
9.83310214,
0.87237589,
5.42827642
],
[
1.45340388,
9.86935704,
9.75043392
],
[
5.8864565,
6.59136645,
4.35735252
],
[
4.42881956,
10.72410892,
5.93121174
],
[
6.23684655,
2.64752623,
10.15919415
],
[
5.19179606,
6.25854275,
9.60374387
],
[
10.94705964,
6.0140848,
7.24229799
],
[
7.33962971,
4.87663842,
1.25536378
],
[
3.90579343,
0.95782212,
3.02398841
],
[
8.25741739,
7.92758447,
8.04890845
],
[
10.0803705,
6.14270557,
2.18550339
],
[
2.31921804,
2.17420352,
5.94653949
],
[
4.31765366,
9.55616101,
0.20594031
],
[
0.68993772,
2.83971835,
3.13250126
],
[
9.39732092,
10.42071498,
11.01322127
],
[
2.95619917,
7.56291976,
6.86412618
],
[
2.87717374,
1.21777426,
11.21194183
],
[
2.8159928,
4.12466371,
8.64306886
],
[
3.73485804,
4.14892605,
0.80704721
],
[
7.35957244,
8.02714857,
0.24519732
],
[
7.47177782,
10.95446713,
2.25093574
],
[
3.31752507,
8.51000736,
3.66514255
],
[
8.6332092,
3.88141677,
4.83083339
],
[
0.95971824,
5.30862843,
8.81605388
],
[
7.56332841,
7.4542237,
5.2531901
],
[
5.95728523,
0.43271657,
6.63068645
],
[
10.5222648,
10.23884532,
5.46728169
],
[
3.63822999,
8.35325713,
1.60612601
],
[
0.18440839,
4.81988847,
3.04624066
],
[
10.38235017,
2.51470287,
4.32610143
],
[
3.69073068,
5.95455435,
8.07129281
],
[
9.97408753,
7.76034908,
6.80843068
],
[
7.91434635,
9.77158698,
7.53804539
],
[
1.28524593,
6.40430525,
6.14607826
],
[
8.5232763,
8.64321716,
10.0099544
],
[
9.50590357,
1.14639004,
7.50694656
],
[
1.77890653,
8.77225271,
7.95628438
],
[
3.46376839,
5.9027016,
11.18266967
],
[
2.77272037,
0.14602228,
6.59326573
],
[
9.67062822,
4.58695891,
0.54236782
],
[
1.74651886,
3.81163942,
4.89979614
],
[
2.62016887,
3.31118177,
10.45419482
],
[
4.71472463,
1.66637067,
10.78544076
],
[
8.77794218,
0.67849691,
1.1621627
],
[
5.63201007,
3.75722506,
1.15191886
],
[
8.63447086,
9.40908768,
1.25304077
],
[
11.18023279,
9.77030448,
11.07504584
],
[
2.79784547,
5.15518994,
2.3336835
],
[
2.22743406,
8.2680691,
10.68032915
],
[
6.67137755,
4.26774461,
5.30278
],
[
10.16150969,
7.54861382,
3.61783148
],
[
8.35769888,
10.40191234,
3.9642938
],
[
1.24179177,
0.85878938,
10.10733438
],
[
3.31409187,
10.63438352,
10.05391351
],
[
9.68697801,
6.16622787,
8.9746378
],
[
9.86614194,
4.73346394,
6.18960697
],
[
8.33324189,
6.80193794,
1.45420375
],
[
6.15694681,
9.77922809,
1.06796507
],
[
6.24886029,
5.86189913,
2.65939314
],
[
5.27205619,
8.37541727,
3.81655905
],
[
2.11784354,
8.89036101,
5.3442371
],
[
9.90294644,
0.86139167,
10.0544699
],
[
6.69641846,
6.12662576,
11.02441634
],
[
4.39184851,
8.91601009,
6.765197
],
[
0.32960417,
10.79020325,
8.26494305
],
[
5.04234138,
4.2753524,
9.68144058
],
[
1.9308178,
1.41837846,
3.93835966
],
[
1.58169032,
2.77954201,
7.82856114
],
[
0.27672361,
6.36935165,
0.6378756
],
[
3.33926421,
11.19880691,
1.36445671
],
[
5.93029778,
0.80719415,
2.66712023
],
[
4.52266574,
1.67109316,
4.9158543
],
[
6.57584179,
6.9151538,
8.22797642
],
[
7.04794294,
0.56670868,
9.72938486
],
[
3.66392032,
6.57419538,
4.88307825
],
[
0.40814617,
1.1875435,
6.18455217
],
[
1.67979664,
7.43304651,
3.01056436
],
[
8.69811144,
4.76885576,
3.11435121
],
[
10.71392999,
3.24386803,
9.88080442
],
[
3.06349421,
2.41453673,
1.65024418
],
[
7.79991006,
3.09280467,
0.00109489
],
[
11.11360234,
2.22253539,
1.499173
],
[
3.88785411,
10.54506462,
3.96940252
],
[
7.973484,
1.98236771,
5.53285248
],
[
5.35462165,
8.16553224,
10.60365494
],
[
6.68931279,
2.45267494,
8.0762888
],
[
3.92618606,
3.03180512,
7.06010272
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3762"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231027420664282539016958
|
12310274206642825390169587803666237121682862626577699565220350416887772260777941683626249358643406819923740346047004557252879379759510134166892180402623922
| 2025-04-16T21:14:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.230665
|
[
[
-0.72144418,
-0.24766068,
0.90565416
],
[
-0.31242171,
-0.67747581,
0.5031353
],
[
0.46479512,
-1.11351702,
0.24581299
],
[
-0.69952348,
-1.01789583,
0.28586485
],
[
-0.35939269,
-1.19671391,
-0.09094456
],
[
0.890652,
0.57291864,
-0.15682611
],
[
-0.58959207,
-0.06025227,
-0.12756664
],
[
0.58544675,
-0.04391059,
0.51970569
],
[
-0.46475187,
0.24004655,
-0.80108825
],
[
0.50926502,
0.38075819,
-0.91226451
],
[
1.84625714,
1.19688298,
-0.09740677
],
[
-0.26188494,
0.4864016,
-0.10372743
],
[
-0.43448814,
-0.86671664,
1.18208067
],
[
0.72079933,
-0.0663847,
0.11416954
],
[
0.22010844,
0.51487116,
-0.59777399
],
[
0.88022048,
-0.14724267,
0.043816
],
[
-0.77868379,
-0.76644041,
-0.19491491
],
[
-0.61412544,
-0.73554386,
-0.67293785
],
[
-1.18165928,
-0.10210069,
0.34061566
],
[
0.87497046,
0.31413309,
-0.18586006
],
[
-1.25278759,
-0.14249004,
-0.39153073
],
[
0.41045762,
1.31744971,
-0.6151765
],
[
-0.08928355,
0.36546686,
1.66938525
],
[
-0.9794556,
0.66045617,
-0.14313985
],
[
0.61495191,
1.15744757,
-0.94734704
],
[
-0.06392029,
-1.69849303,
-0.63083126
],
[
-0.00129392,
-0.31356971,
-0.10659583
],
[
0.49097618,
0.15430585,
0.5692993
],
[
-0.76906471,
0.76207309,
0.05269396
],
[
-0.67069965,
0.56100934,
-0.04559739
],
[
0.85203631,
-0.07593496,
1.66075512
],
[
0.39038504,
0.10711675,
-0.5886499
],
[
0.97271847,
-0.1617847,
1.09340333
],
[
-1.10618744,
-0.73162063,
-0.08970941
],
[
1.40334404,
0.59254579,
0.39907591
],
[
-0.34249896,
0.30227796,
-0.21058481
],
[
-0.32059511,
-0.36764197,
-0.15676111
],
[
0.62993379,
-0.29427304,
0.55103193
],
[
0.20059531,
0.21510029,
-0.9561308
],
[
-0.33563178,
-0.15775692,
0.87117295
],
[
-0.99014631,
1.2277114,
-0.1245798
],
[
-0.19213243,
0.45258923,
0.44113429
],
[
-0.93935118,
-0.16741035,
0.32459601
],
[
-0.09438503,
0.40582439,
-0.77034205
],
[
-0.6981169,
-0.25681252,
0.84075186
],
[
0.21847224,
-0.37435965,
0.65899999
],
[
-0.07277998,
0.09768795,
-0.45194391
],
[
1.08300613,
0.60542392,
-0.25053461
],
[
0.06847266,
0.56727129,
0.07744872
],
[
-0.65470857,
0.30458648,
0.34821834
],
[
-0.1601257,
0.1741462,
-0.80158979
],
[
-0.28451173,
0.39724447,
0.15345354
],
[
0.35843831,
0.38316897,
-0.9050287
],
[
-0.75725101,
0.1164494,
-0.15781768
],
[
0.46647253,
0.34632816,
0.20724643
],
[
-0.0408977,
-0.81332517,
0.03338315
],
[
0.07456665,
0.02883909,
-0.22814102
],
[
-0.01173744,
0.13329399,
0.21421611
],
[
-0.22685884,
0.24382973,
0.39634338
],
[
-0.64922544,
-0.02808278,
-0.07897728
],
[
-0.47714215,
-0.49310702,
-0.1820942
],
[
-0.82666029,
0.74633257,
-0.88899664
],
[
-0.5440518,
-0.79709349,
0.25230447
],
[
0.59430589,
-0.17082276,
0.74298256
],
[
-0.28339261,
-0.61332346,
-0.20764789
],
[
-0.3628553,
-0.99193791,
0.34196957
],
[
0.55772831,
-0.71020802,
-0.72173004
],
[
0.55103459,
0.22926997,
-0.05817022
],
[
-0.33401842,
-0.40400321,
0.00927569
],
[
-0.40394351,
-0.5667323,
0.30178703
],
[
0.3177717,
-0.14719589,
0.00924726
],
[
0.05882731,
0.31149282,
0.11774874
],
[
-0.01972363,
0.1569494,
-0.02032603
],
[
-0.15204255,
0.03926369,
0.42639039
],
[
-0.09815305,
-0.32795593,
-0.26108175
],
[
0.62694232,
-0.29049605,
-0.66020043
],
[
0.79567304,
0.42008416,
-0.30924636
],
[
0.28851361,
0.28411821,
-0.21476794
],
[
0.03313091,
0.00001214,
0.54309171
],
[
-0.02058685,
-0.27154955,
0.07003589
],
[
-0.11856961,
-0.43846555,
-0.3486938
],
[
0.46261463,
0.52709628,
0.29946942
],
[
0.51615192,
-0.40585302,
-0.19968114
],
[
0.89148223,
0.50958164,
-0.50410484
],
[
0.42830418,
-0.01840752,
-0.29577298
],
[
-0.33928666,
0.56435457,
-0.51744647
],
[
0.3592069,
-0.31885052,
-0.16218724
],
[
-0.48064003,
1.0540608,
1.09070729
],
[
0.15136229,
-0.42590278,
1.01972097
],
[
0.29452275,
-0.71091007,
-0.14123192
],
[
-0.05197363,
-0.36830046,
-0.18293108
],
[
-0.03851109,
1.6687292,
-1.99736675
],
[
0.14615864,
-1.07035421,
0.17729161
],
[
0.9322148,
0.18164337,
0.38075513
],
[
-0.83939674,
-0.21377012,
-0.55794606
],
[
0.26721178,
0.23923251,
0.46212685
]
] |
[
[
0.016689647441396494,
-0.0052429276029540735,
0.0021509300380873468
],
[
-0.0052429276029540735,
0.015590945489846958,
0.0075372850179090565
],
[
0.0021509300380873468,
0.0075372850179090565,
0.025419293310911358
]
] | true
| null | null | null | null | null | 2.603001
| 0.928849
| null |
CO_1020377511993579059432432
|
10203775119935790594324327625152246526062224412596900270645508671938631601771999827857893598409495566737907582203404300882946444602546797440598356382990751
|
6820199233547523082270456290553803266926836674655940766489333510420768774247548129382182546715020982947601749522984608777186678142498781978591469582425181
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.36064692,
1.59879227,
9.11685505
],
[
1.15569942,
10.43870415,
6.38040465
],
[
1.76944704,
5.72904122,
4.07020312
],
[
2.24030126,
7.07835871,
0.99056589
],
[
10.81553613,
5.38655671,
10.27110678
],
[
9.24151671,
8.57408435,
4.94095424
],
[
7.51779676,
0.14169371,
7.7508377
],
[
5.78926606,
2.69586194,
6.18818205
],
[
9.66769738,
2.49964669,
0.32059356
],
[
9.86651355,
0.55611566,
5.33629973
],
[
1.3413314,
9.88558549,
9.68207673
],
[
5.97627072,
6.48903783,
4.57522364
],
[
4.502071,
10.16526929,
5.9364265
],
[
6.22747905,
2.90752311,
9.98459931
],
[
5.19685391,
6.42455138,
9.47345313
],
[
10.81198647,
5.85552263,
7.08383065
],
[
7.31588728,
5.0866491,
1.22983377
],
[
4.07364481,
1.03684801,
3.05336639
],
[
8.35343817,
7.76636711,
8.11918747
],
[
10.0369935,
6.11381408,
2.22894826
],
[
2.51976356,
2.11361648,
5.87694274
],
[
4.16149744,
9.53868007,
0.20926859
],
[
0.51226067,
2.78077195,
3.3220868
],
[
9.16695376,
10.59408124,
10.84360192
],
[
2.68161662,
7.44825439,
6.90704921
],
[
3.2557005,
1.27297783,
11.16258645
],
[
2.84358468,
4.16701255,
8.61134022
],
[
3.7274885,
4.26681355,
0.7390281
],
[
7.17470442,
8.14399567,
0.23818104
],
[
7.52041377,
10.90084493,
2.33186205
],
[
3.39976073,
8.50828289,
3.66441361
],
[
8.46661937,
3.87094611,
4.82705192
],
[
0.81064491,
5.37286744,
8.58954194
],
[
7.72998147,
7.35892337,
4.94658628
],
[
5.73164815,
0.2087642,
6.62617003
],
[
10.71445557,
9.97071234,
5.54484527
],
[
3.79034791,
8.24220758,
1.72706964
],
[
0.01971988,
4.87212552,
3.16690242
],
[
10.06795354,
2.40437276,
4.37149101
],
[
3.59462992,
6.01989187,
8.00998396
],
[
9.90493886,
7.51248116,
6.65502153
],
[
8.06355166,
9.50597755,
7.11388285
],
[
1.14044044,
6.33661571,
5.94253664
],
[
8.37891595,
8.52026876,
10.020278
],
[
9.22715299,
0.90620378,
7.08213077
],
[
1.42429169,
8.80620386,
7.85113991
],
[
3.44830378,
6.03322823,
11.05597673
],
[
2.89276852,
0.12441207,
6.48650273
],
[
9.62835506,
4.69212909,
0.5494702
],
[
1.95112092,
3.7704428,
4.70518572
],
[
2.74232058,
3.27650597,
10.49649166
],
[
5.11851108,
1.4571824,
10.48085779
],
[
8.71759963,
0.76392184,
1.27554715
],
[
5.66193493,
3.97896171,
0.91742015
],
[
8.45852826,
9.53485159,
1.0749281
],
[
10.93526161,
9.88052821,
10.51118076
],
[
2.69477895,
5.23329247,
2.16638681
],
[
2.22623902,
8.56911102,
10.97623131
],
[
6.47782395,
4.55028594,
5.37436985
],
[
10.26028185,
7.56352895,
3.59709636
],
[
8.64028337,
10.58184533,
4.07700323
],
[
1.3888532,
0.69205113,
10.55905469
],
[
3.4254813,
10.74105045,
10.04297222
],
[
9.61386853,
6.18347462,
8.83202866
],
[
9.64843374,
4.64756045,
6.17418756
],
[
8.40090299,
6.98731443,
1.32447925
],
[
6.00076091,
9.73619675,
1.25402202
],
[
5.99951602,
5.99390245,
2.72695907
],
[
5.25113764,
8.47272622,
4.58873119
],
[
2.37388675,
9.06087551,
5.3831583
],
[
9.91917217,
1.11136235,
10.21122512
],
[
6.65645256,
6.15066447,
10.93912884
],
[
4.25358709,
8.63594427,
7.20213711
],
[
0.57028984,
11.15830139,
8.18945345
],
[
4.92146878,
4.36318735,
9.52322895
],
[
1.97358833,
1.45888625,
3.84062948
],
[
1.51242065,
2.68236075,
7.86236297
],
[
0.23480744,
6.41709212,
0.5815351
],
[
3.56696009,
11.21837271,
1.3145446
],
[
6.02349467,
0.83366146,
2.76218582
],
[
4.39496153,
2.08065587,
4.87654643
],
[
6.64638343,
6.72756861,
8.11049589
],
[
7.58916965,
11.17767424,
9.65646345
],
[
3.49620942,
6.55156981,
4.92816545
],
[
0.44522553,
1.00666767,
5.85719465
],
[
1.72416917,
7.45981427,
3.01532266
],
[
8.49412287,
4.83925475,
3.03213798
],
[
10.92905608,
3.36172686,
9.93789754
],
[
3.416032,
2.42459839,
1.53618574
],
[
7.77884843,
3.3188146,
11.20925231
],
[
11.23995664,
2.51053723,
1.52326291
],
[
3.88168925,
10.47895442,
4.06213036
],
[
7.48138947,
2.24683388,
5.24335231
],
[
5.1917973,
8.22254979,
10.38063488
],
[
6.82636796,
2.33876129,
8.11660999
],
[
3.87199183,
3.22756639,
7.08524775
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4718"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231281060126452446267919
|
12312810601264524462679190365931135877346772953658643139168612501830314445703298851579616389562015880668582560152800124668887753113583257282099485424761261
| 2025-04-16T20:48:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.970744
|
[
[
0.42320145,
0.6791952,
-1.1527402
],
[
1.35153143,
0.02896986,
-0.13368567
],
[
0.8627932,
0.45654334,
0.61756794
],
[
-0.0813004,
0.18918121,
1.34868027
],
[
0.91044368,
-0.03529156,
0.74383279
],
[
0.51155311,
-0.40244475,
-0.7777689
],
[
-0.10898317,
-0.23914338,
-1.38098165
],
[
-0.12754051,
0.97252648,
0.87537852
],
[
-0.1293273,
-0.84110233,
-1.38333799
],
[
0.44438082,
0.91382285,
0.83282019
],
[
0.20403997,
-0.63178967,
-0.52645163
],
[
-0.20754469,
0.324376,
1.28782309
],
[
0.18045562,
0.71130422,
1.19671152
],
[
-0.40105643,
-0.40011439,
0.12619378
],
[
0.33780806,
1.06744347,
-0.67974683
],
[
0.3932516,
-1.00802547,
-0.60626643
],
[
-0.39927239,
-0.13712982,
-0.40300447
],
[
-0.18325666,
-0.33008418,
-0.91167241
],
[
-0.59942849,
-0.65610888,
0.58992951
],
[
0.22730463,
1.25655374,
-0.06723157
],
[
-0.12719474,
-0.35963696,
1.3854915
],
[
0.41796962,
-1.67585817,
0.2468891
],
[
1.06733442,
-0.27603595,
0.25118117
],
[
1.11132267,
-1.90365694,
-0.05097499
],
[
0.14316784,
-0.36712376,
0.02116334
],
[
0.47030021,
1.39380703,
-0.01966444
],
[
-0.4793866,
0.19494668,
0.4183382
],
[
-0.91009898,
-0.16197917,
-0.40909158
],
[
-0.45517114,
-1.1411678,
-0.83647433
],
[
-0.07615553,
-0.10338687,
-1.16684886
],
[
0.31495281,
-0.47316438,
1.02482889
],
[
0.05898778,
1.22734089,
-0.31161721
],
[
-1.31485248,
-0.35716225,
0.5616872
],
[
0.27454756,
0.01102789,
0.02922533
],
[
-0.3589702,
-0.73069498,
0.12112847
],
[
-1.37441531,
0.04418567,
-0.71108455
],
[
0.12428916,
0.40746078,
-0.85364152
],
[
0.06966374,
0.00029474,
0.19989802
],
[
-0.14101645,
-0.41563727,
-0.30231884
],
[
0.39284668,
-0.46641281,
0.31310764
],
[
-0.82910326,
1.00701578,
-0.38668969
],
[
0.55459235,
-0.1501196,
0.28785184
],
[
-0.66640106,
-0.38606868,
-0.2494021
],
[
0.29364966,
-0.0328323,
-0.46082008
],
[
-1.06277411,
-0.05663699,
-0.06995745
],
[
-0.20170037,
0.57144682,
-0.0607865
],
[
-0.06290855,
-1.08894038,
0.13591918
],
[
1.09141838,
-0.26039353,
-0.50163646
],
[
0.2569394,
-0.70019854,
-0.63563335
],
[
-0.37304886,
1.57970758,
-0.63579195
],
[
-0.08073947,
0.40408623,
-0.15393197
],
[
0.30778804,
0.21241067,
0.06762803
],
[
-0.61686402,
-0.61308604,
0.38626355
],
[
1.16678448,
0.0606697,
-0.11477674
],
[
0.17658131,
0.80853714,
0.21315129
],
[
-0.4776305,
0.91465902,
0.47084272
],
[
0.12363285,
-0.75432292,
-0.61725773
],
[
-0.9977402,
0.00312427,
-0.33914236
],
[
0.18923228,
-0.77288964,
0.12880579
],
[
-1.01272685,
-0.09772379,
0.82381355
],
[
0.28194129,
0.1708144,
0.22216808
],
[
-0.28253384,
-0.7531276,
-0.22611464
],
[
-0.08517787,
0.43488323,
-0.17794894
],
[
0.28462364,
-0.11756033,
0.38843258
],
[
-0.41958684,
-0.19874906,
0.03192085
],
[
-0.26936992,
0.0888803,
0.54703037
],
[
-0.83269739,
0.67548651,
0.9762638
],
[
-0.17973942,
-0.12877693,
-1.02190809
],
[
-0.48947284,
0.56306749,
-0.49729145
],
[
-0.07688815,
-0.53621831,
-0.31405674
],
[
-0.30178629,
0.90383665,
0.40495201
],
[
0.12642546,
0.62505388,
0.0194101
],
[
-0.15920921,
-0.41612504,
0.59968034
],
[
0.07947112,
0.08871016,
1.71292195
],
[
0.32967622,
-0.15852509,
-0.20846641
],
[
-0.21463031,
-0.16154228,
0.46581842
],
[
-0.26632657,
-0.46414179,
-0.05946937
],
[
-0.03139145,
-0.59191521,
-0.48114727
],
[
0.11337808,
0.31742913,
0.29061181
],
[
1.26695167,
-0.10508092,
0.12511267
],
[
-0.16231822,
-0.52833129,
-1.20212599
],
[
0.20472247,
0.54220053,
0.0812723
],
[
0.34333889,
0.09733421,
0.53229096
],
[
-0.21157267,
-0.28851405,
0.037868
],
[
-0.70911868,
0.37312668,
-0.80815541
],
[
-0.58408348,
0.65948812,
-0.30957862
],
[
0.6670901,
-0.7966145,
0.80311174
],
[
-0.22135869,
1.12633112,
0.58790684
],
[
0.27740806,
0.00762309,
0.33439462
],
[
-1.12318526,
0.47409899,
-0.22134539
],
[
0.500294,
-0.04756578,
0.90714521
],
[
0.10650366,
0.51124244,
-0.77204603
],
[
0.3295711,
0.58900522,
-0.23945553
],
[
0.09791547,
-0.83385316,
-0.08157977
],
[
0.04053323,
0.9897931,
0.14926227
],
[
0.96204577,
-0.45862661,
-0.48664216
]
] |
[
[
0.028238281237314134,
0.0002950114886609635,
0.0009279720916521815
],
[
0.0002950114886609635,
0.025133213477983116,
0.00975848601023351
],
[
0.0009279720916521815,
0.00975848601023351,
0.027037927053491555
]
] | true
| null | null | null | null | null | 2.204891
| 0.989538
| null |
CO_1028656261106623832365816
|
10286562611066238323658162851764704840365537677323509074161554234649614434950955324220519278234720292048106611147996085520409935639215748485218786260813197
|
4685716638181697556347223544063355593200639823411763601969455991254600766121979404777256783716605790628997797392687023419714270657316745052417343778291859
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30492402,
1.47323502,
8.68843204
],
[
1.07003272,
10.30347701,
6.48180413
],
[
1.94763901,
5.60227068,
4.0684825
],
[
2.27337494,
7.08957564,
0.92689301
],
[
10.80419457,
5.29337749,
10.12204036
],
[
9.27880849,
8.52956771,
4.82123295
],
[
7.57031059,
0.28280633,
7.91848141
],
[
5.85890847,
2.37996653,
6.1322987
],
[
9.72997603,
2.54339451,
0.20789874
],
[
9.74375583,
0.51962227,
5.37995826
],
[
1.29612331,
9.99399695,
9.79880238
],
[
6.01323882,
6.46216288,
4.51621232
],
[
4.39956473,
10.40039373,
5.87845398
],
[
6.18154497,
2.84393329,
10.08177933
],
[
5.22391568,
6.42971981,
9.66694634
],
[
11.00170433,
6.05544185,
7.08408024
],
[
7.34941663,
4.96668479,
1.28928978
],
[
3.81799632,
1.03995933,
3.03421661
],
[
8.29737559,
7.95076587,
8.14397007
],
[
10.18272801,
6.01142224,
2.12229537
],
[
2.35954048,
2.11659015,
5.96115597
],
[
4.23256873,
9.70550817,
0.21363738
],
[
0.42259135,
2.77207821,
3.29290958
],
[
9.06959168,
10.67999787,
10.93271496
],
[
2.94137604,
7.62316555,
6.92394463
],
[
3.00048854,
1.18626473,
11.08779555
],
[
2.89046749,
4.18606296,
8.59949608
],
[
3.74379943,
4.21547504,
0.75032524
],
[
7.26498168,
8.21872879,
0.38448543
],
[
7.45131915,
11.03193135,
2.36445581
],
[
3.52031214,
8.46671023,
3.6516946
],
[
8.59807672,
3.75715788,
4.88588707
],
[
1.03124736,
5.44880296,
8.67789986
],
[
7.75012178,
7.31315958,
5.04177807
],
[
5.91217537,
0.34761839,
6.49632069
],
[
10.7320106,
10.02233952,
5.44795121
],
[
3.8915063,
8.23758796,
1.75052646
],
[
0.21582398,
4.8286035,
3.12841095
],
[
10.10578744,
2.28105739,
4.33567161
],
[
3.6259346,
6.19586541,
8.184353
],
[
9.96142642,
7.66741663,
6.67192341
],
[
7.86453314,
9.69519057,
7.25465978
],
[
1.38195237,
6.43485391,
6.01070939
],
[
8.25127168,
8.69840137,
10.05498755
],
[
9.50017252,
0.89481033,
7.36654272
],
[
1.70780703,
8.71842193,
8.06530831
],
[
3.54819938,
6.13915489,
11.0686153
],
[
2.80366013,
0.12849648,
6.66996215
],
[
9.68047575,
4.71763417,
0.49986297
],
[
1.77309481,
3.62789506,
4.83239607
],
[
2.71458154,
3.28416872,
10.45341671
],
[
4.89339426,
1.51836878,
10.54982303
],
[
8.74073344,
0.83042789,
1.16465611
],
[
5.5951129,
3.83723741,
0.95624063
],
[
8.57759617,
9.51838477,
1.26011245
],
[
10.87277959,
9.63248207,
10.54979607
],
[
2.90824231,
5.25890054,
2.26086836
],
[
2.3758752,
8.71373829,
11.1307486
],
[
6.66160422,
4.36622549,
5.34483541
],
[
10.29248938,
7.60106602,
3.39653011
],
[
8.49257673,
10.50310789,
4.10376329
],
[
1.25312189,
0.85943539,
10.1364852
],
[
3.33551492,
10.7203125,
10.06761365
],
[
9.72208013,
6.26926731,
8.80230876
],
[
9.9498722,
4.73050035,
6.02691665
],
[
8.46932067,
6.79509285,
1.27845454
],
[
6.22090168,
9.87129893,
1.04889948
],
[
6.26104964,
5.88678959,
2.75691588
],
[
5.42080855,
8.38605742,
4.33428544
],
[
2.42801141,
9.08950631,
5.46250991
],
[
9.99775621,
0.94485228,
10.17369972
],
[
6.61986967,
6.0413923,
11.07263843
],
[
4.54809832,
8.8213654,
6.96076646
],
[
0.25297721,
10.81624615,
8.165439
],
[
4.93038751,
4.33433053,
9.58542218
],
[
1.86534784,
1.41301562,
3.69353894
],
[
1.46166992,
2.78126614,
7.84003933
],
[
0.31288108,
6.44016837,
0.54786265
],
[
3.34494655,
11.19125951,
1.32114712
],
[
5.7941747,
0.77286108,
2.73978729
],
[
4.27228957,
1.92059401,
5.00062234
],
[
6.72081201,
6.80000783,
8.28834356
],
[
7.48183733,
11.25544515,
9.76983011
],
[
3.7819432,
6.53584099,
4.81574174
],
[
0.47461144,
0.95799411,
6.10287857
],
[
1.84177421,
7.3483299,
3.05450636
],
[
8.64095612,
4.64686164,
2.99057042
],
[
10.67852911,
3.27964675,
9.72724255
],
[
3.20471786,
2.39705897,
1.52420338
],
[
7.83401484,
3.12263266,
11.2348657
],
[
11.23194211,
2.46067032,
1.431926
],
[
3.79833162,
10.50383978,
3.96398745
],
[
7.79685324,
1.89767841,
5.46725846
],
[
5.37760987,
8.34716862,
10.50633647
],
[
6.59380626,
2.15153422,
8.15001563
],
[
3.81829848,
3.25325105,
7.1090704
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4077"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231349886789657718609526
|
12313498867896577186095261361111556912810933449770345510184691589759827258338393481376667221320155480790073705445860573210731752857201013292861238385776196
| 2025-04-16T18:44:52
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.284345
|
[
[
0.6689286,
-0.11820276,
-0.65279434
],
[
0.74393303,
-0.04766841,
0.76696988
],
[
0.09442238,
-0.80417453,
1.13200707
],
[
0.11327971,
-0.01087494,
0.29885536
],
[
0.05410379,
0.73549233,
-0.04551661
],
[
-0.29995666,
-0.92463155,
0.03761337
],
[
-1.1044094,
0.0895236,
-0.24421745
],
[
-0.66710042,
-0.20397452,
-0.06543939
],
[
0.8954347,
0.24034862,
-0.48219766
],
[
0.27582083,
-0.16747802,
-0.9731377
],
[
0.23227054,
0.4280619,
0.01995046
],
[
-0.27753146,
-0.02359801,
0.4234674
],
[
0.5544518,
-0.06048148,
-0.54936332
],
[
0.15987538,
0.27194086,
-0.0932473
],
[
0.00229442,
0.29130196,
-0.3665462
],
[
1.14928805,
2.05141631,
0.62505192
],
[
1.0013036,
-0.54117308,
1.02727026
],
[
0.02169776,
-0.74477412,
1.10740594
],
[
0.13559097,
-0.28425738,
0.16587844
],
[
-0.95044519,
0.85708718,
0.95690602
],
[
-0.02023109,
0.33053242,
-0.17013169
],
[
-1.17905606,
-0.38227605,
-1.13316691
],
[
0.18993483,
-0.8511168,
0.95472243
],
[
0.00600863,
0.21412085,
-0.28174265
],
[
0.42063471,
-0.58928037,
0.6446126
],
[
-0.01957163,
-1.37707797,
0.41791484
],
[
-0.84935792,
1.66246424,
-0.0311919
],
[
0.92190519,
1.95458235,
0.54443449
],
[
0.22844829,
-0.52247492,
-0.79903464
],
[
1.06067711,
-0.11846266,
0.43456672
],
[
0.50086339,
0.06399752,
0.10006979
],
[
0.33545199,
1.02211174,
-0.35787668
],
[
-0.13503649,
-0.03780796,
-0.43763023
],
[
1.22440757,
1.14444164,
0.0904564
],
[
0.32940511,
-1.19798266,
0.3289082
],
[
-0.16822655,
-0.52137587,
-0.01668422
],
[
-0.63561094,
-0.61790172,
0.09503547
],
[
-0.6007474,
-0.04248981,
-0.05089074
],
[
1.10099469,
-0.22896941,
-0.64747483
],
[
-0.01660503,
-0.4293053,
-0.43569231
],
[
-0.62723289,
-1.15063258,
0.65265976
],
[
0.15842595,
-0.41466722,
-0.70772988
],
[
-1.34718748,
0.11131887,
0.48150515
],
[
-0.25274729,
-0.36704054,
-0.53824627
],
[
0.30266952,
0.39360895,
0.4378227
],
[
-0.55167295,
0.25072479,
-0.01989406
],
[
0.2032579,
-0.74839707,
0.122128
],
[
-0.08818283,
0.1599491,
0.32470526
],
[
0.01620486,
-0.06592357,
-0.4639176
],
[
-0.05202718,
-0.16624193,
-0.20806631
],
[
-0.2393616,
-0.65818952,
0.24418024
],
[
0.74279863,
0.17947722,
-0.2841988
],
[
-1.10199112,
0.27327976,
1.3392417
],
[
-1.65675115,
-0.03310564,
-0.5358509
],
[
-0.24293482,
0.36378082,
0.65780373
],
[
1.46481607,
-0.3684302,
-0.33578078
],
[
0.79787534,
-0.0787253,
-0.6345127
],
[
0.16027191,
-0.11387096,
0.2243962
],
[
-0.90374365,
0.24042726,
0.32006583
],
[
0.41729754,
-0.24881328,
-0.02772513
],
[
-0.19633998,
0.08029231,
-0.34265802
],
[
0.07051982,
0.20647034,
0.42664326
],
[
0.023117,
0.85027527,
0.37067697
],
[
-0.55202997,
0.55430921,
0.09701832
],
[
-0.16972746,
-0.13074415,
-0.63522044
],
[
-0.12261834,
-0.35364354,
0.04457563
],
[
0.7475433,
0.63053037,
0.96309153
],
[
0.11693994,
0.03352568,
-0.63606111
],
[
0.46872291,
-0.41765906,
0.12967074
],
[
-0.61415607,
0.35820522,
0.15896822
],
[
-0.57703879,
-0.57770614,
0.35181881
],
[
-0.81316693,
0.37753904,
-0.38081948
],
[
0.3358489,
0.59177537,
-0.12025334
],
[
-0.29166191,
0.23590006,
-0.74594832
],
[
0.43187453,
0.49232201,
0.60538857
],
[
-0.52453755,
-0.03800548,
-0.18395432
],
[
0.44319922,
0.00144226,
-0.19265378
],
[
0.32483791,
-0.0497822,
-0.94242609
],
[
0.02025518,
0.60753964,
-0.26509736
],
[
-0.6941416,
0.36562221,
-0.55423614
],
[
-0.46750377,
0.57726303,
-0.15895604
],
[
0.04910822,
-0.12704661,
0.05790657
],
[
-0.43488479,
0.23019078,
0.61333427
],
[
-0.12447846,
0.2632222,
-0.642259
],
[
-0.84668979,
-0.54307646,
-0.16205577
],
[
0.66160477,
-0.03833729,
-0.23939639
],
[
0.24349367,
0.17562253,
0.18218925
],
[
-0.45138101,
-0.84786077,
-0.00168971
],
[
0.06638038,
-0.80274718,
-0.14145275
],
[
-0.2611976,
-0.17533311,
-0.06803122
],
[
-0.16913251,
0.5103469,
-0.2456763
],
[
-0.43534372,
1.02504462,
0.026
],
[
-0.12582846,
-0.85444503,
0.2613565
],
[
0.07573375,
-0.34176095,
0.32371733
],
[
-0.09451599,
-0.22220308,
-0.08003063
],
[
1.1606509,
-0.67995237,
-1.2154928
]
] |
[
[
0.023039428082260033,
-0.0065198245214589026,
0.00501619459781347
],
[
-0.0065198245214589026,
0.02287995625706736,
0.004735169713194208
],
[
0.00501619459781347,
0.004735169713194208,
0.019665371371021322
]
] | true
| null | null | null | null | null | 2.433077
| 0.885656
| null |
CO_6591129781217950966111972
|
6591129781217950966111972790751677793979504790300429236770739644170024435755611950768365538677839688422165161636310835930085979475345399149342522441523032
|
3546869879980866659532587279790824869285755276330199648699802425060417584023432054428391591335452999590001548859876373436814856643855358221111746441692823
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.32400944,
1.55713669,
8.82169928
],
[
1.06143835,
10.38322889,
6.32862339
],
[
1.97491808,
5.71451221,
4.06802071
],
[
2.22417262,
7.06581259,
1.01844893
],
[
10.91718747,
5.27325621,
10.27356473
],
[
9.1506136,
8.64821315,
4.87535501
],
[
7.63890456,
0.31859026,
7.80756567
],
[
5.88602416,
2.57331246,
6.24432643
],
[
9.6542858,
2.47222272,
0.32291566
],
[
9.82917124,
0.79284165,
5.44385829
],
[
1.34882419,
9.88225551,
9.69661549
],
[
5.92855428,
6.48112901,
4.60592038
],
[
4.52380595,
10.3205145,
5.98743407
],
[
6.16699375,
2.80407887,
10.08600865
],
[
5.20730248,
6.43144303,
9.58310438
],
[
10.88575499,
5.83281731,
7.06673855
],
[
7.24344828,
5.02945333,
1.25366038
],
[
4.03619634,
1.06208594,
2.94516385
],
[
8.32387008,
7.88512041,
8.11858926
],
[
10.14832742,
5.99179991,
2.13229042
],
[
2.49461864,
2.11438474,
5.88146413
],
[
4.25385027,
9.59726382,
0.26455125
],
[
0.55076562,
2.8760742,
3.34328303
],
[
9.12128241,
10.5774839,
10.80406518
],
[
2.82172476,
7.53494981,
6.89712056
],
[
2.96158331,
1.22916714,
11.08929321
],
[
2.86430099,
4.0847386,
8.61253662
],
[
3.67827395,
4.13757044,
0.69690573
],
[
7.24001237,
8.13895583,
0.30487516
],
[
7.47641014,
10.92789842,
2.21722613
],
[
3.4457041,
8.57696138,
3.69308122
],
[
8.52972769,
3.80378193,
4.84507055
],
[
0.97245514,
5.30737164,
8.74975528
],
[
7.58798038,
7.25571161,
5.22652759
],
[
5.84928571,
0.44626876,
6.63945642
],
[
10.62243299,
10.23417188,
5.36363487
],
[
3.85571478,
8.29229723,
1.74090053
],
[
0.18870512,
4.89333285,
3.24480804
],
[
10.07853421,
2.46826452,
4.32905459
],
[
3.56348657,
6.17776056,
8.28686414
],
[
10.0250696,
7.74496661,
6.60819275
],
[
7.98811611,
9.70799954,
7.37535462
],
[
1.33439318,
6.29296408,
5.99893878
],
[
8.33764421,
8.62541628,
10.00626935
],
[
9.51682537,
0.96125328,
7.36880229
],
[
1.64257362,
8.74700231,
7.95470527
],
[
3.51572752,
6.08050917,
11.14486613
],
[
2.88882618,
0.07217944,
6.40128615
],
[
9.69175149,
4.65838572,
0.60845264
],
[
1.85376643,
3.81749986,
4.92393193
],
[
2.65583668,
3.31502203,
10.46205107
],
[
4.80365164,
1.51489457,
10.54858528
],
[
8.80914059,
0.66609196,
1.00245874
],
[
5.65089746,
3.8476291,
0.94508046
],
[
8.56623569,
9.47018841,
1.07002569
],
[
10.82993825,
9.80824613,
10.46721112
],
[
2.63950411,
5.12036947,
2.18929709
],
[
2.0933018,
8.58122072,
11.09923251
],
[
6.62451377,
4.35337392,
5.34967222
],
[
9.91189214,
7.56131935,
3.50670149
],
[
8.40866305,
10.47335377,
4.03107176
],
[
1.23268598,
0.7586698,
10.17391441
],
[
3.28578964,
10.58592782,
10.07178542
],
[
9.81422926,
6.11907983,
8.816227
],
[
9.71546741,
4.55372809,
6.27185362
],
[
8.3831975,
6.85265671,
1.38785325
],
[
6.09621623,
9.74903449,
1.06051521
],
[
6.1075979,
5.94312816,
2.78867431
],
[
5.23271942,
8.48893858,
4.54303174
],
[
2.36450928,
8.98393449,
5.38673413
],
[
9.87790587,
1.16984754,
10.12220725
],
[
6.76218107,
6.09083934,
10.96255869
],
[
4.36660265,
8.76224792,
7.16123709
],
[
0.47878876,
10.97765271,
8.13214677
],
[
4.90737323,
4.24858124,
9.48920064
],
[
2.17330656,
1.58417942,
3.80462836
],
[
1.43877653,
2.70603871,
7.84860504
],
[
0.26873152,
6.37453991,
0.70471111
],
[
3.46512125,
11.19306464,
1.32755908
],
[
6.08608534,
0.8140713,
2.79594244
],
[
4.50687745,
1.88578759,
4.92572721
],
[
6.65261491,
6.89686632,
8.24009281
],
[
7.57778288,
11.23660196,
9.63319935
],
[
3.74433192,
6.45888898,
4.958674
],
[
0.55152051,
1.10916261,
5.8334163
],
[
1.68924084,
7.47542061,
3.05965361
],
[
8.57255872,
4.54360343,
2.94792565
],
[
10.97065536,
3.35365614,
10.07701061
],
[
3.2229607,
2.40981298,
1.54368488
],
[
7.80355093,
3.20138437,
11.20485372
],
[
11.19892803,
2.22801765,
1.6580081
],
[
3.9703542,
10.51177047,
3.92214469
],
[
7.8345922,
2.0487062,
5.51511392
],
[
5.32865851,
8.26930832,
10.43532681
],
[
6.74267475,
2.3714799,
8.18745957
],
[
3.87121961,
3.19151723,
7.16844212
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5275"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1231765138891136583459783
|
12317651388911365834597833846952277767404773308986102786077584123067046054199007109690924620325579911135517204426465524712170584744319294361735214466691990
| 2025-04-17T18:16:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.70425
|
[
[
-0.61045383,
-0.36819931,
-0.72970843
],
[
-1.88362379,
0.29044312,
0.77492665
],
[
0.16634834,
0.36048457,
1.18303598
],
[
1.56703807,
0.01090625,
-0.57609416
],
[
0.06478636,
0.66259091,
-0.72347468
],
[
-0.4631421,
0.06226115,
0.4606544
],
[
0.93237358,
1.57428355,
-1.31362597
],
[
-0.64687014,
-1.07431096,
0.4079604
],
[
0.37103107,
-0.9621107,
-0.00720409
],
[
-0.30431267,
-2.44257223,
1.03414006
],
[
0.17391865,
0.32417259,
-0.58168927
],
[
0.76148764,
1.0941137,
0.90293674
],
[
0.3121662,
0.85903553,
-0.11965091
],
[
-0.62616948,
-0.81237749,
0.08548345
],
[
0.68319302,
1.57366669,
-0.40533516
],
[
1.07482632,
-0.98677387,
0.49401464
],
[
0.142858,
-0.05727796,
-0.60109105
],
[
0.59301549,
-0.92121389,
0.26140614
],
[
-0.95461646,
-0.649327,
0.81587636
],
[
-0.59904431,
0.32870853,
-0.50865371
],
[
0.32371332,
0.60210705,
-0.10975367
],
[
1.26603418,
-0.92630212,
0.25764593
],
[
-1.22307314,
-0.89926483,
-0.8474494
],
[
0.16534018,
-1.48851891,
-0.23699074
],
[
0.12381357,
-0.3852316,
0.95955897
],
[
1.52294703,
1.10970151,
-0.17984544
],
[
1.0361355,
0.55322413,
-0.7331057
],
[
0.32776138,
-1.18887208,
-0.69434659
],
[
1.05796403,
0.07526157,
0.79102925
],
[
-1.10952536,
-0.31826907,
-0.76464678
],
[
-0.1596283,
0.12961577,
-0.8868285
],
[
1.44359803,
0.78032565,
0.99475015
],
[
0.39567125,
0.31543692,
-0.77064755
],
[
-0.78956268,
-0.30057686,
-0.51054223
],
[
-0.1608601,
-0.27970271,
0.4014477
],
[
0.14765082,
-0.8392672,
0.06818154
],
[
-0.55658799,
-0.82062796,
1.55567058
],
[
0.64518286,
0.08046795,
0.33939036
],
[
0.30675946,
1.67586001,
-0.66182355
],
[
0.15627052,
-1.01597025,
-0.32094635
],
[
-0.50594462,
1.26089105,
-0.19292624
],
[
0.09992812,
-0.28730694,
-0.71606428
],
[
-0.23739779,
-0.51900409,
0.06174219
],
[
0.07418386,
-0.24513122,
-0.35614899
],
[
-0.55742893,
0.0244725,
0.159078
],
[
-0.3827053,
0.72064747,
0.1666772
],
[
-0.04719455,
-0.37964457,
0.16868749
],
[
1.19807693,
-0.15058629,
0.11548152
],
[
0.43247657,
-0.10475715,
0.67198206
],
[
0.07326291,
1.35921821,
-0.81892495
],
[
0.67716279,
0.43325106,
0.30622435
],
[
-0.92509215,
0.34705888,
-0.02700622
],
[
0.48620899,
0.75332064,
0.39796241
],
[
-0.71830936,
0.63101305,
0.58082488
],
[
-0.06249598,
0.71332252,
-0.33353646
],
[
-0.5468775,
-0.03260917,
0.2467693
],
[
-0.10914841,
-0.15633909,
0.11211945
],
[
-1.00588321,
0.514232,
-0.73783262
],
[
-0.30926198,
0.23876681,
-0.34934566
],
[
0.48292328,
-0.29353979,
-0.27271506
],
[
0.54994975,
0.18016543,
0.67756579
],
[
0.05420042,
-0.73156402,
0.24385797
],
[
-0.31687795,
-0.47150026,
-0.36379675
],
[
0.35461514,
-0.48715808,
0.33338369
],
[
0.12987287,
0.32005437,
-0.22874957
],
[
0.23320181,
-1.11426663,
0.00118993
],
[
-0.49200581,
0.03726297,
0.08589533
],
[
-0.4866864,
-0.11022051,
0.08471408
],
[
-1.09813869,
-0.5277798,
-0.37253836
],
[
0.51680422,
0.11402981,
-0.15284397
],
[
-0.52726437,
0.53849927,
0.78875228
],
[
-0.51747039,
0.25951504,
-0.26518268
],
[
-0.07145258,
0.24764652,
-0.24378004
],
[
0.35912227,
-0.69821108,
-0.37070733
],
[
-0.53148421,
-0.62431669,
0.54209359
],
[
-0.65972729,
-0.04220024,
0.18819376
],
[
0.08925825,
-0.11688043,
-0.23107934
],
[
-0.11313922,
-0.21185666,
0.24616949
],
[
-0.30035866,
0.14365871,
0.17782685
],
[
1.44035831,
0.09456705,
-0.3293438
],
[
0.18579425,
0.44760998,
0.83807474
],
[
-0.49469793,
0.28999435,
-0.2695353
],
[
0.26713772,
-0.19612029,
1.14165438
],
[
0.47632913,
-0.35139293,
0.34221647
],
[
-0.7954512,
0.18201698,
0.29350473
],
[
0.21225907,
-0.62017313,
-0.68312691
],
[
-0.27044819,
0.75366128,
-0.93267644
],
[
-0.04148658,
0.82902383,
-0.26041251
],
[
-0.08526481,
1.222991,
-0.25858855
],
[
-0.59459124,
0.61409884,
-0.10770322
],
[
0.07595729,
0.5281644,
0.74441028
],
[
-0.30150615,
0.45785231,
0.64167699
],
[
-0.8308802,
-1.00433422,
0.38249159
],
[
-0.65254239,
-0.65368694,
-0.57220032
],
[
0.72730899,
0.08044492,
-0.7787475
],
[
-0.18515282,
0.00433498,
-0.02067775
]
] |
[
[
0.01919546292258567,
-0.005118138364736274,
0.001348339116895445
],
[
-0.005118138364736274,
0.011612429702481901,
0.010264811592237659
],
[
0.001348339116895445,
0.010264811592237659,
0.015291684457214618
]
] | true
| null | null | null | null | null | 2.669871
| 1.022654
| null |
CO_4072582130097667409076105
|
4072582130097667409076105896694035040162706467137012538027608694925347207485809687292299467385978409795063102551689950920411015411531086509638376310642036
|
10530086417431539551398571016456065906375080545416501299357631153735985084004851237289384366087124290283691637169401052903209509390079483416717943884059331
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.3866931,
1.68556689,
9.18545435
],
[
1.2094655,
10.41972036,
6.34451105
],
[
1.80908245,
5.65560387,
4.08447552
],
[
2.10852453,
7.09422665,
1.11215712
],
[
10.78562849,
5.32527551,
10.35725703
],
[
9.21677954,
8.64329726,
4.8698229
],
[
7.38517961,
0.03644535,
7.77582174
],
[
5.80338982,
2.66627686,
6.15794835
],
[
9.67423532,
2.47832505,
0.28258563
],
[
9.81674884,
0.72798292,
5.29417272
],
[
1.41915465,
9.91847665,
9.71675569
],
[
5.98823303,
6.41596958,
4.59622478
],
[
4.58902202,
10.12997264,
5.85338622
],
[
6.23022001,
2.91823962,
9.98207611
],
[
5.17137409,
6.38687405,
9.56529897
],
[
10.80307509,
5.89203313,
7.08922476
],
[
7.29230459,
5.02463091,
1.24784266
],
[
3.9876772,
1.01263676,
2.96261328
],
[
8.38687666,
7.81694393,
8.1681582
],
[
10.02765297,
6.10248113,
2.22458162
],
[
2.51688064,
2.07238247,
5.85211051
],
[
4.19013662,
9.56534417,
0.17853118
],
[
0.53453774,
2.80794134,
3.45369279
],
[
9.13704964,
10.67108106,
10.79126075
],
[
2.77552206,
7.56914818,
6.85041165
],
[
3.22108124,
1.14490054,
11.12562402
],
[
2.73849833,
4.18152616,
8.63293276
],
[
3.68805929,
4.27163948,
0.76628677
],
[
7.20037355,
8.20337566,
0.22859783
],
[
7.52264456,
10.92904362,
2.25689169
],
[
3.54731692,
8.45633599,
3.68140453
],
[
8.43083305,
3.87607239,
4.79644231
],
[
0.82215845,
5.19096651,
8.80258735
],
[
7.74023788,
7.26475395,
5.09081781
],
[
5.87030181,
0.22488785,
6.36257862
],
[
10.64884308,
10.15025967,
5.46369906
],
[
3.85620671,
8.23337507,
1.68677995
],
[
0.10942998,
4.88413077,
3.14905611
],
[
10.05513461,
2.35339669,
4.25829384
],
[
3.40755206,
6.31171007,
8.32830911
],
[
9.87786384,
7.52126655,
6.62342681
],
[
7.88757213,
9.51635281,
7.30291494
],
[
1.17378342,
6.40346074,
5.9789215
],
[
8.38832299,
8.68600933,
9.99398222
],
[
9.15237422,
0.78762689,
7.09759776
],
[
1.57608083,
8.76390441,
7.92993989
],
[
3.42421149,
6.05339109,
11.13361702
],
[
2.92888147,
0.0934884,
6.3384545
],
[
9.40310228,
4.85296612,
0.43399806
],
[
1.65153496,
3.74389777,
5.01643296
],
[
2.68281302,
3.26581994,
10.4239916
],
[
5.15237024,
1.45854138,
10.56017847
],
[
8.63662234,
0.70969917,
0.97918195
],
[
5.62987094,
3.92553132,
0.6250152
],
[
8.61908839,
9.50404768,
1.10604256
],
[
10.98338014,
9.82637579,
10.42306201
],
[
2.73591871,
5.24481258,
2.24397645
],
[
2.32638851,
8.60561438,
11.12875845
],
[
6.53456042,
4.53331813,
5.50201039
],
[
10.08629563,
7.59125723,
3.53395847
],
[
8.4609257,
10.45238946,
3.99003102
],
[
1.33039861,
0.82072379,
10.58945108
],
[
3.39405471,
10.72833382,
10.03199377
],
[
9.75490479,
6.28745837,
8.88496882
],
[
9.69036532,
4.53665026,
6.22223029
],
[
8.26491869,
6.96023601,
1.53865162
],
[
6.15465473,
9.72260888,
1.1820958
],
[
6.18594786,
5.79059796,
2.80533294
],
[
5.42015789,
8.5098117,
4.65467665
],
[
2.32427317,
8.98556504,
5.36046758
],
[
9.99911881,
1.07318267,
10.04861807
],
[
6.68191471,
6.15890433,
11.0599039
],
[
4.37360408,
8.71306203,
7.1956003
],
[
0.71232355,
11.2650653,
8.19338345
],
[
5.03476599,
4.42620107,
9.26749809
],
[
2.14584815,
1.62489839,
3.69005804
],
[
1.56291351,
2.70676267,
7.83475047
],
[
0.20993432,
6.45438809,
0.59711901
],
[
3.5596037,
11.14624267,
1.27149582
],
[
5.91664182,
0.70611077,
2.76396002
],
[
4.40359646,
2.00931222,
4.7813944
],
[
6.78429443,
6.71806708,
8.37463157
],
[
7.54384385,
11.21093067,
9.64422436
],
[
3.66260462,
6.56888454,
4.75982225
],
[
0.6035483,
0.99378336,
5.60514284
],
[
1.68268953,
7.52481961,
3.11691633
],
[
8.69888967,
4.55729485,
2.96077631
],
[
10.98494532,
3.32694525,
10.27002424
],
[
3.45763479,
2.32879491,
1.48712708
],
[
7.84436552,
3.07252273,
11.1380872
],
[
11.14362044,
2.34651841,
1.63600192
],
[
3.90453936,
10.40813,
3.83228017
],
[
7.64941068,
2.19379538,
5.21674996
],
[
5.43303721,
8.3447603,
10.45413455
],
[
6.43468861,
2.19839438,
8.0812849
],
[
3.90176464,
3.28532954,
7.01371908
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4662"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1232895948751147936590746
|
12328959487511479365907468470824691932027770472908525205854267970726574163364581241287268800236982363464213775558013754954217794071759631724510908371371553
| 2025-04-16T15:44:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.405935
|
[
[
0.62311057,
-0.27326308,
0.13892092
],
[
-0.75702624,
2.33141336,
0.25263859
],
[
-0.48723039,
-0.31764522,
0.16581516
],
[
0.23177696,
-0.09648884,
0.17435516
],
[
0.63543737,
0.24687574,
0.72347318
],
[
-0.65801126,
-0.37463935,
-0.57781727
],
[
-0.21944543,
0.54947434,
-1.84603135
],
[
-0.51257768,
-0.56121341,
-0.0100024
],
[
-1.06456577,
0.69485636,
-0.51035384
],
[
0.18928578,
0.5042489,
-0.37647508
],
[
1.83441623,
0.59751253,
1.19954107
],
[
0.3006652,
0.74466596,
-0.17782136
],
[
-0.05167955,
0.57779163,
-0.96864105
],
[
-0.14761293,
0.78377531,
0.20920748
],
[
-0.24735966,
-0.76485809,
0.66555587
],
[
1.06341109,
-0.06102233,
0.79705825
],
[
-0.75497144,
-0.12402662,
-0.61417473
],
[
0.61305838,
-1.52528577,
-0.485223
],
[
0.97953855,
0.25469388,
-0.31292577
],
[
1.3120453,
0.22579407,
-1.11602703
],
[
0.24735575,
0.1853071,
-0.28258116
],
[
-0.22448579,
-0.0470782,
-0.48606733
],
[
1.24717179,
-0.06414458,
1.78942494
],
[
0.74502421,
-1.08752858,
0.54218797
],
[
0.71739936,
0.06803844,
-0.67365416
],
[
0.5671914,
-0.10180861,
-0.92388098
],
[
-0.31424444,
0.68238204,
-0.38792068
],
[
0.46325852,
0.92130813,
0.1757271
],
[
-1.37764366,
0.22458157,
0.49095989
],
[
-0.38437876,
-1.32694234,
-0.45647915
],
[
0.89697217,
0.40438,
-0.60623628
],
[
-0.1540499,
-0.25532398,
-0.52665408
],
[
0.14763205,
0.20462583,
-0.05063868
],
[
-0.38657271,
-0.28457811,
-0.1651136
],
[
0.27596525,
-0.92619432,
1.24353413
],
[
0.30794834,
0.20714015,
0.38065054
],
[
0.02978244,
-0.03389482,
0.82568525
],
[
-0.26013399,
0.00368423,
-0.38897325
],
[
0.07372077,
-0.78231409,
-0.33975538
],
[
0.18654818,
-0.08108874,
0.268062
],
[
0.2918512,
-0.0730239,
-0.14710326
],
[
-0.27876339,
0.52934205,
0.12676324
],
[
-0.39276532,
0.22129982,
0.57152889
],
[
0.28144542,
-0.03647143,
-0.81156155
],
[
-0.14216517,
0.36720313,
-0.96587569
],
[
-0.15565763,
-0.63217386,
0.37485056
],
[
-1.26414437,
-1.24146451,
1.01004988
],
[
0.12671536,
0.15428701,
-0.66179896
],
[
0.21403188,
-0.28521729,
-0.19699375
],
[
0.01231879,
-0.21353798,
0.35925072
],
[
0.44508577,
-0.1841586,
-0.03981474
],
[
-0.96834419,
-0.47173346,
0.12830732
],
[
0.07509649,
0.63279325,
0.05395294
],
[
-0.28729168,
0.37979326,
-0.26473333
],
[
0.48235965,
0.61710955,
-0.24343093
],
[
-0.68441404,
0.2337226,
0.19687065
],
[
0.14615376,
-0.3860589,
-0.87208736
],
[
-0.81427214,
-0.01560063,
0.04978844
],
[
-0.20408384,
-0.27923617,
0.00823171
],
[
0.00681721,
0.19423238,
0.58295801
],
[
-0.17148263,
0.8084799,
0.12265233
],
[
-0.23163177,
-0.26837987,
0.80858919
],
[
-0.21254051,
1.06529973,
0.20176046
],
[
-0.9085451,
0.01114771,
-0.07887562
],
[
0.14454218,
-0.03603375,
0.00978144
],
[
0.40972462,
0.0827968,
0.96347866
],
[
-0.36104188,
0.22308342,
-0.28354051
],
[
0.90587415,
-0.15099988,
-0.24526199
],
[
-0.90847422,
-0.64410582,
0.92597322
],
[
0.28843474,
-0.8793299,
-1.09669597
],
[
-0.75943438,
-0.60808086,
0.74376712
],
[
-0.65338057,
0.02841533,
-0.64545277
],
[
-0.23958419,
-0.2530963,
0.56993177
],
[
-0.49435575,
-0.1700773,
-0.96083244
],
[
0.26201492,
0.2329585,
0.65351815
],
[
-1.55877592,
-0.61611615,
-0.15444707
],
[
-0.25092425,
-0.26783228,
0.18097593
],
[
0.13433931,
-0.05316847,
0.32540864
],
[
0.23578129,
-0.52903498,
0.33100336
],
[
0.08185627,
0.35596167,
0.57153415
],
[
0.16065877,
0.88330438,
0.18453599
],
[
-0.22757525,
-0.20573959,
-0.07054013
],
[
-0.02466104,
-0.80766741,
0.09752531
],
[
0.60896985,
-0.1413552,
-0.90519201
],
[
-0.57548337,
-0.34819808,
0.61208976
],
[
0.25168437,
0.64314031,
-0.03188455
],
[
-0.56954577,
0.26987378,
0.67636074
],
[
-0.21538269,
0.44532347,
-0.3583936
],
[
-0.02654244,
0.25492922,
-0.6110525
],
[
1.60396277,
0.0024049,
0.52084722
],
[
-0.14357137,
-0.24273703,
-0.50765144
],
[
-0.31215338,
0.10530273,
0.05121312
],
[
0.19340687,
-0.31632818,
0.26760037
],
[
0.10307069,
0.47944349,
0.48937523
],
[
0.21764677,
-0.0966037,
-0.03212594
],
[
0.78461761,
-0.19911431,
-0.38964353
]
] |
[
[
0.04769740217020648,
-0.0013392594562568218,
-0.0010665343557109033
],
[
-0.0013392594562568218,
0.03110319075503514,
0.005891452588595906
],
[
-0.0010665343557109033,
0.005891452588595906,
0.03189975103024547
]
] | true
| null | null | null | null | null | 2.464225
| 0.903558
| null |
CO_5914758747252135802330347
|
5914758747252135802330347184472517881144858554965188631621146946364806661435237032876987903119616259432898451118960177420654399417872841740392259473129916
|
408295392155572268431698816050255124740175201362559570212612381232022464542799201960485147728898405710168393771178343898876588466329068199161473556040079
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25101881,
1.45480116,
8.45033223
],
[
1.02570177,
10.19865861,
6.44322543
],
[
2.04981457,
5.63300594,
3.96824543
],
[
2.26343541,
7.0878335,
0.86050978
],
[
11.18668917,
5.06886295,
10.12446919
],
[
9.2209248,
8.56138789,
4.74421149
],
[
7.63628177,
0.385806,
8.42316555
],
[
5.98111977,
2.67016301,
6.32198348
],
[
9.70529053,
2.39834079,
0.09414155
],
[
9.7262315,
0.70611371,
5.44834525
],
[
1.38843106,
9.87079737,
9.67748203
],
[
5.89144456,
6.50465946,
4.39474514
],
[
4.54772014,
10.77163434,
6.06780625
],
[
5.98061968,
2.65097177,
10.17160624
],
[
5.23334458,
6.4960217,
9.60422028
],
[
10.83124092,
6.06923445,
6.93557872
],
[
7.21790331,
4.79425389,
1.25484183
],
[
3.97878724,
1.20032188,
3.08446702
],
[
8.42359438,
7.87469167,
8.41262499
],
[
10.10230802,
5.87667955,
2.08794451
],
[
2.42449223,
2.11806786,
5.98701284
],
[
4.33906209,
9.64530248,
0.25568769
],
[
0.61299896,
2.77612672,
3.10389936
],
[
9.45301031,
10.41777201,
11.14673596
],
[
2.81640497,
7.53862342,
6.75090681
],
[
2.55624879,
1.18687551,
0.07399069
],
[
2.80287635,
4.2244587,
8.542117
],
[
3.5944764,
4.18511615,
0.49024849
],
[
7.33496783,
8.08533205,
0.44159248
],
[
7.48796197,
11.05184609,
2.34130534
],
[
3.43743443,
8.56927417,
3.72378011
],
[
8.59561503,
3.85691594,
4.75654461
],
[
0.86458513,
5.18627664,
8.2576995
],
[
7.5587089,
7.50762758,
4.90532088
],
[
6.17544786,
0.54063667,
6.74389642
],
[
10.53673445,
10.09869095,
5.43800488
],
[
3.36334143,
8.68059063,
1.63997281
],
[
0.27590845,
4.77790501,
3.09876458
],
[
10.29052269,
2.41850468,
4.31215418
],
[
3.54131837,
6.25048472,
8.10331669
],
[
9.62950852,
7.74174936,
6.67115062
],
[
8.0015712,
9.80809397,
8.05674634
],
[
1.20354559,
6.46596678,
5.81431332
],
[
8.547989,
8.69375988,
10.33969566
],
[
9.37742974,
1.0158556,
7.40423727
],
[
1.72057339,
8.83409665,
7.85005466
],
[
3.93105561,
6.28743979,
11.21005965
],
[
2.80685812,
0.06637633,
6.82792034
],
[
9.8633355,
4.48194915,
0.36242883
],
[
1.95583843,
3.77450183,
4.77649074
],
[
1.90759199,
4.28883649,
10.48648155
],
[
3.98624548,
2.24943061,
10.59866529
],
[
8.84364508,
0.60848912,
1.10713836
],
[
5.49261366,
3.68073303,
0.81669783
],
[
8.61250094,
9.38123036,
1.42760491
],
[
11.30907721,
9.84567568,
11.07510815
],
[
2.89963537,
5.28527233,
2.11836458
],
[
2.45443374,
8.34670173,
10.62051014
],
[
6.70768117,
4.44243802,
5.40746993
],
[
10.05582084,
7.35381499,
3.43242156
],
[
8.43968744,
10.46016685,
4.08141745
],
[
1.21179293,
0.89535494,
9.92927179
],
[
3.21152749,
10.6975018,
10.27017119
],
[
10.10005061,
6.42221659,
8.91035144
],
[
9.72587904,
4.73987646,
6.08142323
],
[
8.37835605,
6.5884202,
1.30067066
],
[
6.206183,
9.77197967,
1.22145024
],
[
6.04611775,
5.44150639,
2.79588851
],
[
5.35649601,
8.08877759,
3.35666017
],
[
2.10212061,
9.0738372,
5.29846084
],
[
9.57250604,
0.78821251,
9.88842321
],
[
6.70317892,
6.07902975,
11.06092763
],
[
4.45900839,
8.82507549,
6.35055491
],
[
0.16757924,
10.72404808,
8.28722714
],
[
4.68484555,
4.37774651,
9.50423586
],
[
2.15985635,
1.49213928,
3.95631315
],
[
1.52481472,
2.68339876,
7.78208075
],
[
0.31073209,
6.36940842,
0.43661915
],
[
3.54498643,
0.0629028,
1.39011146
],
[
5.9729566,
0.95003204,
2.56326065
],
[
4.46280504,
1.58344277,
5.13438775
],
[
6.78264552,
6.9304496,
8.32878983
],
[
6.57140797,
0.75114075,
10.02187444
],
[
3.6813719,
6.64179518,
4.9655899
],
[
0.42866286,
0.99871455,
6.08389183
],
[
1.77697779,
7.37669887,
2.97621565
],
[
8.78470264,
4.36490854,
2.75024277
],
[
10.73741774,
3.03662924,
9.7648135
],
[
2.79934221,
2.54525505,
1.721285
],
[
7.65502414,
3.10713904,
11.18246018
],
[
11.25807995,
2.14567662,
1.39382596
],
[
4.11186177,
10.55843893,
4.06936111
],
[
7.87060544,
2.0955045,
5.30827019
],
[
5.50812755,
8.34802367,
10.45285408
],
[
6.63685187,
2.68286922,
8.19908142
],
[
3.87640571,
3.28223612,
7.0301611
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1361"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1232886453051664053767197
|
12328864530516640537671973053612103934114214627248614914372042149108124240177759261005126693305751148289991572263119589788091225881493026354737966974868134
| 2025-04-16T21:57:13
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.868409
|
[
[
-0.24052662,
0.34420213,
-0.2229645
],
[
0.57387049,
-0.71908998,
0.8743201
],
[
0.03466562,
-0.22212623,
-0.01190443
],
[
0.67136305,
-0.3278495,
-1.67442403
],
[
-0.19786382,
-1.79012668,
0.99140896
],
[
0.4310321,
0.0451237,
-0.3289733
],
[
0.62876777,
0.12234575,
0.29094773
],
[
-1.42753844,
-0.61802823,
-0.0671364
],
[
-0.22232186,
0.26836308,
0.47801152
],
[
-0.53774478,
0.76860687,
0.36066664
],
[
-1.6147875,
-0.48050118,
0.21659538
],
[
-0.81962579,
0.86124512,
0.68920617
],
[
-0.58403861,
-1.32039196,
0.77255582
],
[
-0.65156223,
-0.04327904,
0.44549661
],
[
-0.8892968,
-0.28784839,
0.00834881
],
[
0.23287789,
-0.43338771,
-0.85298088
],
[
0.17373451,
-0.10013648,
1.27429323
],
[
-0.51867352,
0.62401954,
-1.28276704
],
[
0.15578206,
0.63119918,
0.14820456
],
[
0.40359148,
0.61207029,
0.18762445
],
[
0.08758903,
-0.49220396,
0.6496431
],
[
0.58117438,
-0.392971,
-0.60803502
],
[
-0.39567696,
-0.87798892,
-0.78437718
],
[
-0.01484278,
1.62921282,
0.02051807
],
[
-0.23838382,
0.01697257,
0.5644836
],
[
-1.56994897,
1.67697547,
-0.37628099
],
[
-0.07729464,
0.24097456,
0.70866548
],
[
-1.01291671,
-0.18176506,
-0.41584753
],
[
0.64765269,
0.18434053,
0.69057898
],
[
-0.77878842,
1.38323379,
0.48350707
],
[
-0.47547079,
-0.66682227,
-0.32830122
],
[
0.80804971,
0.46185721,
-1.12888977
],
[
0.10364753,
-0.17404282,
-0.37897113
],
[
0.06975969,
-0.11960264,
-0.272712
],
[
0.20111383,
0.12496924,
-0.73121169
],
[
0.52491127,
-0.57245562,
0.30402131
],
[
-0.08808861,
-0.16386914,
0.13326128
],
[
0.0174632,
-0.05806557,
-0.21475834
],
[
0.30904849,
0.86114943,
-0.27533669
],
[
0.39807364,
-0.1107963,
0.33249887
],
[
0.6749912,
-0.36889297,
0.22469507
],
[
0.00582251,
0.02918459,
0.0625525
],
[
-0.6061984,
0.08249691,
0.91672158
],
[
-0.9068334,
-0.7115957,
-0.36618583
],
[
-1.08428115,
-0.6139623,
0.10513592
],
[
0.31574523,
-0.02303819,
-0.40665177
],
[
-0.0224806,
-0.75255922,
0.28940973
],
[
1.53375847,
-0.44132938,
0.1777723
],
[
-0.34427607,
0.17920079,
-0.65693667
],
[
0.22710659,
0.22853622,
-0.53891646
],
[
-0.29909818,
0.09689633,
0.1500053
],
[
0.78942739,
0.34838459,
-0.01424316
],
[
-0.41630025,
-0.04046815,
0.62168014
],
[
0.77887806,
-0.41633761,
0.10607919
],
[
0.42493405,
-1.01478824,
0.18956407
],
[
0.93033532,
-0.22971611,
-0.12378777
],
[
-0.07807206,
1.0794911,
0.43641244
],
[
-0.11998324,
0.18193762,
0.5033607
],
[
0.11472044,
0.55133137,
-0.09263638
],
[
-0.67421167,
0.23756866,
0.0509437
],
[
-0.45663824,
-0.77160927,
-0.33184518
],
[
0.79936391,
0.06016187,
-0.24776444
],
[
0.79453982,
0.51544788,
-0.51908197
],
[
-0.15953568,
0.68638442,
-0.41815064
],
[
-0.04447834,
0.13047958,
0.23958327
],
[
0.26979159,
0.2075767,
-0.02053197
],
[
0.54190843,
-0.57301071,
-0.4516087
],
[
0.52281439,
-0.64248387,
-0.94480864
],
[
-0.17294497,
-0.94769295,
0.3952878
],
[
-0.41548557,
0.25623257,
-0.24112511
],
[
0.16652631,
-0.82962985,
-0.71034606
],
[
-0.32772528,
0.47820797,
-1.09876298
],
[
0.51076782,
0.42466289,
-0.13541221
],
[
-0.00500615,
0.356038,
-1.14264357
],
[
0.13054647,
-0.61193067,
-0.61933811
],
[
0.41434886,
0.42917014,
0.34380865
],
[
-0.00941869,
-0.13863125,
-0.52157922
],
[
-0.29810825,
0.16907756,
-0.14179202
],
[
0.35847446,
-1.06552889,
0.68353973
],
[
0.68729543,
-0.25855245,
-0.23963216
],
[
0.13933332,
-0.23223217,
0.35144202
],
[
-0.67105228,
-0.4215832,
0.21080252
],
[
0.34646349,
0.05239321,
0.14189193
],
[
-0.12653342,
0.30266904,
-0.24963304
],
[
-0.23458602,
0.06454371,
-0.33399259
],
[
-0.44078045,
-0.31775802,
1.87507386
],
[
-0.3988146,
-0.65715031,
0.56120993
],
[
0.46270758,
0.32057367,
0.05949813
],
[
0.18762109,
0.1182025,
0.1416586
],
[
-0.09070933,
0.08039806,
-0.34103397
],
[
0.4916708,
0.34254447,
1.11285233
],
[
0.21232046,
1.54014282,
0.30029882
],
[
-0.37504009,
0.64456442,
0.04610932
],
[
0.32578401,
0.56047416,
0.15999917
],
[
0.31420012,
0.58319229,
0.3217145
],
[
0.41365148,
0.17454828,
-0.55612654
]
] |
[
[
0.03924216401223373,
0.00025869878178164964,
-0.005206776014391335
],
[
0.00025869878178164964,
0.025988076775960905,
0.008410024035472433
],
[
-0.005206776014391335,
0.008410024035472433,
0.028198634640818246
]
] | true
| null | null | null | null | null | 2.327783
| 0.899956
| null |
CO_1338162684839531880885241
|
13381626848395318808852419140574891709895766560207690663746641791192002652735259742463466872211240367718856105998447498184061785148266256357352738593083693
|
6681222169314832852899827023348181255026003411078740551191315089845313598743772564448426852457840972472581357377149067033541251126176388204692828692977480
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23329044,
1.42555822,
8.55207285
],
[
0.92792015,
10.32039701,
6.44021052
],
[
1.94323397,
5.63025094,
3.98997936
],
[
2.25966459,
7.07194369,
1.0573324
],
[
11.28568633,
5.20027532,
10.15175891
],
[
9.23722111,
8.52221687,
4.72252616
],
[
7.59969673,
0.48726156,
8.29265502
],
[
6.01167591,
2.61415889,
6.32796752
],
[
9.70183603,
2.38451749,
0.02067088
],
[
9.69604392,
0.67003385,
5.39225491
],
[
1.46448101,
9.89997833,
9.75915416
],
[
6.02954964,
6.48599833,
4.36543389
],
[
4.4595709,
10.94309249,
5.985546
],
[
6.03935967,
2.67641318,
10.15773638
],
[
5.23588229,
6.50217773,
9.58522357
],
[
10.88161098,
6.07619906,
7.03128771
],
[
7.19019826,
4.8390387,
1.17143039
],
[
3.95164016,
0.97783963,
3.1201056
],
[
8.48161663,
7.93898665,
8.35147929
],
[
10.09992905,
5.83979042,
2.06613399
],
[
2.30366438,
2.1729822,
6.00235577
],
[
4.18706008,
9.62678365,
0.29388391
],
[
0.70317313,
2.71329631,
3.08905832
],
[
9.43165649,
10.3060751,
11.1160902
],
[
2.82950442,
7.6342548,
6.69683324
],
[
2.66827585,
1.1275056,
11.32402383
],
[
2.85497439,
4.29675959,
8.48888998
],
[
3.61027376,
4.24194122,
0.45285621
],
[
7.13996722,
8.11018659,
0.39498577
],
[
7.49728393,
10.96770809,
2.27852784
],
[
3.61103533,
8.53412605,
3.81560681
],
[
8.64528005,
3.70643038,
4.84036494
],
[
0.98452916,
5.43771212,
8.35750605
],
[
7.66575288,
7.40026332,
5.02674104
],
[
5.95984854,
0.44561538,
7.02348969
],
[
10.51347568,
10.13396846,
5.42492378
],
[
3.61352976,
8.54923536,
1.79907925
],
[
0.22636942,
4.78048225,
3.1513107
],
[
10.24174285,
2.18550215,
4.21247022
],
[
3.62171513,
6.28957836,
8.05300691
],
[
9.7116924,
7.76401079,
6.6541385
],
[
8.04263675,
9.88956908,
7.99401541
],
[
1.25597286,
6.4192496,
5.78096263
],
[
8.54301193,
8.65351096,
10.31248989
],
[
9.45618497,
1.21742565,
7.38293851
],
[
1.68101649,
8.77860167,
7.9495834
],
[
3.78439763,
6.26999138,
11.26694102
],
[
2.64610346,
0.16177636,
6.61630573
],
[
10.01961635,
4.48918658,
0.49701132
],
[
1.83932669,
3.72633289,
4.85169449
],
[
2.01275515,
4.23070797,
10.38228174
],
[
3.98327737,
2.22700059,
10.45057435
],
[
8.78300705,
0.61080987,
1.06121957
],
[
5.48389863,
3.76609282,
0.73719464
],
[
8.46466072,
9.44637358,
1.36547093
],
[
11.20152748,
9.69907162,
11.05234516
],
[
2.73813511,
5.06965455,
2.0721433
],
[
2.40602755,
8.46435708,
10.85220025
],
[
6.72458984,
4.24509831,
5.38236557
],
[
10.23947739,
7.37748446,
3.52195379
],
[
8.49944391,
10.68754347,
4.07550127
],
[
0.94413557,
0.78875599,
10.27429186
],
[
3.18828956,
10.77168895,
10.23652231
],
[
9.96801738,
6.26965557,
8.94112284
],
[
9.85421714,
4.69528403,
6.05450139
],
[
8.31184943,
6.67716264,
1.3965872
],
[
6.03231518,
9.84835783,
1.20099462
],
[
6.04650374,
5.57899106,
2.7233991
],
[
5.56379689,
8.27158092,
3.64525386
],
[
2.0494092,
8.99547262,
5.2939493
],
[
9.43162182,
0.7976021,
9.97076208
],
[
6.62109202,
6.10929325,
11.09675621
],
[
4.32663766,
8.97614611,
6.43401699
],
[
0.14019549,
10.66913612,
8.35726156
],
[
4.73322239,
4.49657514,
9.64474971
],
[
1.85649096,
1.26898496,
3.94083959
],
[
1.52685721,
2.71368027,
7.91880656
],
[
0.40090308,
6.37528109,
0.49810938
],
[
3.52328637,
11.31485347,
1.35336972
],
[
5.88017812,
0.89409068,
2.77629813
],
[
4.38192858,
1.66435389,
5.08586
],
[
6.830894,
7.00870848,
8.35565933
],
[
6.50347734,
0.75052725,
9.93349465
],
[
3.83498646,
6.56519643,
4.87321067
],
[
0.37247792,
1.02594977,
6.31653283
],
[
1.89058101,
7.4050828,
2.9641592
],
[
8.70786539,
4.55163348,
2.93910458
],
[
10.60218448,
3.16097967,
9.65573598
],
[
2.76678867,
2.43253598,
1.65715736
],
[
7.75214615,
3.14549286,
11.28333001
],
[
11.17522219,
2.13116188,
1.35229591
],
[
4.00022026,
10.47515268,
4.03425955
],
[
7.86762804,
1.88766535,
5.44093912
],
[
5.38952992,
8.31231757,
10.51007273
],
[
6.71027609,
2.6424038,
8.1726745
],
[
3.92480442,
3.17655656,
7.10692152
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1423"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1232759371872966769130997
|
1232759371872966769130997088819275031307474584245282335617732261705903179297422680178476685029607235411029203130547063341912964009955240074935602398863281
| 2025-04-16T18:43:26
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.492373
|
[
[
1.06592437,
-0.76834828,
-0.14669305
],
[
-0.70094967,
-0.53786976,
-0.25237081
],
[
0.57948829,
-0.14514715,
0.94050317
],
[
-1.1615875,
0.83090567,
0.31050087
],
[
-0.19306768,
0.20693548,
-1.15897185
],
[
0.41234773,
-0.05434008,
-0.36592448
],
[
0.97330758,
-0.3684312,
0.1562276
],
[
0.05495257,
0.53124805,
-1.08917995
],
[
-0.85567451,
-0.06559525,
-1.49962314
],
[
-0.52527314,
0.14742708,
0.11140641
],
[
-1.15804222,
-0.24030936,
-1.79246846
],
[
-1.26359958,
-1.37258447,
-0.07933009
],
[
-0.71743401,
0.91544807,
0.62385269
],
[
0.76397181,
-0.61033099,
-0.59720898
],
[
0.65880024,
0.59323517,
-0.02562265
],
[
-0.30337874,
-1.37834012,
0.13184384
],
[
1.18575321,
-0.11748108,
-0.45457814
],
[
0.98849497,
-0.24312977,
-0.19291853
],
[
0.89064176,
0.77367836,
-0.60546121
],
[
-0.87454338,
0.96448103,
0.21430716
],
[
0.57025439,
-0.39559851,
-0.47840958
],
[
0.02776654,
-0.60228171,
1.45628793
],
[
-0.30781442,
0.75270484,
1.10460119
],
[
-1.19527247,
-0.13042962,
1.0989928
],
[
-0.05179891,
-0.26166457,
-0.69769363
],
[
0.35705224,
0.35449358,
-0.65050208
],
[
-0.44196682,
-0.50432628,
-0.90309872
],
[
0.11304692,
-0.01779137,
-0.37999745
],
[
1.17709706,
-1.12936807,
-0.18146281
],
[
-0.30288064,
-0.25075461,
-0.38735119
],
[
1.16120397,
-0.08078775,
0.616114
],
[
-0.28970628,
-1.24682019,
0.15268733
],
[
-0.28072341,
-0.13542629,
1.03827746
],
[
0.36672139,
0.60124703,
0.36347417
],
[
0.79061065,
0.39169816,
0.38855732
],
[
-0.40195403,
-0.72632943,
-0.20501439
],
[
0.41832104,
-0.25002294,
-1.15942716
],
[
0.91400748,
-0.3350899,
1.11934409
],
[
-0.07437143,
-0.32974901,
0.3324577
],
[
0.55803166,
-0.1562885,
0.5029461
],
[
-0.10223646,
0.20267322,
-1.18651372
],
[
-0.68226716,
-0.06967064,
0.19552719
],
[
0.85397171,
0.83581623,
-1.37272721
],
[
-0.50856751,
-0.42465767,
0.37071314
],
[
0.39443272,
0.09682943,
0.32583385
],
[
0.4482623,
-0.26292706,
0.1595472
],
[
0.92651722,
0.52844148,
-0.69107607
],
[
0.25899034,
-0.28040697,
-0.43598871
],
[
0.40601736,
-0.29310604,
-0.95544393
],
[
-0.8022707,
0.90256654,
-0.87908838
],
[
0.29069932,
0.24047757,
0.10360688
],
[
-0.51522527,
-0.10318544,
0.67650103
],
[
0.06843849,
-0.52889414,
-0.51131667
],
[
-1.10884639,
0.16546255,
0.77899144
],
[
0.39337386,
-0.05212714,
-0.46839536
],
[
0.78369847,
0.01674695,
0.28229303
],
[
0.42905385,
-0.44789641,
0.71224094
],
[
0.14831083,
-0.30919824,
-0.20095863
],
[
0.10023484,
0.18755332,
0.32586524
],
[
-0.22554457,
0.73402735,
1.16048568
],
[
0.57979446,
-0.07946331,
0.77789302
],
[
0.54506366,
-0.85999681,
1.01068489
],
[
0.11752429,
0.64053884,
0.18696979
],
[
-0.20210528,
0.09961875,
0.76523841
],
[
-0.20953509,
0.82876593,
-0.0909582
],
[
-0.45103915,
-0.17262404,
-0.38751233
],
[
-0.41806157,
0.09864391,
-0.30514406
],
[
-0.4335586,
0.16771845,
0.80667421
],
[
0.02644564,
1.54493282,
-0.59667135
],
[
-0.4162835,
0.94285507,
1.18628215
],
[
0.13599558,
-0.10732827,
0.76921191
],
[
-0.10900725,
0.01840661,
0.11797411
],
[
-0.3622585,
-0.93523184,
0.2313863
],
[
-0.41642207,
1.20305445,
0.29345106
],
[
-0.34463913,
0.80496472,
-0.43492413
],
[
-0.49703289,
-0.23253707,
-0.27682235
],
[
-0.5989297,
0.60872853,
-0.14065092
],
[
0.04918955,
-0.23507676,
0.43425363
],
[
-0.07423848,
-0.02641417,
-1.68019962
],
[
-0.49077622,
0.2899353,
0.42406635
],
[
-0.31805657,
0.0353284,
-0.27305618
],
[
-1.1592949,
-0.46830062,
0.19293598
],
[
-0.28434648,
-0.60895458,
0.12699399
],
[
-0.72887216,
-0.27748492,
0.31877773
],
[
0.28543231,
-0.14483669,
0.78290392
],
[
0.65696685,
-0.32340132,
-0.80111413
],
[
0.35907661,
0.30404928,
-0.30044958
],
[
-1.1486371,
1.45588117,
1.39142497
],
[
-0.01074981,
-0.32204136,
0.39534178
],
[
0.91321885,
0.11264742,
0.28966577
],
[
0.42029534,
-0.73237151,
-0.97284545
],
[
-0.08016454,
0.01407257,
0.45463671
],
[
0.14032844,
0.18593688,
-0.35276139
],
[
-0.81792248,
0.78617017,
0.32285615
],
[
-0.24755858,
-0.1602161,
0.40690023
],
[
1.09742912,
-0.15413437,
-0.80226343
]
] |
[
[
0.04628071105105468,
-0.00339129683922548,
-0.0028060134579639476
],
[
-0.00339129683922548,
0.03355352413840441,
0.007396814524782261
],
[
-0.0028060134579639476,
0.007396814524782261,
0.02952493925194093
]
] | true
| null | null | null | null | null | 2.318409
| 1.011991
| null |
CO_7277982935517691798638846
|
7277982935517691798638846623077838566868754052871586751108132391904392127634038046404701954298618705638281194760640030772845586187550492453842102352397584
|
4571863544869992311376970401157640170803420065282944462623696281708182899686136183522293876333531105320841478137822903659864334640817033721245565329782354
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.05283935,
1.37572281,
8.36292712
],
[
1.14448305,
10.36543798,
6.37616219
],
[
1.87021161,
5.60754334,
4.02827438
],
[
2.27016924,
7.04933511,
0.96315698
],
[
0.00164086,
4.92902627,
10.2487282
],
[
9.33498471,
8.49063824,
4.79206174
],
[
7.54300547,
0.46279393,
8.20860731
],
[
5.90018032,
2.61780145,
6.36931223
],
[
9.73766551,
2.4292307,
0.1568812
],
[
9.7551495,
0.7532954,
5.21030163
],
[
1.45393014,
9.98555757,
9.74241135
],
[
6.01179283,
6.4682711,
4.37925436
],
[
4.61451849,
10.72754891,
5.83114676
],
[
6.01957895,
2.67765026,
10.23061349
],
[
5.17713109,
6.40500915,
9.61360455
],
[
10.93722944,
6.00842206,
7.11511098
],
[
7.21022845,
4.89071754,
1.24363124
],
[
3.91179209,
1.03773047,
3.07161512
],
[
8.4455566,
7.91531446,
8.45011335
],
[
10.20578999,
5.86010816,
2.02061752
],
[
2.40824815,
2.14036419,
6.13021123
],
[
4.1484058,
9.70005412,
0.15139226
],
[
0.85125512,
2.62897647,
3.08289573
],
[
9.41952492,
10.43657023,
10.95766048
],
[
2.95645069,
7.59951194,
6.76441877
],
[
2.42356094,
1.29291309,
0.0173179
],
[
2.87297591,
4.13836601,
8.74391568
],
[
3.62247025,
4.1531232,
0.63560085
],
[
7.09102141,
8.2500499,
0.51920319
],
[
7.48219002,
11.15786577,
2.26435197
],
[
3.36708619,
8.45804165,
3.66687733
],
[
8.52367397,
4.03574123,
4.86696412
],
[
1.08473009,
5.14659829,
8.40423285
],
[
7.69583749,
7.3760004,
4.7898868
],
[
6.04416317,
0.40884374,
6.7831234
],
[
10.67964292,
10.20924732,
5.30018168
],
[
3.26531362,
8.71642589,
1.72864264
],
[
0.30694235,
4.71147849,
2.92920368
],
[
10.44274642,
2.20908948,
4.0197064
],
[
3.60939957,
6.25838437,
8.13753601
],
[
9.76818721,
7.67945733,
6.76669669
],
[
8.13821647,
9.83065462,
7.87797135
],
[
1.26981678,
6.29748967,
6.07254982
],
[
8.37445664,
8.79594552,
10.28153087
],
[
9.28012601,
1.06775151,
7.15338379
],
[
1.88056093,
8.91188761,
7.86656385
],
[
3.4718314,
6.01058759,
11.09002407
],
[
2.89290063,
0.10278815,
6.64289687
],
[
9.9385465,
4.45668606,
0.50152184
],
[
2.11210977,
3.68620781,
4.8523465
],
[
1.91581815,
3.85501733,
10.62960278
],
[
3.97989776,
2.21795938,
10.53639808
],
[
8.88001384,
0.82286462,
1.13183666
],
[
5.58136959,
3.71506123,
0.69535109
],
[
8.47175562,
9.59610289,
1.31982938
],
[
11.09844499,
9.61419187,
10.77834291
],
[
2.83326595,
5.36049104,
2.09224827
],
[
2.43482784,
8.56822856,
10.80329863
],
[
6.59331128,
4.45242309,
5.44419104
],
[
10.18005571,
7.31555328,
3.47494646
],
[
8.37610283,
10.66984444,
3.99965537
],
[
0.89877873,
0.80354003,
10.07735559
],
[
3.19515651,
10.93223912,
10.22260792
],
[
10.10975426,
6.19696675,
8.97589833
],
[
9.96194576,
4.54945118,
6.16242522
],
[
8.42144969,
6.74141706,
1.39649351
],
[
6.00592752,
9.84189399,
1.23396622
],
[
6.15608248,
5.34666694,
2.77512043
],
[
5.24407593,
7.7861689,
3.28417857
],
[
2.12479977,
8.90590685,
5.21017531
],
[
9.39196341,
0.69919362,
9.67352303
],
[
6.5140724,
6.19352756,
11.17991092
],
[
4.58385823,
8.88468207,
6.40304585
],
[
0.22355527,
10.61653891,
8.13225871
],
[
4.87302441,
4.3544329,
9.59216926
],
[
2.08819909,
1.28365741,
4.035291
],
[
1.68092823,
2.44024393,
8.01902891
],
[
0.39664951,
6.36902672,
0.40563589
],
[
3.18834099,
0.02782187,
1.48419715
],
[
5.89744209,
0.99313497,
2.48899703
],
[
4.51199047,
1.64796445,
5.10540291
],
[
6.83055842,
6.9311824,
8.42443061
],
[
6.62266909,
0.77208954,
9.94124452
],
[
3.73785572,
6.609577,
4.87736544
],
[
0.38321176,
1.11338921,
6.16775317
],
[
1.62245098,
7.38050639,
3.10587376
],
[
8.73346213,
4.51983494,
2.93240711
],
[
10.77464415,
2.95297149,
9.64328956
],
[
2.79953448,
2.59254244,
1.74724542
],
[
7.76587575,
3.17518489,
11.17478339
],
[
0.0194363,
2.24215341,
1.36544487
],
[
4.15285061,
10.46065425,
3.88452696
],
[
7.88378046,
2.195153,
5.30208811
],
[
5.37835275,
8.30877765,
10.51774193
],
[
6.76350153,
2.61823243,
8.14075519
],
[
3.90360864,
3.21861027,
7.21276151
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2710"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1232770112759553914679427
|
12327701127595539146794271301319283569853154405497154155163485553603363405740056115649483714626090572859608455959843078023321490129592495841668535142976349
| 2025-04-16T21:30:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.66455
|
[
[
-0.11625661,
0.48605783,
0.17399231
],
[
-0.80904262,
1.02361689,
0.40202295
],
[
-0.21313602,
1.85578714,
0.70723059
],
[
-0.71397434,
0.59854154,
-0.22021956
],
[
0.02597589,
1.8797839,
-0.1424495
],
[
0.64227967,
-0.13017708,
-1.0794857
],
[
-0.02070311,
-0.33258875,
0.15935305
],
[
-0.02636258,
0.22312152,
-0.40626476
],
[
-0.44404015,
0.91079409,
-0.56726916
],
[
0.75055755,
-0.23321052,
-0.48965747
],
[
0.92814236,
-0.50608609,
-0.74440326
],
[
-0.15158517,
0.05608651,
-0.08268325
],
[
0.62905827,
1.38842388,
-0.22695759
],
[
-0.1862439,
1.61028425,
0.36153735
],
[
-0.14398748,
-0.18881619,
-0.34460358
],
[
1.23694819,
-1.10127453,
-0.16786491
],
[
1.15802353,
0.74402309,
0.01802735
],
[
0.17668497,
-0.44468882,
-0.0176769
],
[
-1.23907067,
-1.18115464,
0.50341725
],
[
-0.20487842,
-0.73322159,
-0.24978144
],
[
-0.22342603,
-0.16043774,
0.1522067
],
[
-0.39368398,
1.08370733,
0.66527367
],
[
0.84890037,
-0.12096668,
0.06846913
],
[
0.6453891,
-0.79705532,
-0.18073397
],
[
-0.07907608,
0.07486133,
0.22044071
],
[
-1.05948814,
-0.46991488,
-0.20975644
],
[
-0.14309365,
0.98207641,
-0.22777061
],
[
-0.76720379,
-0.89156891,
-0.62280989
],
[
0.18065988,
0.50199417,
1.25460757
],
[
-0.84497076,
0.65605037,
0.78335605
],
[
0.01988589,
0.02839097,
-0.20843371
],
[
-0.65841374,
-1.68723809,
2.38992895
],
[
-0.0120911,
0.6989391,
-0.0576056
],
[
-0.74555635,
-0.26520573,
0.48094465
],
[
0.12929858,
0.08406063,
0.35038563
],
[
0.84397734,
0.42060424,
1.0579591
],
[
0.32031414,
-0.07627403,
0.37800858
],
[
-1.10403492,
-0.49521375,
0.15196641
],
[
-1.21240119,
0.79311917,
-0.38868712
],
[
0.46741177,
-0.60317249,
0.66523866
],
[
0.30834337,
0.67450335,
0.02520993
],
[
-0.05617377,
0.97786458,
-0.49962192
],
[
-0.21534862,
0.64339962,
0.54694402
],
[
0.34847499,
0.55197911,
0.04908511
],
[
-1.08141385,
-0.31394805,
0.49315879
],
[
-0.46469768,
-0.02096859,
-0.44704803
],
[
-0.24288216,
-0.36866717,
0.9564803
],
[
0.59701692,
-0.05282053,
-0.68751034
],
[
0.09836418,
-0.03115772,
0.18203006
],
[
0.35930802,
-2.86606974,
0.9336444
],
[
0.61899802,
-0.44223297,
-0.33195751
],
[
-0.18555951,
-0.09722274,
0.18856017
],
[
-0.57120345,
-0.23606198,
-0.33835393
],
[
-0.23531893,
-0.27640479,
-0.12267657
],
[
-0.00931427,
-0.33203453,
-0.40385563
],
[
-1.66755104,
-0.04942593,
0.16851375
],
[
0.94881274,
-0.30358625,
-1.00580767
],
[
-0.14759147,
-0.33179722,
0.28774685
],
[
0.55082801,
-0.39357572,
-0.04847081
],
[
0.14024777,
0.75615427,
0.59892157
],
[
0.10837164,
-0.03123923,
0.32523654
],
[
0.10233953,
1.02443764,
0.20642353
],
[
0.75575922,
0.51860422,
0.5995327
],
[
-0.1894694,
0.86748726,
0.1697637
],
[
0.59192437,
0.00878355,
-0.53082047
],
[
0.04067545,
0.08179193,
-0.4311338
],
[
0.32161886,
-0.64059379,
-0.4083146
],
[
-0.14977778,
-0.29747393,
-0.5134168
],
[
-0.45819182,
0.04636529,
-0.49280806
],
[
0.37228875,
-0.1419314,
-0.51528587
],
[
0.21159601,
0.91902917,
-0.39304863
],
[
0.37680098,
0.32681995,
-0.20545456
],
[
-0.03109631,
-0.62924205,
0.73501981
],
[
0.00316005,
-0.57386177,
-0.7436551
],
[
0.79289467,
-0.39438433,
0.29003352
],
[
-0.70688269,
1.11015355,
0.04848699
],
[
-0.43203832,
-0.71373074,
0.08298227
],
[
0.94042861,
0.27353593,
-0.10039844
],
[
0.32352947,
0.09104895,
-0.17715702
],
[
-0.62707888,
0.22833052,
-0.08124851
],
[
-0.88975417,
-0.03481996,
0.07360687
],
[
0.084849,
0.10789904,
0.0609235
],
[
0.61506276,
-0.41243439,
0.04531957
],
[
-0.00236944,
-0.62120428,
-0.06751016
],
[
0.2696713,
-0.54347706,
0.52991858
],
[
0.55725582,
0.48296283,
-0.9648029
],
[
0.37641805,
-0.22227363,
-0.77013022
],
[
-0.11204019,
-2.22885642,
-0.53970911
],
[
0.27925339,
0.08811901,
0.59116132
],
[
-0.82309069,
-0.82594302,
0.19416805
],
[
0.05296343,
-0.14815119,
1.0172123
],
[
0.31112351,
0.09787724,
-0.55845151
],
[
0.52309221,
0.98073717,
0.11710639
],
[
-0.72051013,
-0.82284912,
-0.95023177
],
[
0.08884635,
-0.13716357,
-0.88371046
],
[
0.38414832,
-1.00613228,
-0.65184849
]
] |
[
[
0.029559763246546557,
-0.008057220248011249,
0.004932073510131699
],
[
-0.008057220248011249,
0.022922106722330225,
0.008195431165038257
],
[
0.004932073510131699,
0.008195431165038257,
0.024979824159471347
]
] | true
| null | null | null | null | null | 3.035647
| 0.971058
| null |
CO_1147072694025977806035447
|
11470726940259778060354470729929292738131287950437203687462233388839168604542383136629523654315690200685591134995761717230096527521258139234407697065956604
|
4109963319874058971056621649526634355721072053843121454502481295944242320207411764290290163373796046998058200739061915990876125413283180453213613284680656
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.14944097,
1.56135864,
8.8012695
],
[
1.01631807,
10.40229392,
6.36561324
],
[
1.91081786,
5.6229325,
4.06094858
],
[
2.21532005,
7.0259005,
1.06672007
],
[
10.85560343,
5.19591401,
10.32854999
],
[
9.06722006,
8.64927122,
4.95059501
],
[
7.62349445,
0.29260673,
7.7991903
],
[
5.85601717,
2.59422839,
6.18947543
],
[
9.78378155,
2.42025804,
0.30303728
],
[
9.70238167,
0.73931745,
5.31765219
],
[
1.37967207,
10.00369538,
9.79660467
],
[
5.88613621,
6.49818145,
4.64389251
],
[
4.47309918,
10.2004199,
6.01922921
],
[
6.31520422,
2.7856168,
9.96048856
],
[
5.18556345,
6.47127819,
9.53485012
],
[
10.73561713,
5.86404495,
7.12588674
],
[
7.26697568,
4.99905739,
1.27570112
],
[
4.04332433,
0.97114228,
2.939184
],
[
8.40440699,
7.88421405,
8.20141316
],
[
10.1483716,
6.20740252,
2.16302522
],
[
2.54239264,
2.10539973,
5.80001667
],
[
4.1790434,
9.44533296,
0.18266035
],
[
0.55050618,
2.81710582,
3.26890589
],
[
9.22675113,
10.61521188,
10.8999406
],
[
2.60833686,
7.51468272,
6.95742402
],
[
3.23498124,
1.22314401,
11.07684395
],
[
2.83894183,
4.13328561,
8.61564001
],
[
3.8360486,
4.32211365,
0.73372337
],
[
7.23212054,
8.14559019,
0.25930352
],
[
7.53441495,
10.88658193,
2.25059891
],
[
3.32638636,
8.53899107,
3.79859231
],
[
8.50773386,
3.91110416,
4.69646072
],
[
0.88928321,
5.15794302,
8.69091888
],
[
7.59088823,
7.37266816,
4.95826433
],
[
5.8975615,
0.18951767,
6.63024822
],
[
10.50803421,
10.11604918,
5.35612078
],
[
3.67573341,
8.26221342,
1.82234358
],
[
0.24758819,
4.90190185,
3.04808953
],
[
10.16505595,
2.40908381,
4.20295838
],
[
3.50270941,
6.14788125,
8.13612095
],
[
9.73972455,
7.50589291,
6.65767559
],
[
8.09010859,
9.61416978,
7.34860827
],
[
1.1169425,
6.18496525,
5.98544664
],
[
8.44193477,
8.63258426,
10.0485135
],
[
9.53054625,
1.06365656,
7.2510137
],
[
1.50509473,
8.72639963,
8.09444373
],
[
3.55010047,
6.13385345,
11.02910293
],
[
2.77740446,
0.13634492,
6.59757878
],
[
9.66923061,
4.66819292,
0.6452057
],
[
1.79122753,
3.83763508,
4.76073598
],
[
2.68034148,
3.42696706,
10.5314738
],
[
5.02467079,
1.45540649,
10.37358404
],
[
8.89744549,
0.7594137,
1.21631331
],
[
5.71009527,
3.82761194,
0.93367885
],
[
8.58870616,
9.53088285,
1.14390502
],
[
11.12287943,
9.91401734,
10.87223962
],
[
2.77020589,
5.24822515,
2.20212305
],
[
2.29310728,
8.55947138,
11.04727122
],
[
6.4682745,
4.45920156,
5.35558409
],
[
9.94902362,
7.54169588,
3.57981891
],
[
8.36937545,
10.49135382,
4.05207912
],
[
1.42396144,
0.79594561,
10.12629438
],
[
3.35084279,
10.58724964,
10.03876114
],
[
9.70360254,
6.03325111,
8.9057573
],
[
9.49165575,
4.63633252,
6.22744597
],
[
8.34098722,
6.84733737,
1.37547946
],
[
6.08124797,
9.68100031,
1.27974418
],
[
6.08399923,
5.97671745,
2.82774483
],
[
5.18859455,
8.58334762,
4.76896293
],
[
2.0822828,
8.94767324,
5.46631256
],
[
10.05690451,
0.98519126,
10.21502006
],
[
6.48038998,
6.13865854,
11.12109605
],
[
4.15749573,
8.76416284,
7.2225865
],
[
0.34005149,
10.99794451,
8.20405135
],
[
4.98023493,
4.35882661,
9.49688004
],
[
2.16972824,
1.48375586,
3.73880956
],
[
1.59030893,
2.71054096,
7.73035908
],
[
0.20247607,
6.45853663,
0.58156376
],
[
3.51443289,
11.16242591,
1.26608437
],
[
6.05221769,
0.77917436,
2.69653073
],
[
4.52064534,
1.92510533,
4.86774087
],
[
6.70073695,
6.89477998,
8.2702395
],
[
7.58236682,
0.07953164,
9.70371108
],
[
3.61785867,
6.67308876,
4.85210847
],
[
0.43968391,
1.02764128,
5.64363623
],
[
1.57164837,
7.41562902,
3.11717646
],
[
8.56596129,
4.84667289,
3.03389712
],
[
10.89795884,
3.3263543,
10.03333632
],
[
3.44753903,
2.38991342,
1.43905512
],
[
7.95881778,
3.30366291,
11.00592742
],
[
0.10581914,
2.47305635,
1.39211917
],
[
3.67723277,
10.53832705,
4.08807651
],
[
7.7058621,
1.98185346,
5.29036327
],
[
5.5046419,
8.37924757,
10.46216777
],
[
6.75763146,
2.30049052,
8.0943106
],
[
3.96251914,
3.35128305,
7.04541781
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4333"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1233193731511069567693950
|
12331937315110695676939500784290464386680402499307414062649410548963751326387020715285561886628799279158262224378601673113850642041079129861500094986716109
| 2025-04-16T19:04:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.322256
|
[
[
0.69099955,
-0.33531235,
0.02505816
],
[
-0.85731275,
-1.48820588,
-0.71327954
],
[
-0.48640757,
-0.77528583,
0.2773299
],
[
-0.45419252,
0.30800199,
0.13961716
],
[
0.08748205,
0.00552892,
0.97819441
],
[
1.04839743,
-0.04235092,
0.16457834
],
[
0.02500857,
-1.16139793,
-1.1867556
],
[
0.36971352,
0.41604509,
0.49593792
],
[
-0.36208512,
0.37427249,
0.37492361
],
[
0.23143982,
-0.96855613,
-0.18568361
],
[
-0.55840386,
-0.2654376,
0.41655388
],
[
1.60936695,
0.63675485,
-1.45066716
],
[
0.65754907,
-1.23683834,
-0.46606928
],
[
1.41809466,
0.54833662,
0.34622165
],
[
0.39115755,
0.73563968,
0.10143019
],
[
0.15432433,
0.89422039,
-0.92129426
],
[
0.75685554,
1.02328868,
0.09104396
],
[
-0.39949558,
-0.27835323,
-0.05403579
],
[
-2.02285228,
-1.21539748,
-0.06425823
],
[
-0.47438917,
-0.92292092,
-0.37689818
],
[
0.18322628,
-0.35893884,
0.53220037
],
[
-0.51312093,
-0.05594068,
-0.27423918
],
[
0.29456324,
-0.62037958,
1.94694008
],
[
0.34789383,
-0.11492268,
1.13832258
],
[
-0.3179808,
0.55799805,
0.37560342
],
[
-2.53109083,
-0.16423572,
-0.72815577
],
[
-0.2039289,
1.26300331,
1.76879553
],
[
-0.44993628,
-0.0691958,
0.07115599
],
[
1.05474249,
-1.94248265,
-0.74343849
],
[
1.19436314,
0.96394345,
-1.03432872
],
[
-0.5819688,
0.0835149,
-0.52460776
],
[
-0.86384551,
0.01802931,
0.45060687
],
[
-0.80681156,
-0.19718208,
1.13168711
],
[
-0.9331412,
0.16350413,
0.65763698
],
[
0.15272192,
0.65629581,
0.13840748
],
[
1.15150504,
0.57362788,
0.83811741
],
[
0.28091566,
0.51079679,
-0.12600032
],
[
0.08008003,
1.05808224,
0.061887
],
[
0.76798178,
-0.79166291,
-0.36923641
],
[
0.34886163,
-0.15469986,
0.10162492
],
[
0.53342573,
-0.04829085,
-0.60562762
],
[
-0.00469915,
1.41017756,
0.13072791
],
[
-0.25663798,
0.38182995,
-0.38291704
],
[
-0.31550592,
-0.28292783,
0.02515055
],
[
-0.17877531,
0.38079834,
0.8369734
],
[
-0.41659899,
0.00528521,
-0.93853078
],
[
-0.38790876,
0.03040972,
0.3537935
],
[
-0.51114784,
1.50352147,
0.43951192
],
[
0.36841545,
-0.31634388,
-0.84070842
],
[
-0.07816243,
-0.80237841,
-0.15684839
],
[
0.12900553,
0.2155442,
-0.51369616
],
[
0.22374254,
-0.4241727,
-0.70566831
],
[
-1.1051196,
0.18581496,
0.01853423
],
[
-0.78189797,
0.71968561,
-0.01923738
],
[
-0.46256067,
0.88676484,
0.10431714
],
[
0.77776145,
-0.45805095,
0.06123307
],
[
0.0081752,
-0.29084214,
-0.49186035
],
[
-0.16985705,
-0.97222327,
0.40023464
],
[
-0.04907317,
-0.0421955,
-0.78149965
],
[
-0.24543729,
0.64455803,
0.56906698
],
[
-0.59695427,
0.04599343,
-0.24074321
],
[
0.11669295,
0.10858811,
0.28755261
],
[
0.61958038,
0.45732359,
-0.53167446
],
[
0.2745277,
0.05004287,
-0.32534636
],
[
0.24660615,
-0.07143844,
0.01788662
],
[
-0.59252515,
0.13973744,
-0.56060801
],
[
-0.55020612,
-0.10354048,
0.61883737
],
[
-0.57870188,
0.01193997,
1.66482028
],
[
0.60060663,
-0.68098848,
0.34018621
],
[
0.81612677,
-0.8573454,
0.1442941
],
[
-0.56784141,
0.64925261,
0.36208435
],
[
0.01599058,
-0.06018957,
0.12828914
],
[
0.15754778,
0.14883857,
-0.98247135
],
[
0.2168361,
-0.1717832,
-0.65113823
],
[
0.65618302,
-0.16506244,
0.11742814
],
[
0.10039985,
0.83724843,
0.28140223
],
[
-0.04727847,
-0.2829518,
-0.22776764
],
[
0.89510521,
-0.07753545,
-0.522386
],
[
0.67840879,
-0.08230809,
0.93832782
],
[
0.86549089,
-0.06172964,
-0.27112111
],
[
-0.8312074,
0.61421827,
0.55208477
],
[
1.03690757,
0.56018797,
-0.02841407
],
[
-0.08163131,
0.50795496,
0.42958915
],
[
-0.96766335,
-0.44218132,
0.45764874
],
[
-0.03731433,
1.33884549,
-0.36938933
],
[
0.16851528,
0.16412075,
-0.07631462
],
[
-0.85195,
0.06939915,
-0.43603212
],
[
-0.2266529,
-0.61275513,
-0.16244465
],
[
-0.45325859,
0.13350013,
1.24740177
],
[
1.82566274,
-1.52084477,
-0.77098076
],
[
-0.64622544,
-0.2145866,
-1.15388491
],
[
0.08456779,
0.06167755,
-0.04432307
],
[
0.68900564,
-0.27608979,
-0.14437601
],
[
-0.27531292,
0.39660287,
-0.10719968
],
[
-0.258113,
-0.05499773,
-0.11388542
],
[
0.01042609,
-0.81216282,
-0.80598434
]
] |
[
[
0.03732072291764152,
-0.0065049079949725365,
0.002154127737974792
],
[
-0.0065049079949725365,
0.0280695351412283,
0.0031051310919241195
],
[
0.002154127737974792,
0.0031051310919241195,
0.03166163952303254
]
] | true
| null | null | null | null | null | 2.638864
| 1.016595
| null |
CO_3782642552951389557512536
|
3782642552951389557512536543903994441177988042015525317359699828456900577088583700099724618989223201730616585670264430297611422909339193101143928554047788
|
7947329151818815827259479248060677636578811536660941528610254225079349931523692911682046296070848975416213858582992760721498992837359954511213941747452930
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22271125,
1.47897864,
8.48918851
],
[
0.89440802,
10.41350655,
6.46375197
],
[
2.02340867,
5.73938465,
4.04506862
],
[
2.367676,
7.03282309,
1.05068932
],
[
11.26864657,
5.1266559,
10.22176477
],
[
9.13159933,
8.4484871,
4.76400082
],
[
7.5003096,
0.4678528,
8.15241761
],
[
5.84996016,
2.58977826,
6.14336257
],
[
9.72269453,
2.46893353,
0.04360642
],
[
9.5511973,
0.73389513,
5.29740821
],
[
1.43688506,
10.02548121,
9.81879394
],
[
5.8886397,
6.32958776,
4.43000044
],
[
4.39041045,
10.60128129,
6.13259723
],
[
6.12530191,
2.64001066,
10.08108154
],
[
5.23647788,
6.37826586,
9.55177681
],
[
10.90358611,
5.92123222,
7.15569445
],
[
7.29055553,
4.8624451,
1.16594054
],
[
3.90633702,
0.98854345,
2.97604016
],
[
8.48756023,
7.97087027,
8.4017152
],
[
10.25909451,
6.10586459,
2.09487083
],
[
2.41057342,
2.17452517,
5.79403059
],
[
4.2394673,
9.52345214,
0.28114361
],
[
0.49650002,
2.81752127,
3.09514637
],
[
9.26412947,
10.52634288,
11.03653352
],
[
2.76788016,
7.61078779,
6.99026272
],
[
2.90592599,
1.16439598,
11.21263962
],
[
2.87178223,
4.09369766,
8.44564486
],
[
3.79512921,
4.2227519,
0.49882065
],
[
7.2060892,
8.17608855,
0.505034
],
[
7.41398816,
10.90383174,
2.3881255
],
[
3.5208555,
8.56604434,
3.82458616
],
[
8.64129431,
3.91973082,
4.7818103
],
[
1.08851371,
5.23972561,
8.36792414
],
[
7.76856743,
7.0423841,
4.59921487
],
[
5.95313963,
0.3115485,
6.79986089
],
[
10.40123257,
10.08180403,
5.38847186
],
[
3.8659704,
8.24014391,
1.85051043
],
[
0.33365177,
4.77700748,
3.04708438
],
[
10.11828541,
2.47283237,
4.28425573
],
[
3.60761086,
6.13114716,
8.09416615
],
[
9.64602429,
7.59704301,
6.73346292
],
[
7.94239039,
9.71818775,
7.79953177
],
[
1.24557142,
6.37100158,
6.00257024
],
[
8.40691343,
8.78413321,
10.29529537
],
[
9.28439532,
1.01206326,
7.2089515
],
[
1.72357856,
8.65258783,
8.31533848
],
[
3.72354344,
6.17489928,
11.11222694
],
[
2.72107858,
0.06987297,
6.63326245
],
[
9.96422787,
4.53524608,
0.51004858
],
[
1.98557465,
3.87143158,
4.87783312
],
[
2.20836291,
3.84591018,
10.50805494
],
[
4.31337256,
2.05305867,
10.35897685
],
[
8.90268122,
0.64885903,
1.17235193
],
[
5.68139253,
3.5833697,
0.75889084
],
[
8.59015815,
9.37822848,
1.43724205
],
[
11.06327115,
9.99646781,
10.93391997
],
[
2.95439618,
5.24811005,
2.16030511
],
[
2.3209569,
8.70382686,
11.15831023
],
[
6.52434909,
4.4633654,
5.4520729
],
[
10.28325659,
7.44354617,
3.56238386
],
[
8.35600669,
10.54376285,
4.15734459
],
[
1.25523258,
0.8935668,
9.97474068
],
[
3.34214498,
10.71520525,
10.20109423
],
[
10.05542453,
6.26465878,
9.07227044
],
[
9.78260021,
4.64238839,
6.21207913
],
[
8.48535799,
6.72075626,
1.40689415
],
[
6.1671834,
9.86481197,
1.09206835
],
[
6.10669346,
5.7690197,
2.53301607
],
[
5.41759447,
8.41103976,
4.23580626
],
[
2.07295393,
9.05722071,
5.45029087
],
[
9.72411798,
0.86168567,
9.8775218
],
[
6.69529525,
6.08805125,
11.0356019
],
[
4.26764944,
8.93703015,
7.1945999
],
[
0.1476108,
10.75503916,
8.29775184
],
[
4.79827928,
4.33810441,
9.56497018
],
[
1.88997715,
1.40862598,
3.81500045
],
[
1.54756729,
2.65472265,
7.69647398
],
[
0.36286173,
6.43829752,
0.57259801
],
[
3.31733552,
11.14114074,
1.34017
],
[
5.83707948,
0.75486692,
2.70452554
],
[
4.44149472,
1.69112948,
4.91987357
],
[
6.76829257,
6.91018138,
8.35094318
],
[
6.87967327,
0.63770781,
9.96780711
],
[
3.806114,
6.60344012,
4.7736119
],
[
0.2923048,
0.94863929,
6.13676662
],
[
1.76414775,
7.44670451,
3.0308881
],
[
8.89582185,
4.61065489,
2.97302287
],
[
10.74971801,
3.2273935,
9.70224922
],
[
3.30677344,
2.39732533,
1.46314877
],
[
7.784347,
3.30837725,
11.17064743
],
[
11.27952611,
2.22635299,
1.39905047
],
[
3.85186783,
10.55436811,
4.12306839
],
[
7.69049628,
2.11925645,
5.24021074
],
[
5.43095847,
8.22598956,
10.58965921
],
[
6.719907,
2.49000615,
8.06842201
],
[
4.00830468,
3.27934561,
6.99006978
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3396"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1233594495947530941247564
|
12335944959475309412475646584389790298659184215325677069556369218987823121247539715346928198173566895546128353472382983825812158752283141603958529538286280
| 2025-04-16T16:51:12
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.946737
|
[
[
-0.29118702,
-0.12159297,
0.43534506
],
[
-0.10173056,
0.41068653,
1.02752991
],
[
0.98456968,
1.60447603,
-0.00483866
],
[
-0.41573973,
0.99990114,
0.78705409
],
[
-0.27671496,
1.2778578,
0.34794682
],
[
-0.97946146,
0.29808023,
-0.25931365
],
[
0.24356425,
-0.33280331,
0.12534896
],
[
0.08120643,
-0.14727256,
0.17737045
],
[
-0.7844698,
-0.74730642,
-0.15840834
],
[
-0.10365116,
-0.91723639,
0.44445805
],
[
0.13610038,
0.58409724,
1.76212525
],
[
1.21694573,
0.08712326,
0.06559225
],
[
1.5142364,
0.70534728,
-1.17342848
],
[
-0.29143625,
0.078384,
0.88861594
],
[
0.63502137,
-0.00294272,
0.71301983
],
[
-1.32638175,
-0.37162939,
0.44764773
],
[
0.1646331,
0.08098449,
0.57375161
],
[
1.23266121,
0.55701344,
-0.63035467
],
[
-0.39732011,
0.27610677,
1.04698631
],
[
-0.95711966,
0.53094467,
-1.01056223
],
[
-0.04937461,
0.27541565,
0.4922728
],
[
-0.18180601,
0.27337678,
-0.04615495
],
[
0.19991387,
-0.40026968,
1.00585069
],
[
-0.04857325,
0.18211078,
-0.75533753
],
[
1.3507418,
0.22164631,
-0.57546046
],
[
0.72503627,
0.97812328,
-0.72898177
],
[
-1.10939886,
0.11100513,
-0.71233777
],
[
0.70629194,
0.25629616,
0.29052152
],
[
-0.41607034,
-1.33089544,
1.14270257
],
[
0.43553149,
-1.35976466,
-0.38288805
],
[
-0.1525381,
-0.11975891,
0.03487965
],
[
-0.00304042,
-0.03931144,
0.798224
],
[
0.06522232,
0.80412039,
-0.66088756
],
[
0.2903084,
0.1441932,
-0.01376517
],
[
-0.06862272,
-1.87560862,
0.24784355
],
[
-0.28586583,
-0.1677891,
0.16756546
],
[
0.6417277,
0.33440392,
-0.81079472
],
[
0.22723075,
-0.17194472,
-0.47546414
],
[
0.09640636,
0.89894113,
-1.07188585
],
[
-0.99783996,
-0.72047003,
-0.25825953
],
[
0.7394466,
-0.41892495,
0.37634545
],
[
-0.0627278,
0.71562895,
0.13013931
],
[
0.39363271,
0.24386198,
-0.71302886
],
[
0.55742026,
0.69942868,
-1.31680733
],
[
0.18615669,
-0.16334869,
-0.25385325
],
[
0.04506457,
-0.3643086,
0.30370736
],
[
0.45430318,
-0.22072358,
-0.52932887
],
[
0.22055723,
-0.48375629,
0.46757314
],
[
0.02795901,
-0.06367179,
0.51483873
],
[
0.08845072,
0.27872129,
0.35724579
],
[
0.30897376,
-0.14008166,
-0.55269677
],
[
0.01722153,
0.02715937,
0.07952968
],
[
-0.39909625,
-0.1341304,
-0.08430536
],
[
-0.17407087,
0.07152035,
-0.38562406
],
[
0.36236008,
0.69267404,
-0.18313971
],
[
0.08615926,
-0.11583595,
-0.22668437
],
[
0.68966416,
-0.91217735,
-0.09943919
],
[
-0.29819358,
-0.37195484,
0.01896736
],
[
0.22598516,
0.27306058,
-0.97947298
],
[
0.19251603,
-0.79962733,
-0.50257736
],
[
-0.19028598,
0.05049837,
0.62461945
],
[
-0.34303651,
0.90498938,
-0.40823439
],
[
0.30631614,
0.78408968,
-0.10535804
],
[
1.18538908,
-0.88062845,
-0.28811225
],
[
0.2054806,
-0.02278067,
-0.00091073
],
[
0.19281419,
-0.14813772,
0.36522867
],
[
-0.24386304,
-0.12059704,
-0.36406152
],
[
0.20222232,
0.05019642,
-0.0986094
],
[
-0.30939411,
-0.29631252,
0.50410578
],
[
-0.11498375,
0.09535498,
0.91701207
],
[
0.63635966,
-0.56582012,
-1.15108252
],
[
-0.04415129,
0.43142263,
-0.1761578
],
[
-0.60040041,
-0.07904243,
0.03837004
],
[
0.02249136,
-0.58925424,
0.056136
],
[
-0.91522531,
0.31559314,
-0.08719379
],
[
-0.18999738,
-0.10087824,
0.18251557
],
[
0.22856909,
-0.56970851,
0.24683427
],
[
-0.91675959,
-0.68580368,
-0.06033339
],
[
-0.04290621,
-0.4339946,
0.89714256
],
[
-1.78543739,
1.25018137,
0.51870123
],
[
-0.90969996,
0.07948891,
-0.76152346
],
[
-0.17910073,
-0.1294316,
0.02066318
],
[
-0.04155161,
-0.3849879,
0.1501069
],
[
-1.66772004,
0.17641089,
-0.04473395
],
[
0.39351178,
0.34296396,
-0.64380925
],
[
-0.32536179,
-0.16377275,
0.40220987
],
[
-0.13002574,
-0.14282654,
-0.1764818
],
[
0.62230991,
0.92000734,
-1.02833364
],
[
-0.40890455,
-1.37668483,
0.54245873
],
[
-0.91548961,
0.05183305,
-0.00360213
],
[
0.96478418,
0.22942707,
0.96624437
],
[
-0.53401513,
-0.66122107,
0.38605801
],
[
0.17137084,
0.46423396,
-0.16594595
],
[
-0.18160699,
-1.18328445,
-0.88383205
],
[
0.68382436,
0.26391135,
-0.16650367
],
[
-0.08492506,
0.21211612,
0.02665099
]
] |
[
[
0.02169328737467494,
-0.0031383414629339228,
0.004662598407078192
],
[
-0.0031383414629339228,
0.017157033477541557,
0.00942160036167718
],
[
0.004662598407078192,
0.00942160036167718,
0.02224806672200818
]
] | true
| null | null | null | null | null | 2.240489
| 0.913934
| null |
CO_6888846966303559335406418
|
6888846966303559335406418014921090313640060275718621553708919659752871189685971584953021073489257337120615385869522993338874376232054482184962550738687711
|
10018591492989192436966101614884621710805220350786738546777858865503855586359391655574217966282288812914867674858036389624719410781520237061368026697483937
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.19206184,
1.6105451,
8.91408214
],
[
1.04243076,
10.40595235,
6.21578367
],
[
1.88198721,
5.56772054,
4.06740336
],
[
2.24315506,
6.95708549,
0.95125506
],
[
10.83858157,
5.29194782,
10.31352213
],
[
9.1414029,
8.63341041,
4.95607274
],
[
7.48500338,
0.18684073,
7.77286631
],
[
5.81721062,
2.51812553,
6.13153271
],
[
9.65821013,
2.57508508,
0.28158013
],
[
9.68936843,
0.7388875,
5.34076391
],
[
1.38524428,
9.89074905,
9.56827082
],
[
5.91150614,
6.37143471,
4.61259043
],
[
4.42631482,
10.18484131,
5.99864613
],
[
6.26163731,
2.80964055,
9.89163004
],
[
5.26061968,
6.60045614,
9.49751381
],
[
10.93483823,
5.95995855,
7.18381575
],
[
7.28620725,
5.05587283,
1.15998188
],
[
3.89559865,
0.95800566,
3.03119729
],
[
8.37390795,
7.86861189,
8.15619454
],
[
10.1134725,
6.14952301,
2.31474332
],
[
2.42798252,
2.10351766,
5.87336169
],
[
4.19075453,
9.4803961,
0.28142073
],
[
0.46539304,
2.81912837,
3.27409754
],
[
9.22913895,
10.62500004,
10.92311588
],
[
2.6671685,
7.54730208,
6.99086953
],
[
3.1094957,
1.0951901,
11.09441314
],
[
3.12430093,
4.15224301,
8.66764277
],
[
3.69424953,
4.16258632,
0.74098618
],
[
7.26003066,
8.29458648,
0.33535675
],
[
7.51709841,
11.08794284,
2.32614108
],
[
3.53404163,
8.44327936,
3.70147313
],
[
8.54697953,
3.89651408,
4.86950556
],
[
0.89035691,
5.2532446,
8.81386717
],
[
7.61529038,
7.31888689,
5.00277349
],
[
5.75515233,
0.38679122,
6.48355874
],
[
10.62043616,
10.12126792,
5.37865537
],
[
3.79538741,
8.11352405,
1.76657114
],
[
0.03343985,
4.92736694,
3.42505214
],
[
10.11708006,
2.42313971,
4.35966228
],
[
3.65653447,
6.22255251,
8.22522323
],
[
9.82217921,
7.61526092,
6.64192661
],
[
7.96518624,
9.55557334,
7.14858278
],
[
1.2702294,
6.22378165,
6.11694285
],
[
8.34839403,
8.64414698,
10.07924208
],
[
9.27230884,
0.92015069,
7.28918296
],
[
1.33769132,
8.76261364,
7.79738459
],
[
3.48650918,
5.97467348,
11.06226305
],
[
2.843763,
0.12573049,
6.24214765
],
[
9.59091316,
4.78957014,
0.57027511
],
[
1.86745128,
3.67405879,
4.71726234
],
[
2.72715881,
3.30588996,
10.4553919
],
[
4.88603164,
1.5425841,
10.35289776
],
[
8.78290124,
0.8572276,
1.19357128
],
[
5.63265631,
3.90779854,
0.86434064
],
[
8.58753117,
9.57285612,
1.19981159
],
[
10.9813355,
9.79911972,
10.48806327
],
[
2.52947434,
5.13341624,
2.13005283
],
[
2.28881428,
8.54739658,
11.00514206
],
[
6.57390489,
4.42474522,
5.5870125
],
[
10.10498101,
7.71274571,
3.57733773
],
[
8.54722946,
10.65624286,
4.05233744
],
[
1.31594776,
0.67777839,
10.27710487
],
[
3.32142912,
10.53793255,
10.05642799
],
[
9.68958924,
6.36910388,
8.98503878
],
[
9.76488057,
4.69889068,
6.23994665
],
[
8.34232569,
6.89665298,
1.41394861
],
[
6.10766259,
9.73687777,
1.33015003
],
[
6.08489415,
5.80914636,
2.79489763
],
[
5.28025765,
8.53292455,
4.67145651
],
[
2.37013588,
8.92485406,
5.34841385
],
[
9.99013403,
1.09983284,
10.30338093
],
[
6.59439733,
6.20878903,
11.02249757
],
[
4.24969924,
8.7839772,
7.33890655
],
[
0.58318853,
11.14171538,
8.05941728
],
[
5.19136769,
4.39890999,
9.34189676
],
[
1.94793279,
1.44594677,
3.65011515
],
[
1.53803654,
2.79302622,
7.79315335
],
[
0.31263024,
6.44476228,
0.5922311
],
[
3.54599204,
11.1812605,
1.23851934
],
[
5.99705037,
0.79405709,
2.70009988
],
[
4.3806974,
1.9856628,
4.84309819
],
[
6.68854182,
6.91092618,
8.18225103
],
[
7.68265612,
11.3201336,
9.67045646
],
[
3.83822376,
6.40651439,
4.78060269
],
[
0.40192897,
1.03161987,
5.86925801
],
[
1.78716,
7.36966322,
3.04144147
],
[
8.66812586,
4.75995175,
3.08077461
],
[
10.83253669,
3.29961486,
10.09349409
],
[
3.3812641,
2.3744291,
1.48431736
],
[
7.85436736,
3.29497099,
11.01450253
],
[
11.19382168,
2.48380651,
1.4878413
],
[
3.90276674,
10.48995564,
3.89164339
],
[
7.75605677,
2.03904345,
5.34179173
],
[
5.46613933,
8.46717542,
10.47264216
],
[
6.58989372,
2.16040549,
8.0473981
],
[
3.96530326,
3.11589259,
7.10778971
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5624"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1233718889374099869785460
|
12337188893740998697854601048157869932288226203883066592374572814926040437857952585921085701595686317650712624919522870974181384319528994851290389617706929
| 2025-04-16T16:49:28
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.489791
|
[
[
0.26437315,
0.48117168,
-0.62812454
],
[
1.15211879,
-0.14822935,
-0.38066269
],
[
0.34727182,
-1.26218991,
-0.01444354
],
[
-0.39551949,
0.39163692,
-0.12615505
],
[
-1.43216238,
0.29703272,
-1.37283122
],
[
0.60410605,
-0.09178927,
0.56730139
],
[
-0.63356685,
0.46653478,
0.08134629
],
[
0.92621109,
-0.60374312,
-0.27169146
],
[
-0.7113764,
-0.0569901,
-0.18687198
],
[
0.15962939,
0.74340676,
-0.67014315
],
[
0.36890942,
-0.08472644,
0.7520365
],
[
-0.08004901,
-0.28503159,
-0.00085893
],
[
-0.67969035,
-0.44240217,
-0.96817028
],
[
0.54217232,
0.13963146,
0.73625845
],
[
-0.97115118,
0.28142895,
-0.30503963
],
[
-1.18131185,
-1.71449603,
0.73035558
],
[
0.41952223,
0.97472998,
-0.57709853
],
[
0.72455134,
-1.46883251,
1.71767606
],
[
-0.40728125,
-0.56208987,
-0.90506742
],
[
-1.02860248,
-0.37260837,
0.06736968
],
[
-0.44145256,
-0.4060151,
-0.63029438
],
[
0.00811429,
-1.74672479,
-0.19429876
],
[
1.13305137,
-0.12742722,
0.41076735
],
[
0.36947927,
0.0913815,
1.2037202
],
[
1.73576557,
0.07147347,
-0.05878349
],
[
1.10622509,
0.01877612,
0.03791719
],
[
-0.23196011,
-0.06195975,
-0.32828106
],
[
0.85406777,
1.404164,
0.95567054
],
[
0.43626371,
-0.42789973,
1.49910508
],
[
-0.71312369,
1.11488668,
1.38824739
],
[
-0.58092861,
0.67772469,
-0.48848404
],
[
1.84601946,
-0.04456947,
1.03707688
],
[
0.55824021,
0.09231765,
0.06181332
],
[
0.07532886,
-0.37016701,
-0.20084418
],
[
-0.2197197,
0.0887721,
-0.07930901
],
[
-1.38271711,
-0.61420718,
-0.48716568
],
[
-0.42665455,
0.26991606,
-0.02058222
],
[
-0.33386492,
0.32597499,
-0.33346839
],
[
-0.63593153,
-0.56415663,
0.90951655
],
[
0.14187828,
-0.8879055,
0.22310057
],
[
-0.28050965,
0.70822731,
-0.17507577
],
[
0.08526068,
-0.13112312,
0.13918476
],
[
0.49800127,
-0.57834812,
-0.83183742
],
[
0.28531501,
0.22265487,
-0.14563345
],
[
-0.17045068,
0.39220045,
-0.07937572
],
[
-0.65891895,
0.37295727,
0.6632462
],
[
-0.00799039,
-1.08897535,
0.10821067
],
[
0.48220687,
0.555283,
-0.18793582
],
[
0.58753766,
0.28112956,
-0.35310376
],
[
-0.54000846,
0.03569314,
0.26529567
],
[
-0.16168256,
-0.04310948,
-0.14449626
],
[
-0.51846156,
0.33489084,
0.22101211
],
[
-0.37292648,
-0.57908226,
0.45776305
],
[
0.24561816,
0.16015366,
0.38650124
],
[
-0.33529611,
-0.01940753,
-1.09485292
],
[
-0.65863875,
0.79684952,
-0.59157654
],
[
0.39370798,
0.24350803,
-0.69415295
],
[
0.09360287,
-0.08933524,
0.37466996
],
[
-1.21456891,
0.05471748,
0.07206699
],
[
0.49063441,
-0.54718095,
-0.77659738
],
[
0.3363934,
0.18483814,
-0.2637732
],
[
-0.55129678,
-0.1688652,
-0.05169348
],
[
-0.77026916,
-0.02314464,
-0.03972401
],
[
0.04901761,
-0.20253937,
0.27998285
],
[
-0.46783008,
0.78093923,
-0.88246542
],
[
0.18319096,
0.16274936,
0.20891169
],
[
0.46218091,
-0.38751356,
-0.9259606
],
[
-0.0782816,
-0.13285223,
0.27482709
],
[
0.89737946,
-1.02404185,
-0.00353368
],
[
0.25696212,
-0.29491949,
-0.52117128
],
[
0.25221096,
0.22954552,
-0.8669671
],
[
-0.084171,
-0.16769312,
0.16665778
],
[
-0.18469113,
0.39646295,
-0.20564453
],
[
0.49645292,
-0.79172593,
0.90257626
],
[
-0.30159612,
0.2370608,
-0.8131107
],
[
0.0733709,
0.65554857,
0.27990047
],
[
0.64023032,
0.6856264,
0.31045111
],
[
0.45440042,
0.80385964,
0.8021864
],
[
-0.66864236,
1.05322697,
0.87763634
],
[
-0.18199088,
-0.34574059,
-0.59966221
],
[
-0.35757611,
0.76348089,
0.91620157
],
[
0.4716654,
0.09125385,
0.25219213
],
[
0.44450498,
-0.31368668,
-0.24757216
],
[
0.33720567,
0.32104025,
-0.28394488
],
[
0.27325434,
0.2304399,
0.03185099
],
[
-0.57103582,
-0.62947153,
-0.62146261
],
[
0.05639958,
0.06157558,
-0.11973245
],
[
0.14057183,
-0.99630871,
0.5886129
],
[
-0.30440195,
1.24099586,
-1.50090199
],
[
-1.25430303,
0.3367892,
-0.14238045
],
[
0.58185763,
0.07208518,
0.42500237
],
[
-0.11542598,
0.98138906,
0.17717556
],
[
-0.38204334,
-0.30211562,
-0.07044595
],
[
0.8718771,
0.11136107,
0.14136969
],
[
-0.4482647,
0.25043129,
0.1915939
],
[
-0.10759648,
-0.44590522,
0.56572634
]
] |
[
[
0.028186843562509684,
-0.002813356193993965,
-0.0003974036331163521
],
[
-0.002813356193993965,
0.03228097096072668,
0.0012394947998981562
],
[
-0.0003974036331163521,
0.0012394947998981562,
0.029669755595524917
]
] | true
| null | null | null | null | null | 2.373364
| 0.943847
| null |
CO_7163684251382644229093628
|
7163684251382644229093628109387908719825347766233661506934830971220628889380659717062184486284925549602661154035768387422646961882145221858649714695465589
|
7153652823446247742088407588100776717813009871525767822995155287833367137888432799189159056603758197505688220902158218103677110289717307443666756289219057
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26720217,
1.51101624,
8.61445744
],
[
0.92748498,
10.37799317,
6.46640523
],
[
1.81385253,
5.77401818,
4.14294405
],
[
2.35062072,
6.99487476,
1.04549937
],
[
10.9651586,
5.21233925,
10.34703143
],
[
8.98802117,
8.69553442,
4.88271639
],
[
7.61377732,
0.36464002,
7.92443078
],
[
5.76295476,
2.7204908,
6.23231258
],
[
9.7529203,
2.38494167,
0.1492035
],
[
9.85733809,
0.89362005,
5.472859
],
[
1.40700563,
9.93038435,
9.68053523
],
[
5.91140417,
6.66500932,
4.5208529
],
[
4.45799564,
10.66857191,
6.05625192
],
[
6.27755691,
2.55987119,
9.98645362
],
[
5.31273788,
6.29360012,
9.57604641
],
[
10.92130236,
6.04350085,
7.18365385
],
[
7.24059527,
4.81752343,
1.31955011
],
[
4.02688594,
0.97446093,
2.90010146
],
[
8.37411687,
7.90859535,
8.24331391
],
[
10.12227443,
6.07567926,
2.15935297
],
[
2.45630051,
2.17108926,
5.86975561
],
[
4.18421002,
9.53387906,
0.19345877
],
[
0.66037881,
2.83447764,
3.13403959
],
[
9.4359718,
10.35492291,
10.94999762
],
[
2.75498475,
7.61752978,
6.8765675
],
[
2.91928693,
1.13362469,
11.07181227
],
[
2.878432,
4.19940691,
8.61917574
],
[
3.59718824,
4.05320449,
0.66431367
],
[
7.16092462,
8.08699885,
0.25913584
],
[
7.50915492,
10.84698651,
2.13478756
],
[
3.44548272,
8.5350894,
3.80818708
],
[
8.60197148,
3.90196212,
4.8565168
],
[
0.94856724,
5.2643215,
8.71225684
],
[
7.47567066,
7.52851055,
5.36173525
],
[
5.98000438,
0.44919121,
6.71070548
],
[
10.57747609,
10.30913771,
5.39367269
],
[
3.8269248,
8.20371147,
1.78443581
],
[
0.11773794,
4.92083625,
3.33804912
],
[
10.35566137,
2.40000658,
4.09627559
],
[
3.55977285,
6.25131042,
8.19318666
],
[
9.81368771,
7.64022842,
6.73473988
],
[
8.04929218,
9.76472048,
7.5037318
],
[
1.15938107,
6.50044804,
6.0664987
],
[
8.28442568,
8.79779393,
10.07504731
],
[
9.46117518,
1.07338105,
7.46445576
],
[
1.63646394,
8.8267602,
7.95483601
],
[
3.55707359,
6.00337316,
11.13508113
],
[
2.73670543,
0.11334615,
6.69117934
],
[
9.6984596,
4.57021145,
0.59026984
],
[
2.10209444,
3.79905864,
4.69981086
],
[
2.53192096,
3.28789195,
10.44796323
],
[
4.69209091,
1.55898068,
10.42450335
],
[
8.88197034,
0.62353635,
1.04071342
],
[
5.52053703,
3.77991634,
0.85171453
],
[
8.64433765,
9.37242276,
1.25154742
],
[
11.20618789,
9.54159449,
10.93628671
],
[
2.62460133,
5.08845956,
2.20927959
],
[
2.3330018,
8.53002373,
10.97964921
],
[
6.75453238,
4.3729472,
5.42105508
],
[
9.82505068,
7.51314179,
3.62663737
],
[
8.15044978,
10.30860329,
3.98370698
],
[
1.32076939,
0.75289195,
9.95949631
],
[
3.38202817,
10.64824499,
10.02456181
],
[
9.89343381,
6.4208448,
9.05262024
],
[
9.94619871,
4.52426219,
6.3514879
],
[
8.37199042,
6.72111836,
1.28665532
],
[
6.0823151,
9.66396304,
1.20810562
],
[
6.18867432,
5.86914868,
2.76400625
],
[
5.3660168,
8.45568794,
4.03473256
],
[
2.06595295,
9.03503598,
5.42073253
],
[
10.01578583,
0.8143593,
10.17768319
],
[
6.68641515,
6.05049809,
11.0316625
],
[
4.38887009,
8.84868933,
6.80744285
],
[
0.05832147,
10.8043184,
8.20728934
],
[
4.93021678,
4.21541511,
9.57119283
],
[
1.88614912,
1.33833314,
3.89391202
],
[
1.62425861,
2.68225209,
7.77754066
],
[
0.34429668,
6.24743005,
0.5971419
],
[
3.56708936,
11.10755078,
1.23230814
],
[
6.00316141,
0.85200774,
2.67027234
],
[
4.4366732,
1.65300486,
4.92033208
],
[
6.71207012,
6.8590519,
8.25692127
],
[
7.14148764,
0.6142877,
9.77723295
],
[
3.64529261,
6.62924476,
4.96304608
],
[
0.38950929,
1.15091121,
6.22534841
],
[
1.76914329,
7.49805921,
3.0917526
],
[
8.63439461,
4.61802374,
2.98516226
],
[
10.6255408,
3.30385109,
9.70022169
],
[
3.11836663,
2.24550254,
1.65584132
],
[
7.84477724,
3.03986972,
11.26040126
],
[
0.00964179,
2.38839923,
1.33370808
],
[
3.89846231,
10.49205705,
4.0657139
],
[
8.08654816,
2.0593928,
5.37336673
],
[
5.29007708,
8.16196479,
10.4525236
],
[
6.76974298,
2.51858098,
7.97777767
],
[
3.98964503,
3.44832088,
6.8783876
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3848"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1233788460086197205565060
|
12337884600861972055650602203129321846670965125581744767199326471320060343701412028494609159056157831749650673025414854299281532182287725087075703475644867
| 2025-04-16T20:48:21
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.477189
|
[
[
0.5766037,
1.21003878,
-0.11788536
],
[
0.01366059,
0.62022887,
-0.06711626
],
[
0.41046687,
-0.36216849,
0.39758232
],
[
-0.96664814,
-0.59837718,
0.557186
],
[
-0.99175323,
-0.34094327,
-0.20878604
],
[
0.15437883,
-0.08955212,
0.18759372
],
[
-0.72738403,
0.64419567,
0.30262567
],
[
-0.57376185,
0.10515948,
-0.3764453
],
[
-0.06949196,
-0.21054811,
-1.6146955
],
[
0.32119731,
1.18935198,
-1.15680414
],
[
0.81874737,
0.0218161,
0.97557053
],
[
1.21441971,
0.21961716,
0.19255068
],
[
1.25917153,
0.10706527,
-1.02175524
],
[
-0.49620469,
-1.03654771,
0.26791056
],
[
0.91825703,
-0.14927757,
-1.05673757
],
[
-0.20201629,
0.53894306,
-0.53354731
],
[
0.22996264,
0.73159996,
0.02825714
],
[
0.72089191,
0.18080205,
1.2520764
],
[
0.33465431,
0.31871402,
0.5467152
],
[
-1.65589286,
1.66926093,
-0.61855012
],
[
-0.49287675,
0.04580329,
0.31787162
],
[
1.23755563,
-0.38796285,
-0.0507665
],
[
-1.13903542,
-0.85887235,
0.20563418
],
[
0.05725335,
-0.75002584,
-0.45578617
],
[
0.05208738,
0.03256256,
1.13801278
],
[
-0.08422443,
0.67418994,
0.26011597
],
[
-1.14978692,
0.17779121,
-0.59529852
],
[
-0.54443609,
-0.73328811,
-0.24512378
],
[
-0.21770969,
0.49639997,
0.01381958
],
[
-0.51729152,
0.58411366,
-0.34237001
],
[
0.19507047,
-0.31323599,
-0.27458577
],
[
0.8668817,
-0.49807523,
-0.71879504
],
[
1.13483728,
-0.38456468,
0.32305884
],
[
-0.36384204,
0.05417503,
0.02653385
],
[
-0.70204721,
-0.07188804,
-0.66141935
],
[
-0.10225039,
-0.60448717,
-0.31351968
],
[
-0.72493326,
-0.40110214,
0.77623436
],
[
0.26168443,
0.22763649,
0.16481555
],
[
-0.16811285,
-0.70940273,
-0.02288036
],
[
-0.28583247,
-0.6399619,
0.06328869
],
[
-0.49166152,
0.18342048,
-1.1469145
],
[
0.06678364,
-2.07836533,
0.11845844
],
[
0.46519173,
0.54601406,
-0.00041691
],
[
0.56565733,
0.36217688,
-0.01359523
],
[
-0.65617644,
0.53158508,
0.05734915
],
[
0.86332017,
-0.50922252,
0.28205288
],
[
0.15648884,
0.12869357,
-0.2215017
],
[
0.89732048,
-0.35928793,
0.64564399
],
[
0.05856001,
-0.5153914,
0.03561101
],
[
0.27015786,
0.70337197,
0.25410948
],
[
0.31281097,
0.09163152,
-0.03734389
],
[
0.23331416,
0.25831434,
-0.0172416
],
[
-0.25517477,
-0.18048428,
0.60679801
],
[
-0.01272613,
0.52337416,
-0.32673516
],
[
0.18428477,
1.1439941,
-0.31088163
],
[
-0.50349645,
0.17060125,
-0.14006733
],
[
0.07752317,
0.02510703,
0.16338764
],
[
0.1150164,
-0.03851371,
-0.33363298
],
[
0.0285646,
0.08746697,
0.25075025
],
[
0.70159946,
-0.52929401,
0.02986012
],
[
-0.59968769,
-0.76261178,
-0.74927216
],
[
0.557358,
-0.01787666,
0.36933715
],
[
-1.1261774,
-0.55516012,
-0.47680823
],
[
-0.6724655,
-0.04251961,
0.61562996
],
[
-1.33947854,
-0.73917114,
-0.45230182
],
[
0.36655583,
-0.89627777,
-0.08527712
],
[
0.22126218,
0.29731166,
0.38691854
],
[
-0.13966693,
-0.19947786,
0.24316941
],
[
-0.30739442,
0.64652023,
-0.02776998
],
[
-0.17869797,
0.30656919,
-0.22272035
],
[
0.47363717,
-0.54864332,
0.3175719
],
[
0.0071112,
-0.96789156,
-0.3603097
],
[
-0.15638853,
0.81124639,
-0.07747914
],
[
-0.12900946,
-1.01568357,
-1.21272893
],
[
0.75375893,
-0.19972304,
-0.69696213
],
[
1.04785591,
-0.65309309,
0.03497032
],
[
0.63642018,
0.29913232,
-0.0090376
],
[
0.85928693,
0.03709474,
0.76052234
],
[
0.27757433,
-0.98875955,
-0.74304207
],
[
0.28444354,
-0.48570176,
0.14260135
],
[
-0.26468357,
0.30364652,
0.47396067
],
[
0.06694058,
-0.15174612,
0.79241377
],
[
-0.25364096,
0.03103438,
0.05078479
],
[
-0.52939519,
-0.188798,
0.09502623
],
[
-0.51117331,
-0.42498497,
0.13409957
],
[
-0.15277412,
0.69338108,
0.26201717
],
[
-0.12039762,
0.52134509,
-0.35188378
],
[
-0.2109611,
0.26842618,
1.05214665
],
[
0.03249229,
0.80019277,
-0.31003725
],
[
0.24309227,
0.82481328,
0.61142002
],
[
0.14868461,
0.68343863,
0.36111175
],
[
-0.07090614,
-0.03048056,
0.17893738
],
[
-0.15995093,
0.53256395,
0.53439239
],
[
-0.80147619,
0.34946588,
0.69804543
],
[
-0.0831302,
0.26692838,
-0.32490311
],
[
0.10044336,
-0.0957585,
0.51777351
]
] |
[
[
0.05073026270937333,
0.005000961227357838,
-0.0036411644660543536
],
[
0.005000961227357838,
0.04211598600552991,
0.0012339262128371708
],
[
-0.0036411644660543536,
0.0012339262128371708,
0.039591230989456716
]
] | true
| null | null | null | null | null | 2.431258
| 0.893243
| null |
CO_9032731195435511879681343
|
9032731195435511879681343168605826795188453826523338204485099212909663858431272372986435527439926283336696337918542491955582550910196455336713273524243602
|
4988039906953782471757998431482458312153282635718919879335689786217110762115211678909592121895182083679864911509014856764728721222189342465127033774206548
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00805792,
1.49615164,
8.32017937
],
[
1.04679864,
10.21027072,
6.30359505
],
[
1.97128265,
5.65793163,
3.90377383
],
[
2.26955031,
7.36125613,
0.68468454
],
[
11.28438151,
5.10777395,
10.19938653
],
[
9.0927827,
8.47387175,
4.80938258
],
[
7.85786162,
0.45036541,
8.28487297
],
[
5.91339681,
2.47893106,
6.4432942
],
[
9.74102937,
2.37157031,
0.14627402
],
[
9.81873128,
0.71734084,
5.34173213
],
[
1.23078024,
9.92781164,
9.61966507
],
[
5.73719793,
6.29448066,
4.42837521
],
[
4.46972739,
10.59144542,
6.1294057
],
[
5.89076094,
2.54852838,
10.36796583
],
[
5.07933418,
6.68216385,
9.75430477
],
[
10.9373995,
6.07490138,
7.08231261
],
[
7.18724226,
4.68612873,
1.34291459
],
[
4.04453976,
1.14796564,
2.98441111
],
[
8.36405407,
7.89445596,
8.39203852
],
[
10.2301014,
5.75634793,
2.09495252
],
[
2.48728751,
2.13350336,
5.90002466
],
[
4.66468359,
10.28844337,
11.32541578
],
[
0.93674802,
2.68648538,
3.04148293
],
[
9.35604295,
10.3243764,
11.31412237
],
[
2.86803611,
7.4704781,
6.54344312
],
[
2.22488831,
1.19802198,
0.10168997
],
[
2.95232877,
4.23199398,
8.66718131
],
[
3.58888663,
4.2514287,
0.56089447
],
[
7.21839717,
8.01013011,
0.61017065
],
[
7.54655411,
10.97126783,
2.46303344
],
[
3.47576989,
8.84744014,
3.26311614
],
[
8.57574504,
3.83325598,
4.92868661
],
[
0.89647646,
5.22925257,
8.35383754
],
[
7.40869092,
7.42679441,
4.87272939
],
[
6.03677766,
0.34899708,
6.97254614
],
[
10.6239686,
10.13283856,
5.38067996
],
[
3.51434044,
8.90811034,
1.18022495
],
[
0.27993927,
4.71591174,
3.05519735
],
[
10.47044151,
2.28059424,
4.13945704
],
[
3.5857199,
6.30412222,
8.20134008
],
[
9.65029054,
7.73531984,
6.74001152
],
[
8.07684893,
9.9322058,
7.9429589
],
[
1.15907528,
6.36086106,
5.75177771
],
[
8.33712079,
8.64030048,
10.38423552
],
[
9.52410891,
0.99581657,
7.3371874
],
[
1.40931131,
8.70476948,
7.59318269
],
[
3.73854116,
6.28614369,
0.00630875
],
[
2.7402407,
0.09952648,
6.52731777
],
[
9.92679322,
4.3684437,
0.49964295
],
[
2.02428127,
3.65579442,
4.61980021
],
[
1.85345067,
4.36579156,
10.56850603
],
[
3.55153763,
2.35052159,
10.55280236
],
[
8.91160392,
0.59066921,
1.24245466
],
[
5.45134497,
3.50860531,
0.90974223
],
[
8.61618836,
9.2622976,
1.61672945
],
[
11.21627346,
9.8796036,
11.10881946
],
[
2.82091504,
5.12016622,
2.15835631
],
[
1.81960409,
8.17082949,
10.33551653
],
[
6.65995611,
4.25053865,
5.48788006
],
[
9.94852795,
7.33683177,
3.53308893
],
[
8.47034215,
10.69378322,
4.27165954
],
[
0.79892267,
0.83397744,
10.0517277
],
[
3.01087502,
10.85228353,
10.29594274
],
[
10.03772584,
6.41331564,
8.93591691
],
[
9.99061859,
4.71577114,
6.10020491
],
[
8.3072357,
6.53573121,
1.49159988
],
[
6.19793928,
9.73804698,
1.3433893
],
[
6.06452419,
5.29609829,
2.8160686
],
[
5.06739022,
7.78021511,
3.34325278
],
[
2.35578949,
8.98313236,
5.11927673
],
[
8.92964396,
0.60326552,
9.99958842
],
[
6.41389616,
6.2192564,
11.29405207
],
[
4.48817847,
8.69723329,
6.69493599
],
[
0.21764498,
10.81920146,
8.15345018
],
[
4.61390941,
4.4633339,
9.86615463
],
[
1.95512773,
1.24815683,
3.97340004
],
[
1.65291977,
2.65583068,
7.82778201
],
[
0.09866997,
6.40590317,
0.48220473
],
[
3.45133013,
0.12046632,
1.41585526
],
[
6.01090301,
0.97392674,
2.58904127
],
[
4.51543024,
1.70368115,
5.05030549
],
[
6.68444075,
6.96762288,
8.33433372
],
[
5.80448969,
0.55306201,
10.57441915
],
[
3.75590698,
6.2509157,
5.05554631
],
[
0.48291079,
1.12191526,
6.17901519
],
[
1.9884936,
7.44053681,
2.80667345
],
[
8.66034234,
4.25767706,
2.95041373
],
[
10.55402188,
3.01261331,
9.61452576
],
[
2.78548866,
2.47564674,
1.82802274
],
[
7.70377961,
2.92216169,
11.21936008
],
[
0.22269253,
1.88520378,
1.1510926
],
[
4.28972632,
10.57628988,
4.06009116
],
[
8.00907182,
1.96002312,
5.38869516
],
[
5.47077833,
8.57288773,
10.3667325
],
[
6.65716848,
2.3601346,
8.42976105
],
[
4.05989708,
3.2721049,
7.0658255
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_683"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1233982043966135990246223
|
12339820439661359902462239221755658507111889209211709980811562634044561647177169151998110532332925680474591983651493501758297149538418332108022345969999657
| 2025-04-16T20:36:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.323586
|
[
[
0.07917495,
1.53747584,
0.29665424
],
[
0.82376335,
0.79115349,
-0.85813286
],
[
0.40941804,
-0.08637913,
1.36945313
],
[
-0.27210398,
-0.19346231,
1.72760098
],
[
0.08328567,
-1.02609606,
-0.28141864
],
[
0.10585476,
-0.13026228,
0.08968562
],
[
0.04038775,
0.33798882,
0.09857426
],
[
0.20991336,
0.04003714,
0.11144295
],
[
0.83547142,
0.89199069,
-1.92856641
],
[
-1.67512395,
1.01698149,
-0.83686738
],
[
1.41837458,
0.99010428,
-0.50044926
],
[
-0.61171158,
-0.22619689,
0.92982032
],
[
-0.8236773,
0.16219839,
-0.4902027
],
[
0.12422199,
-0.58873093,
-0.67434027
],
[
1.50719061,
-0.87083914,
-1.50337632
],
[
1.37429668,
0.30384077,
0.2820808
],
[
-0.63062538,
-0.46856913,
-0.15084436
],
[
-0.39710104,
-1.01000724,
-0.7838354
],
[
1.70484578,
-0.50654768,
-0.15731577
],
[
-0.81584282,
0.40925609,
-1.30253959
],
[
0.17941769,
0.04920646,
0.18658833
],
[
-0.38391216,
1.48760851,
-0.65050071
],
[
1.15784703,
-0.2671093,
0.04207134
],
[
-0.22551067,
0.52278842,
-0.97644781
],
[
-0.71034497,
0.47445797,
-0.17522894
],
[
0.85735549,
-0.20382906,
0.60582023
],
[
-0.37768304,
-0.16629763,
-0.5960467
],
[
-1.07998116,
-0.68444593,
-0.05165718
],
[
-0.0733624,
-0.2277693,
-0.72507186
],
[
-0.21986211,
0.10094406,
-0.11568738
],
[
-0.62286229,
-0.64796619,
1.82262349
],
[
0.17855303,
-1.9328729,
0.48153807
],
[
-1.28041091,
0.75838839,
-0.03242495
],
[
0.27435366,
-0.51501762,
0.71636376
],
[
-0.44529207,
-0.47539858,
0.24741578
],
[
0.92380415,
-0.98949002,
0.1505044
],
[
-0.37303531,
-0.53835464,
-1.43457149
],
[
-0.09377238,
-0.57496266,
-0.15722433
],
[
-0.05316338,
0.19492427,
0.02693383
],
[
0.41172907,
-0.50191904,
0.24109091
],
[
-0.27903297,
-0.35950118,
-0.60083799
],
[
-0.24578508,
2.14168566,
-0.77100941
],
[
-0.00784282,
-0.08748182,
-0.31313457
],
[
-0.01291825,
-0.11657135,
0.96130814
],
[
-0.81489778,
-0.27191959,
1.95656161
],
[
0.01843446,
0.31400387,
-0.22807006
],
[
-1.01668873,
0.22924915,
0.88907533
],
[
0.20309517,
-0.4948776,
-0.08915702
],
[
-0.03507595,
0.90971025,
0.976253
],
[
-0.70264194,
-0.1796207,
-0.17897872
],
[
0.54994682,
0.14540269,
0.43526515
],
[
0.9988226,
0.97019346,
-0.14125187
],
[
-0.90380138,
-1.15889795,
0.72218447
],
[
-0.04362655,
-0.17771513,
-0.28644685
],
[
-0.76632515,
0.00787199,
0.73148462
],
[
-0.45707061,
0.25074388,
0.58956414
],
[
0.2405244,
0.03661716,
-0.70904058
],
[
0.0217686,
-0.33834901,
-0.81472133
],
[
0.20787344,
0.27694828,
-0.03938142
],
[
-0.26145503,
0.50514798,
0.48559771
],
[
-0.59948142,
0.02868437,
-0.39206285
],
[
-0.20266253,
-0.71378876,
0.24202925
],
[
-0.47970665,
0.02951426,
0.31571717
],
[
0.19125323,
-0.31538868,
-0.51087661
],
[
-0.33657668,
-0.17146846,
0.08244381
],
[
-0.03341678,
-0.08608308,
0.25847112
],
[
0.27941247,
0.50510671,
-0.23838808
],
[
0.33019922,
0.19551187,
-1.2393122
],
[
-0.20175159,
-0.48994336,
-0.85240829
],
[
-0.53201602,
0.19153246,
0.86254839
],
[
-0.24777972,
-0.59144456,
0.38024422
],
[
0.50549852,
0.11141177,
0.37902015
],
[
-0.32391808,
-0.84978572,
-0.12792595
],
[
0.58747597,
-1.17856357,
-0.20251405
],
[
-0.14248178,
-0.25317127,
0.34462197
],
[
-1.00271371,
0.38539668,
-0.95803677
],
[
0.24459026,
-0.36603347,
-0.18146489
],
[
0.20746242,
-0.59900974,
0.77251643
],
[
0.12150209,
0.26975256,
0.56930769
],
[
1.07141049,
-0.0268113,
-0.13008235
],
[
0.59669636,
-0.14247898,
-0.13227264
],
[
-0.38577725,
-0.34454879,
-0.19438539
],
[
0.38171709,
-0.10424863,
0.18362305
],
[
0.55369805,
-0.17184672,
0.14264812
],
[
0.28361435,
-0.42711905,
-0.12676199
],
[
-0.20705299,
0.41433777,
-0.75099444
],
[
0.45793297,
0.34598513,
0.01858945
],
[
0.19441751,
0.00235635,
0.04930006
],
[
0.17910006,
0.82273946,
0.46771903
],
[
-0.09977014,
0.56651069,
0.47272939
],
[
0.26118485,
0.17944473,
-0.21434497
],
[
0.33129787,
0.91661443,
1.18338762
],
[
0.4812228,
1.18116503,
-0.63220249
],
[
-0.39144048,
0.64612383,
0.30864312
],
[
0.15208047,
-0.04233708,
0.03043531
],
[
-0.47695855,
0.23885475,
1.10881506
]
] |
[
[
0.044945701057629614,
0.0024288360655624415,
0.006780632084479859
],
[
0.0024288360655624415,
0.03851512227733538,
0.00894579618996273
],
[
0.006780632084479859,
0.00894579618996273,
0.02799452627613826
]
] | true
| null | null | null | null | null | 2.300027
| 0.984887
| null |
CO_9771458569632983030866347
|
9771458569632983030866347488235948553997388607244983529668913267504028470958454328375718979203286216289268814831460688624118380103044631689301108869143380
|
11980697884274435065159774042347059109814479873604673233349261825560404141218108444061915541274205281592775989008624243839530615131617275110549998899888663
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24112471,
1.41331834,
8.30360684
],
[
1.115332,
10.21227265,
6.43101874
],
[
1.99176591,
5.66249495,
3.96951785
],
[
2.16688871,
7.17150642,
0.76750866
],
[
11.11765051,
5.15483997,
10.15680294
],
[
9.32860867,
8.54618171,
4.7198448
],
[
7.8637616,
0.33869716,
8.09824785
],
[
5.73344649,
2.57667767,
6.63113906
],
[
9.65738987,
2.31327037,
0.06400619
],
[
9.99995369,
0.66133332,
5.12472976
],
[
1.33560023,
9.78919209,
9.62614432
],
[
5.91492222,
6.66268472,
4.45560941
],
[
4.66503673,
10.79081901,
5.93915409
],
[
5.76244459,
2.41673455,
10.54687372
],
[
4.98723693,
6.59940816,
9.86381383
],
[
10.75448254,
6.04320515,
6.93904069
],
[
7.31500641,
4.71976436,
1.30518412
],
[
4.07314948,
1.19791865,
3.09232656
],
[
8.22810671,
7.80171067,
8.4590476
],
[
10.26923378,
5.76222276,
2.15415679
],
[
2.45188788,
2.14564354,
5.98905839
],
[
4.65891481,
10.08558867,
0.2322183
],
[
0.96425017,
2.66082508,
2.97107759
],
[
9.47100266,
10.28459495,
11.15525714
],
[
3.06344787,
7.5919421,
6.64733296
],
[
2.1641013,
1.14390309,
0.135387
],
[
2.70950136,
4.30275111,
8.67642963
],
[
3.57497371,
4.20473656,
0.56616056
],
[
7.30356016,
8.03698659,
0.62522162
],
[
7.62729914,
11.04189727,
2.37947562
],
[
3.45115429,
8.8070845,
3.30503344
],
[
8.20125567,
4.06691664,
4.68101491
],
[
0.87544688,
5.19246371,
8.29346587
],
[
7.47579936,
7.8663964,
4.66262161
],
[
6.3369105,
0.45476558,
6.63200101
],
[
10.69040826,
10.08552295,
5.37136593
],
[
3.39488154,
8.83630874,
1.37323734
],
[
0.32346152,
4.69520676,
3.14243898
],
[
10.80701834,
1.67849827,
3.68275955
],
[
3.48061271,
6.39638838,
8.25267235
],
[
9.6076281,
7.7683789,
6.69036259
],
[
7.89185481,
9.67745552,
8.09610985
],
[
1.1413297,
6.50861099,
5.90572342
],
[
8.43247777,
8.6178563,
10.32735313
],
[
9.39383595,
1.01575454,
7.01252914
],
[
1.74032522,
8.78365171,
7.76590238
],
[
3.77589707,
6.22167787,
0.07173894
],
[
2.90688537,
0.12249443,
6.69230108
],
[
9.92542303,
4.31568379,
0.30561702
],
[
2.21309311,
3.75786099,
4.74543837
],
[
1.77479946,
4.42462411,
10.52746292
],
[
3.52690514,
2.29589876,
10.66663977
],
[
9.00286946,
0.64529136,
1.07122153
],
[
5.45060311,
3.71238395,
1.0529064
],
[
8.80890833,
9.36324877,
1.41368939
],
[
11.31266505,
9.88014686,
11.04743221
],
[
2.80267219,
5.10389574,
2.2123363
],
[
1.86424162,
8.10981102,
10.49128664
],
[
6.56834423,
4.19639064,
5.90896175
],
[
10.1850338,
7.22015008,
3.51823305
],
[
8.67610186,
10.54669517,
4.05250636
],
[
1.05035283,
0.91784659,
9.8545747
],
[
3.06946715,
10.59244526,
10.2998136
],
[
9.86119626,
6.35642384,
8.95702817
],
[
9.69340696,
4.88318702,
5.7766531
],
[
8.41181754,
6.52077247,
1.4387209
],
[
6.31167529,
9.64482392,
1.54064392
],
[
6.57034458,
5.12786567,
3.45202746
],
[
5.22079076,
7.98305702,
3.31320239
],
[
2.35329869,
9.08220079,
5.11923935
],
[
9.16790964,
0.6344679,
9.75462291
],
[
6.46483519,
6.09189525,
11.31229741
],
[
4.63972878,
8.97308067,
6.64489778
],
[
0.05412738,
10.70842542,
8.16241729
],
[
4.60132285,
4.43632652,
9.77348989
],
[
2.25227127,
1.25358549,
4.09877262
],
[
1.53839886,
2.7425184,
7.83653703
],
[
0.13803007,
6.43939173,
0.49308824
],
[
3.46792214,
0.06588134,
1.40465169
],
[
6.03811421,
0.89477283,
2.71746117
],
[
4.48877407,
1.68998802,
5.18331317
],
[
6.56572948,
6.90268031,
8.54381791
],
[
5.66141672,
0.48494184,
10.87738619
],
[
3.7632576,
6.52839181,
4.99781873
],
[
0.47920172,
1.08149505,
6.21471529
],
[
1.91408938,
7.42033951,
2.92617869
],
[
8.82270104,
4.22483393,
2.69671993
],
[
10.46572185,
2.98410227,
9.57068062
],
[
2.7810178,
2.43936057,
1.79260691
],
[
7.64955808,
2.94507355,
11.3149756
],
[
0.29050181,
1.97694765,
1.07890308
],
[
4.26835504,
10.56068592,
3.890171
],
[
8.27969933,
2.11057303,
4.9664693
],
[
5.53209601,
8.41125321,
10.6790778
],
[
6.47551102,
2.11684201,
8.59199785
],
[
3.9503001,
3.28166568,
7.08288747
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_361"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6842993986749572648322640
|
6842993986749572648322640122763787621607385464660656718268893413309184670760625896436862176545854072295182500885846889010816663623019158676900726806565005
| 2025-04-16T18:18:40
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.887487
|
[
[
0.28331545,
0.36267987,
-0.75484326
],
[
0.44719529,
0.50601558,
0.39868576
],
[
0.32224259,
0.38318876,
0.3171246
],
[
-0.16304719,
-0.23819826,
1.22204152
],
[
1.50753018,
0.00824327,
0.86978642
],
[
-0.20067162,
0.39919761,
-0.44092007
],
[
0.27677871,
-0.54265115,
-1.0785032
],
[
-0.49340994,
1.03793946,
-0.43560882
],
[
-0.13293589,
-1.83745893,
-0.68539464
],
[
0.22525092,
1.59779297,
-1.10069277
],
[
-0.61809083,
-0.2610223,
-0.25903188
],
[
0.14358742,
0.06207234,
-0.16335013
],
[
0.65051033,
0.63389564,
0.26480461
],
[
1.07686181,
0.56502844,
-0.27025215
],
[
0.75094736,
1.07492603,
-1.00451149
],
[
-0.43480668,
-0.86178957,
-0.7634583
],
[
-0.40546087,
-0.76713175,
0.09252099
],
[
0.69839801,
0.38893677,
-0.06108271
],
[
-0.523257,
0.1212555,
0.59268025
],
[
0.30262379,
0.39992221,
0.45694867
],
[
-0.13338254,
-0.05692894,
0.4512575
],
[
0.29424167,
-0.86303046,
-0.23537952
],
[
0.48584177,
-0.67460635,
1.5059513
],
[
0.84425672,
-0.5724142,
-1.01656988
],
[
-0.27277388,
0.02976407,
0.37548131
],
[
-0.58119616,
1.44239704,
-0.80739767
],
[
-0.7496407,
-0.42995927,
-0.08238483
],
[
0.97170163,
-1.13477286,
-0.45189627
],
[
0.42194312,
-0.10796867,
-1.23344181
],
[
0.16464639,
0.58818213,
-0.23432569
],
[
0.27538255,
0.09263517,
-0.12538762
],
[
0.95702518,
0.52920202,
-0.87467631
],
[
-0.04577953,
-0.83706556,
0.49452924
],
[
-0.10346956,
-0.28556467,
-0.17884197
],
[
0.17109736,
-0.93272759,
0.55226872
],
[
0.01976624,
0.03806412,
-0.15385187
],
[
-0.58657733,
-0.06338963,
0.2235698
],
[
0.35302746,
1.04803769,
-0.18404591
],
[
-0.00410909,
-0.968755,
-0.12469535
],
[
-0.1930064,
-0.06685982,
-0.31045402
],
[
-0.00583654,
-0.43559869,
-0.595685
],
[
0.16530454,
-0.21121907,
0.37579385
],
[
0.34622813,
0.0976933,
-0.46540817
],
[
-0.66308204,
0.20920469,
0.79034337
],
[
-0.9528306,
0.16494524,
1.37552533
],
[
0.86560991,
-0.40261066,
-0.98706282
],
[
-0.55054587,
0.05835175,
-0.04756348
],
[
-0.2734243,
-0.34036952,
-0.21741743
],
[
-0.40580432,
-0.3352651,
0.35058681
],
[
0.38267524,
0.59367095,
-0.07266464
],
[
-0.09440466,
0.38163008,
-0.33982416
],
[
-0.48781125,
-0.68463306,
0.56861645
],
[
-0.30398483,
-0.2781146,
0.2619048
],
[
-0.62658529,
-0.18123541,
-0.63735482
],
[
-0.36548482,
-0.75510574,
0.25347653
],
[
0.99936653,
0.65771083,
0.277693
],
[
-1.44996903,
0.81438667,
1.35658897
],
[
-0.61944178,
-0.65900536,
0.00160301
],
[
-0.62359086,
0.00674398,
0.2600396
],
[
-0.49052456,
-0.39602325,
0.49167202
],
[
0.36316049,
-0.04627594,
0.72417508
],
[
0.11860983,
-0.4150573,
0.57233743
],
[
0.64545892,
-0.17062773,
0.98474691
],
[
-0.82632951,
0.3356234,
-0.90549401
],
[
-0.18335779,
0.80062788,
0.94662793
],
[
-0.14703572,
0.04511225,
0.59288225
],
[
-1.31080804,
-0.63134582,
-0.3782385
],
[
-0.03723207,
0.59175531,
0.89730214
],
[
-0.37633945,
-0.36098839,
-0.35989847
],
[
-0.25006887,
0.03363342,
0.41451204
],
[
-0.13735157,
0.82405211,
0.24323374
],
[
0.08757803,
0.87029059,
-0.36999281
],
[
-1.09694202,
-0.73868358,
0.64227907
],
[
-0.48210493,
1.23269452,
-0.68104952
],
[
0.83818595,
-0.79592226,
0.36496945
],
[
0.2805264,
0.14590846,
0.59361332
],
[
-0.00990208,
-0.30380993,
-0.14185569
],
[
0.72187325,
0.33022187,
-0.24388541
],
[
0.41875184,
0.25295351,
0.52369353
],
[
-0.19486295,
0.2605107,
-0.05765954
],
[
0.4154601,
-0.29640844,
-0.76498347
],
[
-0.24404351,
-0.0608287,
0.27072271
],
[
0.43635597,
-0.12805033,
0.47991216
],
[
0.08626713,
0.11102622,
0.13482602
],
[
-0.17864326,
-0.52006783,
0.08522078
],
[
0.52798292,
-0.35581149,
-0.74050213
],
[
0.19107679,
-0.12709263,
-0.18324396
],
[
0.11916738,
0.45197026,
0.04049671
],
[
0.32014129,
0.24495065,
-0.8061716
],
[
-0.59795818,
0.48951768,
-0.46686274
],
[
-0.54090758,
-0.06142499,
-1.30802119
],
[
-0.27932892,
-1.31490868,
-0.14261857
],
[
-0.19604681,
0.40572457,
0.30701866
],
[
0.3451059,
-0.54579882,
-0.03537202
],
[
-0.37304404,
1.26833139,
0.5159031
],
[
0.69980126,
0.20900752,
0.39252135
]
] |
[
[
0.032877359010330655,
0.000591317753424055,
0.0016331402144000129
],
[
0.000591317753424055,
0.024429710246587067,
0.010990642330810875
],
[
0.0016331402144000129,
0.010990642330810875,
0.0286236149339772
]
] | true
| null | null | null | null | null | 2.146152
| 0.924553
| null |
CO_5560127882163886111016653
|
5560127882163886111016653304360036549686211665591358772551634784067884420921983285373105965991861636606422777115891646093212505136882617622675383696689530
|
7132558325647863702955169853198742157913611341703965465072269098393192746580424358223002007825891497625812535101166080304450396470186109814364828924496815
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28107158,
1.47851561,
8.69012173
],
[
1.09275583,
10.30065085,
6.46453212
],
[
1.94364229,
5.59911155,
4.05397229
],
[
2.30575853,
7.10409627,
0.921337
],
[
10.78326843,
5.30348595,
10.13727329
],
[
9.28587734,
8.52278143,
4.82474602
],
[
7.55163371,
0.26932382,
7.89459158
],
[
5.85969281,
2.36509253,
6.16148124
],
[
9.73571819,
2.58781825,
0.21294435
],
[
9.74415044,
0.49500497,
5.40272874
],
[
1.31088017,
9.99559249,
9.82256294
],
[
6.01531881,
6.48083648,
4.50108193
],
[
4.42226518,
10.37365395,
5.87855946
],
[
6.13738702,
2.8726094,
10.09308917
],
[
5.22524882,
6.42978643,
9.68109083
],
[
10.97832988,
6.0584,
7.09009555
],
[
7.38822193,
4.97675959,
1.26238708
],
[
3.79835632,
1.01966153,
3.02868654
],
[
8.3079541,
7.93273444,
8.13196505
],
[
10.19607173,
6.04253376,
2.10272584
],
[
2.34426145,
2.11417922,
5.95689141
],
[
4.24755308,
9.70649849,
0.22271949
],
[
0.4360819,
2.77595507,
3.29162526
],
[
9.07225118,
10.64864731,
10.9368831
],
[
2.96170499,
7.61910674,
6.94198116
],
[
3.0056215,
1.18662966,
11.09587749
],
[
2.91085785,
4.19896064,
8.59885426
],
[
3.71881596,
4.20063537,
0.7480957
],
[
7.2428869,
8.20713571,
0.40031621
],
[
7.47828314,
11.04571669,
2.34537831
],
[
3.50707673,
8.46347349,
3.67002853
],
[
8.57825249,
3.74447048,
4.90263736
],
[
0.93133318,
5.51846463,
8.65307115
],
[
7.72960839,
7.31795741,
5.07582757
],
[
5.85972295,
0.35343532,
6.45699865
],
[
10.68682608,
9.99879162,
5.46601867
],
[
3.94034222,
8.27140497,
1.70779513
],
[
0.1963767,
4.80663278,
3.12650895
],
[
10.10029057,
2.32013993,
4.32780131
],
[
3.62410012,
6.2028494,
8.23548417
],
[
9.92405363,
7.75365717,
6.73223083
],
[
7.93739734,
9.71202017,
7.21123837
],
[
1.30949252,
6.40576075,
6.00665715
],
[
8.30818455,
8.62782087,
10.02501998
],
[
9.50269006,
0.86036861,
7.29956649
],
[
1.6826007,
8.75825674,
8.08581355
],
[
3.58507559,
6.06025136,
11.09028896
],
[
2.87901592,
0.11592283,
6.61736845
],
[
9.68412681,
4.70387206,
0.46794638
],
[
1.73925344,
3.6932455,
4.82227912
],
[
2.69812955,
3.30241405,
10.46382958
],
[
4.86842518,
1.57702719,
10.48705834
],
[
8.73522569,
0.83546512,
1.14058693
],
[
5.65387384,
3.88278527,
0.90041381
],
[
8.5928351,
9.58263805,
1.22338227
],
[
10.79137926,
9.67316037,
10.54931048
],
[
3.00911316,
5.23416733,
2.20283681
],
[
2.35816303,
8.74488425,
11.13739769
],
[
6.673366,
4.29857753,
5.3458911
],
[
10.23143602,
7.61433213,
3.38166268
],
[
8.52287603,
10.45944392,
4.03995186
],
[
1.24534563,
0.87170938,
10.09787058
],
[
3.29982763,
10.76204478,
9.98374439
],
[
9.75342673,
6.31878685,
8.89096975
],
[
9.98267454,
4.65821736,
5.99320262
],
[
8.47762319,
6.8181946,
1.25278676
],
[
6.21616389,
9.91582044,
1.16080021
],
[
6.21114308,
5.88929954,
2.66535067
],
[
5.38970814,
8.44509254,
4.36636722
],
[
2.43956371,
9.020451,
5.41523452
],
[
9.94430135,
0.98946488,
10.14927117
],
[
6.63465904,
6.03746152,
11.06244568
],
[
4.61235625,
8.78795365,
6.97108168
],
[
0.33210132,
10.76874871,
8.23551737
],
[
4.90067701,
4.36551172,
9.44532106
],
[
1.82974585,
1.35527796,
3.69959979
],
[
1.43374394,
2.78586798,
7.85301507
],
[
0.32200205,
6.32940298,
0.54437202
],
[
3.28518792,
11.18074704,
1.27339612
],
[
5.87983336,
0.77401477,
2.82294167
],
[
4.21443669,
1.94289895,
4.95727956
],
[
6.69020477,
6.86177292,
8.27270651
],
[
7.44143309,
11.23259889,
9.74036467
],
[
3.75800034,
6.49913416,
4.77639523
],
[
0.46190546,
0.97089948,
6.0276695
],
[
1.75588035,
7.42191568,
3.04648459
],
[
8.68296293,
4.63772039,
3.03452851
],
[
10.64833892,
3.31873472,
9.76524074
],
[
3.19861701,
2.39121734,
1.60212362
],
[
7.79648253,
3.09932856,
11.27231281
],
[
11.25031003,
2.40547354,
1.51032332
],
[
3.83047865,
10.56193693,
3.94009354
],
[
7.81154902,
1.86221408,
5.41792438
],
[
5.35782134,
8.33215391,
10.5432051
],
[
6.64607368,
2.14909157,
8.11519561
],
[
3.81262543,
3.18734286,
7.07974454
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4090"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6847501968697523645892657
|
6847501968697523645892657192164163314284445977035113995595215466271229879986771195899381206480061616070962235074470637349374689471074606318520612323320068
| 2025-04-16T18:29:47
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.132758
|
[
[
-0.64653324,
0.63216647,
0.77342468
],
[
0.7022094,
-0.37644951,
-0.28730674
],
[
-0.83317406,
-0.29433654,
0.49198438
],
[
-0.61824016,
-0.60272678,
-0.78685454
],
[
0.24796322,
-0.78504943,
0.73306044
],
[
-0.52595491,
0.25493227,
0.81480061
],
[
0.29999211,
-0.43680804,
-0.86953587
],
[
0.55262716,
-0.52901333,
0.20501751
],
[
1.47599201,
-1.30651638,
-1.02629616
],
[
-0.5825175,
1.11412279,
1.80976725
],
[
-0.00592016,
0.15332944,
0.36062584
],
[
-1.28579799,
-0.42258383,
1.07614038
],
[
-0.44277184,
-0.46781527,
0.17263784
],
[
-0.78030312,
-0.91687049,
-0.49161649
],
[
0.76512407,
-0.06123537,
-0.04831522
],
[
0.68567666,
1.28470081,
-0.67035565
],
[
0.94710976,
0.79847285,
0.14085761
],
[
0.1470738,
-0.80774115,
-0.17571226
],
[
-0.15140584,
2.04106246,
0.79886433
],
[
-0.20713392,
-0.22037837,
0.41181962
],
[
-0.01016271,
-0.08908245,
-0.16138689
],
[
0.47605782,
-0.12067424,
-0.35475441
],
[
-0.09408596,
0.48548281,
-0.07611917
],
[
0.88197186,
-0.32664053,
0.76695789
],
[
-0.57827367,
0.51383432,
-0.96227765
],
[
-0.5489161,
-0.68843161,
-0.44684329
],
[
-0.0756352,
0.5967131,
-0.56733069
],
[
-0.25189582,
1.61800921,
-0.66843843
],
[
1.94121574,
1.25376576,
0.71746911
],
[
1.04261302,
-0.03878779,
-0.9286277
],
[
0.85685193,
0.10904424,
0.71173761
],
[
-0.87528968,
-1.18074064,
0.00861955
],
[
0.43479966,
0.92373607,
-0.19951499
],
[
1.33234967,
0.32208247,
0.42195322
],
[
0.75943933,
0.21101007,
0.1799557
],
[
-0.26238321,
-0.01599646,
-0.11374377
],
[
-0.69539099,
0.0241002,
0.19614488
],
[
-0.59224514,
-0.01063194,
-0.24631929
],
[
0.90829138,
-0.31090599,
0.02190081
],
[
0.16833663,
-0.83610322,
0.52204718
],
[
1.23369258,
-0.84108544,
-1.4757855
],
[
0.14395072,
-0.9047452,
0.39336264
],
[
-0.12416385,
-0.30509183,
0.01423664
],
[
-0.32441027,
-0.51240742,
1.14971536
],
[
0.37993542,
0.34891947,
-0.91225293
],
[
-0.34353361,
0.02859549,
-0.03880064
],
[
-0.24266928,
0.67069561,
0.41916893
],
[
0.1100832,
0.25422226,
-0.45547923
],
[
-0.51486128,
0.29265667,
-0.1319989
],
[
0.67848312,
-0.91727768,
0.78015879
],
[
-0.36188006,
0.13356993,
0.25051854
],
[
1.36175675,
0.86346543,
-0.4788187
],
[
-0.50442524,
-0.47949553,
0.35196668
],
[
-0.3404746,
-0.01995109,
-0.38280506
],
[
-0.28614803,
-0.0707819,
-1.29015018
],
[
0.04604601,
0.21288104,
-0.86150061
],
[
-0.02857735,
0.54669705,
-0.23076132
],
[
-0.11090966,
-2.1190382,
1.04379706
],
[
0.73724342,
0.39913277,
-0.46369882
],
[
0.07064964,
-0.45311057,
-0.23415075
],
[
-0.2588484,
-0.01387562,
-0.88277265
],
[
0.61807807,
-0.15494694,
0.1246352
],
[
-0.25695722,
0.42813748,
-0.73133184
],
[
-0.21323048,
-0.18613145,
0.22317986
],
[
-0.49883164,
-0.44550436,
-0.28904727
],
[
-0.34738732,
-0.2083525,
-0.67000646
],
[
-0.46799434,
-0.16815453,
-0.46281822
],
[
-0.31501784,
-0.16549976,
-1.07119256
],
[
0.30981932,
-0.68528313,
-0.0499086
],
[
-0.74003269,
0.47281171,
0.53052428
],
[
0.08668925,
0.48047358,
0.49157585
],
[
-0.47903369,
-1.14692698,
0.22122647
],
[
-0.06538715,
0.01944055,
-0.23333059
],
[
0.14460095,
-0.68385988,
-0.23776881
],
[
0.50565753,
-0.57382891,
0.15222037
],
[
-0.23234551,
0.59775126,
0.65100028
],
[
0.17467731,
0.16095795,
-0.08686793
],
[
0.65651398,
0.26059202,
-0.5132534
],
[
0.0200681,
0.55240389,
0.569513
],
[
-0.55922786,
0.64606734,
0.08661847
],
[
-0.45447052,
0.43840738,
-0.3779087
],
[
-0.43828102,
-1.05874934,
0.11729417
],
[
-0.75490332,
0.31963278,
0.17672419
],
[
0.47091103,
0.06029299,
0.1827741
],
[
0.19067728,
0.47511446,
0.23640089
],
[
0.21185013,
0.16119722,
-0.88372166
],
[
0.25073502,
0.10950539,
-0.07404047
],
[
-0.54365584,
-0.22462178,
0.59711498
],
[
0.05929991,
-0.88687292,
0.71792999
],
[
-0.99517699,
0.65980981,
-0.32100074
],
[
-0.39051171,
-0.02740642,
0.48272531
],
[
-0.2151385,
-0.19861646,
0.39145688
],
[
0.1951438,
0.89410572,
-0.00539388
],
[
-0.27916621,
1.02613056,
0.19367902
],
[
-0.72599672,
0.37570879,
0.93472131
],
[
-0.68315424,
0.14999683,
0.13393026
]
] |
[
[
0.02254943446994031,
-0.005827215544649645,
0.0020869874373341
],
[
-0.005827215544649645,
0.0216722034819496,
0.0031313815498661413
],
[
0.0020869874373341,
0.0031313815498661413,
0.02839450443190489
]
] | true
| null | null | null | null | null | 2.419713
| 0.964472
| null |
CO_1608510832627126168181895
|
1608510832627126168181895402119278941114884663728607803148588337191053785926677777664078053567781186535071157712065781202734885016185198215809294867787787
|
919932714303231514397502877411381286635423556159458597021350730191806165821453881489119867205210929356344157538373930661337305089855236249301869490134859
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.02085861,
1.56672137,
8.78130048
],
[
1.06614589,
10.3686711,
6.46783446
],
[
1.99987572,
5.66145841,
4.10559755
],
[
2.34799465,
7.09274316,
1.05258883
],
[
10.8743007,
5.34036647,
10.23898864
],
[
9.25348332,
8.53284739,
4.86340743
],
[
7.50602796,
0.24811196,
7.81984939
],
[
5.81188075,
2.60745768,
6.14656827
],
[
9.69060097,
2.53171329,
0.30585075
],
[
9.79618933,
0.48949734,
5.20942359
],
[
1.35207532,
10.06419428,
9.82168966
],
[
5.93035964,
6.56866735,
4.52554152
],
[
4.51006615,
10.30968345,
5.93014903
],
[
6.32875663,
2.89600798,
9.95640403
],
[
5.10816573,
6.42842586,
9.53032952
],
[
10.87128477,
5.88390939,
7.15741144
],
[
7.30849282,
4.98964118,
1.31209458
],
[
3.95934709,
1.05843658,
2.96254134
],
[
8.17875326,
7.85280491,
8.1027075
],
[
10.25254546,
6.13351742,
2.10364489
],
[
2.45887832,
2.05731632,
5.82265742
],
[
4.23136361,
9.58549333,
0.30408119
],
[
0.45999077,
2.78562043,
3.32439927
],
[
9.13318026,
10.59108605,
10.91896757
],
[
2.83774044,
7.63673779,
7.05372792
],
[
3.15148415,
1.21757599,
11.04143027
],
[
2.83939784,
4.04771861,
8.56128071
],
[
3.780066,
4.12262291,
0.79380285
],
[
7.17656575,
8.07105931,
0.26276186
],
[
7.48456685,
10.90776706,
2.37767943
],
[
3.34465221,
8.61231502,
3.69021405
],
[
8.54619066,
3.82654152,
4.82741356
],
[
0.86637814,
5.10102857,
8.66690657
],
[
7.53515681,
7.49182139,
4.90678183
],
[
5.72126054,
0.34851025,
6.66754623
],
[
10.70134388,
9.92890743,
5.47307483
],
[
3.94648907,
8.14463318,
1.7832487
],
[
0.21902538,
4.88118486,
3.15631303
],
[
9.94968402,
2.33907546,
4.17355593
],
[
3.50088989,
6.12651281,
8.17893023
],
[
9.65738885,
7.61038027,
6.76313332
],
[
7.82295913,
9.66282386,
7.22335136
],
[
1.20062913,
6.45154426,
6.08976122
],
[
8.30274387,
8.70355756,
9.94723853
],
[
9.3589355,
0.77517718,
7.17945082
],
[
1.63262209,
8.82782336,
8.10648523
],
[
3.43377759,
5.91160142,
11.05852543
],
[
2.84017743,
0.10085453,
6.55864897
],
[
9.82957231,
4.65278926,
0.59130752
],
[
1.7024801,
3.79246484,
4.84254724
],
[
2.85709879,
3.22993019,
10.34343271
],
[
4.99986372,
1.57629009,
10.5231075
],
[
8.73871214,
0.79736883,
1.16651393
],
[
5.66444545,
3.89443635,
1.12534585
],
[
8.58583457,
9.516426,
1.29104745
],
[
11.00816059,
9.8470376,
10.84828057
],
[
2.87762409,
5.11253418,
2.28598711
],
[
2.28813859,
8.81118761,
11.19339887
],
[
6.43717647,
4.46036352,
5.42141377
],
[
10.20836055,
7.54702247,
3.55692902
],
[
8.53208457,
10.4921333,
4.20522803
],
[
1.28539751,
0.88174611,
10.16805296
],
[
3.41091671,
10.68708088,
10.13064754
],
[
9.77201932,
6.28793637,
8.91274197
],
[
9.8359394,
4.64490152,
6.12318668
],
[
8.44434219,
6.84273089,
1.45314636
],
[
6.14379751,
9.68455065,
1.2585739
],
[
6.22788261,
6.03364187,
2.76559363
],
[
5.14006578,
8.68910014,
4.61597898
],
[
2.38632943,
8.97967186,
5.46313938
],
[
9.92872174,
1.0463833,
10.15818118
],
[
6.79711959,
6.16160111,
10.94093489
],
[
4.35173238,
8.88097448,
7.29466884
],
[
0.32085527,
11.01041358,
8.20019489
],
[
5.05942226,
4.37659123,
9.46861598
],
[
2.03078851,
1.51200791,
3.65363943
],
[
1.51913647,
2.60167905,
7.71517544
],
[
0.31845567,
6.46305384,
0.60306918
],
[
3.51165897,
11.19425345,
1.27259659
],
[
5.96398836,
0.69473952,
2.76884159
],
[
4.38040351,
1.86779037,
4.88608455
],
[
6.44648392,
7.02294145,
8.14637782
],
[
7.66178992,
11.23546492,
9.6852507
],
[
3.70021216,
6.58072992,
4.77074983
],
[
0.46692672,
0.86243217,
5.63205936
],
[
1.71240785,
7.42174358,
3.06274907
],
[
8.54631902,
4.55371789,
2.98539406
],
[
10.76640122,
3.36738756,
9.8395047
],
[
3.25182466,
2.37187168,
1.43994902
],
[
7.83827815,
3.20116718,
11.24247746
],
[
0.03067476,
2.44855438,
1.45562821
],
[
3.70399328,
10.60893916,
3.88412499
],
[
7.63274072,
2.02637022,
5.30899687
],
[
5.30523749,
8.1237475,
10.5828932
],
[
6.86566564,
2.34294745,
8.03435994
],
[
3.97516688,
3.15951975,
7.07296221
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5883"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6847260464515256819121225
|
6847260464515256819121225261982218755619033034956342931866139666054624508728397203259116711324713833873061779551549204897935438539635710623323676296075342
| 2025-04-16T15:42:55
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.831919
|
[
[
-0.61959108,
0.31476564,
-2.02913201
],
[
-0.31373251,
-0.23188689,
0.60317465
],
[
0.4662438,
-0.2682456,
-2.64814281
],
[
-0.36065839,
0.14136512,
-0.28129334
],
[
0.34508017,
-0.1180013,
-0.12704616
],
[
-0.5164206,
-1.39969306,
-0.31830434
],
[
-0.11529626,
-0.27771783,
0.75598665
],
[
-0.33558667,
-0.48465794,
0.77082374
],
[
0.11129324,
0.19678431,
0.39790209
],
[
0.04663021,
0.01838924,
-0.75574981
],
[
1.04609304,
0.89226989,
1.42299708
],
[
1.669548,
-0.80676803,
0.19571276
],
[
-0.23151489,
0.35957609,
0.37940587
],
[
-0.51584835,
1.21643775,
-0.03812355
],
[
-0.17850529,
-0.30846601,
0.24684718
],
[
-0.7754113,
-0.1699931,
0.69013142
],
[
0.7436194,
0.42912099,
0.17909676
],
[
0.99538749,
0.95984141,
0.5454574
],
[
0.20748259,
0.46687846,
0.97424517
],
[
0.91632198,
-0.64210653,
-1.05481216
],
[
-0.06176841,
-0.64504566,
0.7792806
],
[
0.02925854,
0.18539785,
-1.07803524
],
[
-0.65641597,
0.87912536,
0.40008646
],
[
0.07148156,
0.37656983,
-0.30891666
],
[
0.01048906,
-0.06774167,
0.95067115
],
[
1.09539468,
-0.48344132,
-0.72964615
],
[
0.04084129,
0.6839029,
0.14808453
],
[
0.24952486,
0.60142397,
-0.93315067
],
[
-0.10917958,
0.23278816,
0.32891799
],
[
-0.92793219,
-0.11705624,
0.0809301
],
[
-0.05034088,
0.60938748,
-0.73742759
],
[
0.89009587,
1.47075092,
0.27125092
],
[
0.88113098,
-0.58760761,
-0.30853168
],
[
0.91906922,
0.47231482,
0.09392085
],
[
-0.46542069,
0.03448664,
-0.08583305
],
[
0.59725941,
-0.11577889,
0.2380635
],
[
-0.00964945,
0.19093156,
0.42300081
],
[
0.57741956,
0.33895211,
0.61693924
],
[
0.05254797,
0.04688898,
-0.16350346
],
[
-0.73066021,
0.64188046,
-0.62940757
],
[
-0.13321773,
0.53945257,
-0.78391036
],
[
-0.24089076,
0.36167287,
-0.2007944
],
[
1.03075453,
0.39755744,
-0.68376262
],
[
-0.16002401,
0.08721142,
-0.28059199
],
[
0.15169842,
0.30901515,
0.15120359
],
[
0.43438837,
-0.71811333,
-0.48563597
],
[
-0.87436209,
-0.05763791,
1.13422695
],
[
-0.1587077,
0.00229095,
-0.91006792
],
[
-0.32657454,
-0.26403748,
-0.39984769
],
[
-0.14504106,
1.01996589,
-0.08124935
],
[
0.66884351,
-0.27529839,
0.01789893
],
[
-0.65430185,
-0.15548795,
0.79341491
],
[
0.86270107,
0.21419406,
-1.13968144
],
[
-1.06362512,
-0.7984955,
-0.053686
],
[
0.14389811,
-0.59265021,
-0.07701205
],
[
0.1370107,
-0.2847916,
0.09519022
],
[
-0.38940491,
0.59199944,
-0.29961941
],
[
0.53554251,
-0.979974,
0.3378256
],
[
-0.07621277,
0.76267804,
0.20840579
],
[
-0.73367469,
1.00358461,
1.5012763
],
[
-0.16831183,
-0.54724507,
1.32534683
],
[
-0.92004281,
-0.1418435,
0.42062461
],
[
0.40250842,
-0.39130812,
0.2192823
],
[
-0.46717351,
0.25876251,
-0.13151418
],
[
-0.0208036,
-0.21705217,
-0.21762387
],
[
0.25897451,
0.00764011,
0.29316225
],
[
0.23889709,
0.32983284,
0.57991654
],
[
-0.19205212,
0.84335098,
0.24144433
],
[
-0.86906936,
-0.09757159,
0.10451057
],
[
0.61967029,
-1.20407324,
-0.74109068
],
[
0.93256005,
0.51857703,
0.1270587
],
[
-0.95533153,
-0.39788738,
-1.03137543
],
[
-0.29301764,
0.08277766,
0.01277599
],
[
-0.61222478,
0.75620178,
0.38190481
],
[
-0.18080305,
-0.32580023,
-0.44431097
],
[
-0.64230401,
-0.69002255,
-0.78863459
],
[
-0.33026616,
0.52852683,
0.21092412
],
[
-0.00009291,
0.00260961,
0.24946041
],
[
-0.42597304,
-0.41842854,
-0.10851022
],
[
0.47885484,
-0.04455753,
-0.41228513
],
[
1.00440869,
-0.4490149,
-0.05086422
],
[
-0.03365689,
0.09340864,
-0.18750033
],
[
-0.39263894,
-0.62951557,
-0.15284783
],
[
-1.26688027,
0.76483379,
0.05053247
],
[
0.15772796,
-0.08094935,
0.23820722
],
[
0.34167287,
-0.92772496,
1.12310926
],
[
-0.2409836,
-0.36806219,
0.10654649
],
[
0.0598255,
-0.34865551,
1.02778954
],
[
-0.18960041,
-0.07861315,
0.10687036
],
[
-0.18156949,
0.15617767,
0.11899528
],
[
-0.21063638,
-0.85990371,
-1.12453185
],
[
-0.48292786,
-0.55420633,
-0.07971549
],
[
-0.01200608,
-1.56781376,
0.27581737
],
[
0.19573947,
-0.59573663,
0.06205776
],
[
0.21563212,
-0.14114708,
-0.37717388
],
[
0.22464631,
0.55755395,
0.58783851
]
] |
[
[
0.046257263960695044,
-0.0038279324703525226,
0.00023805873525326631
],
[
-0.0038279324703525226,
0.03555447158600806,
0.00774071531127912
],
[
0.00023805873525326631,
0.00774071531127912,
0.02987285635593766
]
] | true
| null | null | null | null | null | 2.702221
| 0.927008
| null |
CO_1191072658017166795855044
|
1191072658017166795855044766617395579484595610308976812741430122812377548483747836599094102012281658365565614525909524758274102165204534905160323250810029
|
9858065724949917977795943590087477372534883546329319122202009571128201177765252465881639357893088389891984282444162077220972752322234485317933087098482907
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.28321264,
1.44268624,
8.51518145
],
[
1.07510994,
10.44698685,
6.35534606
],
[
1.81042217,
5.63617856,
4.27459276
],
[
2.32583869,
7.02514403,
1.02621715
],
[
11.27208475,
5.07797508,
10.25989925
],
[
9.2965602,
8.60405,
4.72882902
],
[
7.68884466,
0.40349154,
8.18342885
],
[
5.88745758,
2.6228516,
6.24911713
],
[
9.70968866,
2.39967564,
11.28090605
],
[
9.70582936,
0.79096514,
5.26786754
],
[
1.31710904,
9.89448701,
9.65766268
],
[
5.88828407,
6.45041516,
4.34821456
],
[
4.60458984,
10.72904962,
5.9958602
],
[
6.0811971,
2.52364869,
10.17132459
],
[
5.199498,
6.47704391,
9.6351699
],
[
10.86792986,
5.9200527,
7.09550689
],
[
7.29289622,
4.8394435,
1.21019954
],
[
3.87963033,
0.90314877,
3.03268248
],
[
8.47830716,
7.81400504,
8.34347904
],
[
10.15264715,
5.99895022,
2.0941411
],
[
2.50298347,
2.13485916,
5.99750672
],
[
4.07818366,
9.68906242,
0.19771732
],
[
0.86135598,
2.67303766,
3.08934304
],
[
9.25031977,
10.3826478,
11.0867998
],
[
2.9519618,
7.64136988,
6.79254461
],
[
2.39762579,
1.37369041,
0.06216174
],
[
2.91538763,
4.12350231,
8.67328919
],
[
3.70219007,
4.17733898,
0.67612088
],
[
7.11010501,
8.1830381,
0.44994451
],
[
7.43047062,
11.15543377,
2.26188609
],
[
3.54893421,
8.43431009,
3.74444612
],
[
8.3973574,
3.98007983,
4.70084639
],
[
0.98174039,
5.2616296,
8.45514276
],
[
7.58596338,
7.43038146,
4.8703674
],
[
6.26588963,
0.3567005,
6.67808816
],
[
10.52726193,
10.16004874,
5.38652374
],
[
3.60873668,
8.49547902,
1.7088242
],
[
0.32153867,
4.76600615,
3.08119777
],
[
10.50096366,
2.16069383,
4.07314801
],
[
3.71156346,
6.20727812,
8.14326253
],
[
9.76301867,
7.60746857,
6.68024383
],
[
8.11450575,
9.76349451,
8.00185263
],
[
1.16681144,
6.42920125,
6.02552176
],
[
8.4210262,
8.61711422,
10.32760827
],
[
9.34451377,
1.06886373,
7.23021763
],
[
1.84943152,
8.86143463,
7.93869831
],
[
3.7215295,
6.14807124,
11.13039557
],
[
2.94098336,
0.08996105,
6.85379091
],
[
10.06501035,
4.42357318,
0.46252258
],
[
1.9799731,
3.70173303,
4.83460579
],
[
1.93536401,
4.02858741,
10.60297165
],
[
4.01853674,
2.18581745,
10.51710918
],
[
8.70184045,
0.83334797,
1.17262905
],
[
5.6703989,
3.77572237,
0.73041061
],
[
8.43351669,
9.55139874,
1.41625134
],
[
11.0539918,
9.89172906,
10.90341322
],
[
3.02775616,
5.22388996,
2.2411861
],
[
2.19535761,
8.61144933,
10.95224993
],
[
6.54645735,
4.34630292,
5.44319857
],
[
10.27085447,
7.48142924,
3.4143277
],
[
8.5682417,
10.7946603,
3.88271004
],
[
0.98765612,
0.9070552,
10.06478704
],
[
2.99751544,
10.93012445,
10.21779807
],
[
10.0469379,
6.3011899,
8.99442135
],
[
9.72891751,
4.71285254,
6.02685388
],
[
8.43047731,
6.73081396,
1.33348704
],
[
6.00476398,
9.91450882,
0.994773
],
[
6.31725056,
5.16326746,
2.92029072
],
[
5.49669433,
8.02715922,
3.35345141
],
[
2.1897198,
9.1195405,
5.33114954
],
[
9.37247714,
0.71870764,
9.85189855
],
[
6.53474475,
6.27086715,
11.32306603
],
[
4.5962437,
8.77759889,
6.44635193
],
[
0.18872596,
10.66567302,
8.11940069
],
[
4.80963999,
4.39376105,
9.63998326
],
[
2.10082077,
1.30988328,
4.0752902
],
[
1.72432393,
2.53067494,
7.93809875
],
[
0.40144033,
6.39382348,
0.4990247
],
[
3.32577264,
0.01595359,
1.34381857
],
[
5.83950775,
0.98036918,
2.77192504
],
[
4.37343335,
1.63406808,
5.12913276
],
[
6.85069296,
6.81033812,
8.47182552
],
[
6.7805056,
0.70211313,
9.98109486
],
[
3.82607973,
6.51903191,
4.90834644
],
[
0.44567418,
1.09142291,
6.20447541
],
[
1.82725868,
7.4383646,
3.02909611
],
[
8.86124531,
4.57341295,
2.81627604
],
[
10.56531597,
3.16089493,
9.47310803
],
[
2.94584906,
2.52797828,
1.79936997
],
[
7.86872734,
3.1798836,
11.09157033
],
[
0.22960695,
2.22286848,
1.28877565
],
[
4.21133602,
10.44752251,
4.04450838
],
[
7.92145802,
2.20019283,
5.17970901
],
[
5.2485979,
8.42754239,
10.38977295
],
[
6.56418527,
2.55984015,
8.16475345
],
[
3.98714765,
3.25265217,
6.98967993
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2801"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6846477725071767927972174
|
6846477725071767927972174673422347191298396154027160802546498867217774051859857529647343050128780165221896454846400170934582434942093438117293810179657029
| 2025-04-16T22:03:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.45667
|
[
[
-0.13987381,
0.24388069,
-0.01788538
],
[
-1.72480577,
2.22068998,
0.16080589
],
[
-0.10475445,
-0.77636933,
0.38423488
],
[
-0.2120783,
-0.77769872,
-0.34897855
],
[
0.1116335,
0.07214758,
-1.60369136
],
[
0.51739237,
0.39764609,
-1.01041609
],
[
0.8800134,
0.20953541,
-0.76312384
],
[
-0.47258668,
1.10865036,
-0.86800475
],
[
0.15644563,
-1.11204581,
-0.17295621
],
[
-0.00174514,
0.04238041,
-0.69025065
],
[
-0.17092487,
0.82229947,
0.82257593
],
[
-0.12692677,
-0.91851083,
0.95845798
],
[
-0.83993236,
0.85257201,
-0.87988115
],
[
0.72546105,
0.22179941,
1.56003408
],
[
0.4005278,
0.10023706,
1.15485792
],
[
-1.31879473,
-0.53899911,
-0.99948148
],
[
0.18405415,
-0.22492152,
-0.91207793
],
[
0.37040788,
-0.96643394,
-0.23443957
],
[
-0.20917,
-0.32363013,
0.68308635
],
[
-0.27572248,
1.87341027,
0.47270701
],
[
0.39864503,
-0.71871869,
-0.32881723
],
[
-0.63922373,
-0.39082429,
0.35348101
],
[
-0.59459036,
-0.88836561,
-0.6531909
],
[
0.60777339,
-0.88139051,
-0.094372
],
[
1.37577416,
-0.84938096,
0.58333811
],
[
-0.73538976,
0.1420057,
0.4415789
],
[
-0.95771948,
-0.66003838,
-0.15917467
],
[
0.4789152,
0.00886644,
0.29246256
],
[
-0.27898608,
-0.84583801,
0.34732139
],
[
-0.73112351,
-0.39887736,
-0.5837789
],
[
-0.80447717,
1.36917236,
-0.3422012
],
[
-0.21746461,
-0.19694249,
-0.51755266
],
[
0.4755048,
-0.35683828,
0.3867207
],
[
0.17724114,
0.17868747,
0.05872668
],
[
0.46043501,
-0.01740594,
0.23726776
],
[
0.32834826,
-0.65381954,
0.20326663
],
[
1.07184927,
0.87127514,
0.40457681
],
[
-0.46290823,
0.58355787,
-0.09366781
],
[
-0.41194652,
0.31286368,
0.06874748
],
[
-0.71446072,
-0.16206536,
-0.07667768
],
[
0.13476467,
-0.36221467,
0.18755523
],
[
0.07580976,
-0.10073819,
0.13180769
],
[
-0.49703823,
-0.2629296,
-0.95622774
],
[
-0.35503558,
-0.04663939,
-1.1529713
],
[
-0.09182966,
-0.12779657,
1.27604732
],
[
0.68586018,
0.28678309,
-0.01818158
],
[
-0.06303507,
0.499563,
0.02455337
],
[
1.02910136,
-1.66210923,
-0.56463466
],
[
0.19435609,
0.60072557,
0.25514582
],
[
0.39049763,
1.04284731,
0.01313076
],
[
0.06190038,
-0.52676097,
-0.35598011
],
[
0.10506033,
-0.73594443,
-0.616475
],
[
0.14820476,
1.26846208,
0.26166748
],
[
0.13587754,
0.62590529,
-1.10218561
],
[
0.02441369,
0.29653807,
-0.10071687
],
[
0.57492671,
0.23761663,
-0.16605172
],
[
0.32549119,
0.19963118,
0.55852121
],
[
0.26934747,
-0.17250556,
0.75982843
],
[
0.0285128,
-0.54837805,
0.48801228
],
[
-0.15070952,
-0.23988431,
0.21905656
],
[
0.52029514,
-0.19717522,
0.39297101
],
[
0.16905919,
-0.37565057,
-0.46013326
],
[
-0.90310803,
-0.72911022,
-0.41970834
],
[
-0.3252323,
0.24038635,
0.00519892
],
[
0.6305634,
0.50725653,
0.56976949
],
[
0.27266986,
-0.30931894,
-0.08336083
],
[
0.1370841,
0.32326004,
0.18785312
],
[
-0.52364319,
0.36739918,
0.69375068
],
[
0.41174579,
-0.30677782,
-0.17134584
],
[
0.00402487,
-0.36066408,
-0.35260806
],
[
-0.51423992,
-0.33555178,
0.46877247
],
[
0.48042588,
-0.93367962,
0.45674276
],
[
-0.10652188,
-0.81961289,
0.5439558
],
[
0.37299868,
0.14916802,
-0.07025453
],
[
-0.22218171,
0.51457931,
-0.40365654
],
[
0.93772775,
-0.15369959,
-0.03829725
],
[
-0.17557477,
0.18204694,
0.88152419
],
[
0.0068121,
-0.06336281,
0.10873948
],
[
0.08798176,
0.38785781,
0.16560844
],
[
-0.31070445,
0.30632073,
0.14330967
],
[
0.50876291,
-0.16882709,
0.2274222
],
[
0.54951001,
0.83378968,
0.08981705
],
[
-0.20157905,
-0.21065026,
-0.76177117
],
[
0.18160318,
0.11731875,
-0.94362527
],
[
-0.08213117,
0.20115219,
0.56920964
],
[
-0.15133561,
0.23247092,
0.16942849
],
[
-0.70870591,
0.30354833,
0.01933947
],
[
-0.72647505,
0.02133025,
1.04036085
],
[
0.36066859,
-0.37456199,
0.27587292
],
[
0.06665658,
-0.07269865,
-0.34321153
],
[
-0.36989554,
0.42844522,
-0.35531117
],
[
-0.18897155,
-0.69635307,
0.16301172
],
[
-0.59374035,
0.68236496,
0.29574031
],
[
0.51267108,
0.71869811,
-0.55240762
],
[
-0.39121317,
-0.41871911,
0.314406
],
[
0.56818944,
0.73682038,
-0.04735166
]
] |
[
[
0.05892995030900903,
0.002833361029655589,
-0.004458306498339337
],
[
0.002833361029655589,
0.0419661915590973,
0.005207658938272282
],
[
-0.004458306498339337,
0.005207658938272282,
0.04112427659635964
]
] | true
| null | null | null | null | null | 2.81643
| 0.904018
| null |
CO_9663080724831376901451474
|
9663080724831376901451474436042595118750908348374700834910348845525890303475908155575857491225486987851590437202227555875222943484989453806738938499247429
|
10425915951210621770373666611652674493059664558322679523490581160213611922464370389755666541716717063620938316975712523590854788872944762108245205185270604
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26505295,
1.42174164,
8.33915376
],
[
1.07807307,
10.17663079,
6.35518031
],
[
2.03265053,
5.69512123,
3.95589282
],
[
2.23661451,
7.11886264,
0.77599608
],
[
11.29905214,
5.11684587,
10.29062148
],
[
9.1427765,
8.42233918,
4.81210405
],
[
7.54270002,
0.41503228,
8.52174319
],
[
5.91360414,
2.51999298,
6.41835559
],
[
9.72646841,
2.4200285,
11.26725757
],
[
9.74605686,
0.6299005,
5.36976314
],
[
1.3674749,
9.63635032,
9.62072687
],
[
5.76981662,
6.52473849,
4.34581326
],
[
4.4706861,
10.72736446,
6.11778645
],
[
5.84090128,
2.58740075,
10.24151445
],
[
5.17837643,
6.52153053,
9.60974434
],
[
10.98325302,
6.0701467,
7.10428061
],
[
7.153804,
4.78629193,
1.29071753
],
[
4.07150783,
1.31278795,
3.08391357
],
[
8.4296149,
7.86878093,
8.42036908
],
[
10.18416641,
5.64646692,
2.128327
],
[
2.36428178,
2.17762312,
5.99665723
],
[
4.66916012,
10.1205827,
0.05436394
],
[
0.85091999,
2.6560141,
3.14041371
],
[
9.40851361,
10.38725643,
11.18185235
],
[
2.89027217,
7.59589283,
6.5707981
],
[
2.29893191,
1.18967074,
0.15684857
],
[
2.91383311,
4.36282617,
8.56744512
],
[
3.55734765,
4.19054924,
0.55091835
],
[
7.32082606,
8.0677513,
0.57223671
],
[
7.59142219,
11.02371199,
2.43360436
],
[
3.37340763,
9.00938282,
3.21768079
],
[
8.63911847,
3.73890359,
4.83150183
],
[
1.00588808,
5.32930033,
8.33434618
],
[
7.37253979,
7.50945617,
4.87520693
],
[
5.98599306,
0.46607757,
6.90147348
],
[
10.61419935,
10.03067909,
5.34716307
],
[
3.23139182,
8.81784633,
1.14160682
],
[
0.33250896,
4.69935757,
3.15348246
],
[
10.48219989,
2.10375354,
4.14815474
],
[
3.73029313,
6.25143153,
8.10203747
],
[
9.58944371,
7.73789912,
6.70392032
],
[
7.83639269,
9.81860179,
8.19176366
],
[
1.25156056,
6.52657467,
5.87697593
],
[
8.55882243,
8.59162465,
10.44612727
],
[
9.27034521,
0.99819532,
7.25843932
],
[
1.47493694,
8.60376189,
7.66875147
],
[
3.78225952,
6.1600357,
11.23688463
],
[
2.75102485,
0.24627816,
6.80817123
],
[
9.9889851,
4.32885168,
0.41554913
],
[
1.98474896,
3.69005974,
4.70732644
],
[
1.92491148,
4.40916766,
10.50961876
],
[
3.74533119,
2.33437539,
10.74725779
],
[
8.89294415,
0.55017558,
1.12281018
],
[
5.43584955,
3.55818207,
1.05524686
],
[
8.64438229,
9.37241211,
1.509517
],
[
11.22839562,
9.8498479,
11.00715249
],
[
2.66164885,
5.27702476,
2.01248562
],
[
1.70534976,
7.83860388,
10.25502188
],
[
6.73088715,
4.24784776,
5.39523741
],
[
10.06798243,
7.23373444,
3.57272072
],
[
8.34923117,
10.4725334,
4.18834383
],
[
0.92180627,
1.11155382,
10.06787775
],
[
3.04593239,
10.78731286,
10.31430591
],
[
10.07270028,
6.38023686,
8.98114323
],
[
9.85206271,
4.71294861,
6.0692945
],
[
8.36981968,
6.55996308,
1.46249675
],
[
6.20512709,
9.72586703,
1.34353839
],
[
6.12724934,
5.50834293,
2.7612074
],
[
4.97552082,
8.08592753,
3.48367146
],
[
2.39305069,
9.15438136,
5.17675041
],
[
9.2781004,
0.73639658,
9.83133394
],
[
6.52059799,
6.21048982,
11.17571831
],
[
4.49844905,
8.91663911,
6.70425602
],
[
0.1961424,
10.64270654,
8.22957332
],
[
4.77120709,
4.34655433,
9.70828617
],
[
1.96122666,
1.23513385,
4.01861401
],
[
1.45164871,
2.78609321,
7.67025898
],
[
0.23560821,
6.29813194,
0.6621154
],
[
3.54784453,
0.02955381,
1.45625179
],
[
6.03756076,
0.91426521,
2.64189895
],
[
4.41669422,
1.98244668,
5.02861415
],
[
6.80770626,
6.77256347,
8.41856134
],
[
6.20971001,
0.52976947,
10.25899062
],
[
3.77259088,
6.24550267,
5.17488353
],
[
0.38074532,
0.91388114,
6.20406506
],
[
2.01154652,
7.50418374,
2.96300347
],
[
8.78583978,
4.24056592,
2.83579074
],
[
10.64417123,
3.15610978,
9.52635466
],
[
2.77074575,
2.60339502,
1.83404349
],
[
7.68529115,
3.07279532,
11.22965445
],
[
0.28444311,
1.92347976,
1.25234661
],
[
4.21283662,
10.79803424,
4.09721923
],
[
8.02007451,
1.87908537,
5.19794834
],
[
5.24840711,
8.38764073,
10.55498149
],
[
6.72344726,
2.51074104,
8.34570111
],
[
3.95982202,
3.05057784,
7.2712902
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1069"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6850943449484397718942520
|
6850943449484397718942520969246162087907523281686790618581662563301859283955434013647678352586825627470939398557302639116004678565256854629425158005732734
| 2025-04-16T22:03:29
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -951.922038
|
[
[
-0.93527765,
-1.26320024,
-0.2103974
],
[
0.1918967,
1.28190203,
0.99864039
],
[
-0.00806739,
-0.10856511,
0.89564666
],
[
0.15689164,
-0.95301137,
0.15883137
],
[
0.64168464,
-0.1270063,
-0.81106181
],
[
-0.35771464,
-1.24705625,
0.0165365
],
[
1.05840963,
0.39034948,
-0.12336438
],
[
-0.38554978,
-0.32427393,
1.11748173
],
[
0.64019995,
0.33114232,
-0.79009908
],
[
-0.04194888,
-0.26749625,
0.39620123
],
[
0.83204222,
0.76247249,
-0.70239668
],
[
0.07921925,
1.36645576,
-0.06790127
],
[
-0.40596142,
-0.4097007,
-0.15318199
],
[
-0.32790284,
-0.1088553,
-1.44015723
],
[
-0.15518959,
-1.01949778,
0.27223856
],
[
-0.94960568,
-0.73864936,
-0.21303396
],
[
-0.25436102,
1.38101306,
-0.89307308
],
[
-0.22612136,
-0.76594145,
0.1073836
],
[
0.09582254,
0.80450859,
1.0850237
],
[
0.68651062,
-0.44747555,
0.57700726
],
[
0.16844025,
0.55161823,
0.59814432
],
[
0.1402382,
-0.29116641,
0.88244349
],
[
-0.69551978,
0.67362761,
-0.55263023
],
[
0.23797894,
-0.51153664,
-0.33958266
],
[
0.08722847,
-0.26902825,
0.37960084
],
[
-0.32891686,
1.48479404,
0.22242245
],
[
0.30479568,
-0.12378942,
-0.2591418
],
[
-0.48069484,
-0.05764996,
0.48394596
],
[
-0.24744108,
-0.3435718,
-1.22276195
],
[
0.36813894,
-0.86044028,
0.53372178
],
[
0.76714012,
0.42770525,
1.07338321
],
[
1.08645262,
1.53436662,
-0.47848827
],
[
1.65855756,
-0.8792812,
0.14751822
],
[
0.11567922,
-0.42461456,
0.04434694
],
[
-0.21027466,
-0.1248906,
-0.45392593
],
[
-0.18038056,
0.07603158,
-0.0708964
],
[
-0.95362891,
-0.64800459,
-0.41218257
],
[
-0.06328857,
1.08797401,
-0.40789103
],
[
-0.34253666,
-0.37600056,
0.79071951
],
[
-0.21751372,
0.53664274,
-0.24847438
],
[
-0.17925154,
1.2209168,
0.20039288
],
[
0.08614415,
-0.61911512,
-0.26983519
],
[
1.49773377,
-0.05031315,
-0.68348739
],
[
-0.12469961,
0.32992493,
-0.15548401
],
[
-0.53416071,
-0.59824805,
0.74202676
],
[
-0.35981411,
0.02150687,
0.66075563
],
[
0.4230698,
0.50612465,
-0.36021006
],
[
0.42674192,
-0.02519892,
-0.97822925
],
[
-1.01525842,
-0.25821261,
-0.17088422
],
[
0.01872824,
0.27576114,
-0.2490038
],
[
-0.58096405,
-0.21200095,
-0.46651322
],
[
0.3519549,
0.07804981,
0.03792403
],
[
0.21586172,
-0.32600525,
-0.58059801
],
[
0.43539964,
0.24641615,
0.28861662
],
[
0.06042282,
0.86843696,
-0.15615629
],
[
-0.22957185,
-0.27166329,
0.49905288
],
[
-0.45514281,
-0.43147958,
0.03385184
],
[
0.07905831,
0.06654227,
0.94688044
],
[
-0.63579919,
0.27434637,
0.21880459
],
[
-0.34993872,
0.27750338,
-0.49542395
],
[
0.3143685,
0.4958938,
0.2423645
],
[
0.00363209,
-0.3467692,
-0.37456488
],
[
-1.26585385,
-0.72919036,
-0.948294
],
[
-0.65759282,
0.82783904,
0.31502766
],
[
-0.43402728,
-0.50697322,
-0.61004748
],
[
0.75768852,
-1.21741466,
0.97685386
],
[
0.10425243,
0.49166176,
0.13718766
],
[
0.35671055,
-0.039507,
-0.1594429
],
[
-0.73514126,
-0.35005269,
0.31503797
],
[
1.47598392,
-0.45718173,
-1.51637958
],
[
0.27263845,
-0.02798594,
0.7143652
],
[
-0.03927431,
-1.03198889,
0.67145296
],
[
-0.07344576,
0.10507221,
-0.57534117
],
[
0.09415527,
0.2517993,
-0.71007247
],
[
-0.18028731,
0.62994561,
0.70316857
],
[
0.3680419,
-0.68207118,
0.74768562
],
[
0.72590834,
0.96361382,
-0.10921976
],
[
-0.4238886,
0.80744228,
0.2137123
],
[
1.4763533,
-0.92086355,
1.16380792
],
[
-1.01227013,
0.89677965,
0.43573857
],
[
0.17770926,
0.03491952,
0.40248164
],
[
-1.15404551,
-0.76933671,
-0.57750051
],
[
0.49672081,
0.3639109,
0.36707219
],
[
0.13794011,
0.35455756,
-0.0819699
],
[
0.79687034,
-0.30981677,
0.19699941
],
[
0.21893241,
-0.53201569,
-0.25853808
],
[
0.11813121,
-0.12390774,
0.05981964
],
[
-0.94157191,
0.06523902,
0.70339143
],
[
-0.46987987,
1.42950275,
-0.38755581
],
[
0.14338888,
-0.23846879,
-0.29576104
],
[
-0.09927231,
-0.54378981,
0.55359755
],
[
-0.35014928,
-0.30018438,
-0.17841437
],
[
-0.38520157,
-0.85343368,
-1.0049617
],
[
0.11994705,
0.10493557,
-0.64106697
],
[
-0.8769228,
0.6713518,
0.1203444
],
[
0.18045406,
0.0815121,
-0.6577558
]
] |
[
[
0.049501702758837314,
0.005723758511356254,
-0.0007404069155669457
],
[
0.005723758511356254,
0.04442351787311763,
0.00042751864626384647
],
[
-0.0007404069155669457,
0.00042751864626384647,
0.03833804414729855
]
] | true
| null | null | null | null | null | 2.164937
| 0.970499
| null |
CO_9657651707981416534148322
|
9657651707981416534148322845746769775378120760494367131446781213204326547193666631520526399760315029244628730174415620944923892249928635799838528286044171
|
4388460054567565756015283920424503563900408001230684601845136353086171241984057286324752208435922666036367615264251975029610480443759295236762940894296846
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.04108605,
1.57470123,
8.35509365
],
[
0.96827341,
10.16664458,
6.34334592
],
[
1.93678462,
5.63757458,
3.85673319
],
[
2.23574542,
7.35391616,
0.72349891
],
[
11.25671893,
5.08487217,
10.29995216
],
[
9.10582268,
8.49417601,
4.74777463
],
[
7.81366017,
0.47023597,
8.21714582
],
[
5.86285217,
2.54880698,
6.42722266
],
[
9.72501754,
2.35846213,
0.12129044
],
[
9.80840859,
0.70995556,
5.23166294
],
[
1.25261512,
9.85122432,
9.6627313
],
[
5.73063042,
6.28423398,
4.42199078
],
[
4.51980922,
10.65135326,
6.13285441
],
[
5.88130722,
2.54194229,
10.40999711
],
[
5.20475095,
6.66795013,
9.72272999
],
[
10.93056211,
5.99768029,
7.06398853
],
[
7.153758,
4.67352472,
1.42363707
],
[
4.13631071,
1.20460864,
2.988249
],
[
8.58505113,
7.86322707,
8.4118198
],
[
10.13155435,
5.86236478,
2.10551959
],
[
2.43439788,
2.00560598,
5.86026971
],
[
4.7000753,
10.32024905,
11.26540145
],
[
0.92769911,
2.58384407,
3.03577533
],
[
9.31013232,
10.35534143,
11.23782079
],
[
2.86088932,
7.53056063,
6.65134736
],
[
2.26923433,
1.20937237,
0.08844958
],
[
2.8984205,
4.21632431,
8.6671403
],
[
3.57480977,
4.2674727,
0.53952059
],
[
7.19995833,
8.09631593,
0.661945
],
[
7.54825377,
11.03874222,
2.37895378
],
[
3.43829672,
8.79905604,
3.26917122
],
[
8.53892604,
3.78267282,
4.93626302
],
[
0.8375041,
5.21412479,
8.41201637
],
[
7.33957624,
7.52207083,
4.77569711
],
[
6.05343482,
0.41289586,
6.89378389
],
[
10.52624861,
10.01452938,
5.37474078
],
[
3.47820552,
8.96982365,
1.3153439
],
[
0.27221195,
4.58812777,
3.12640494
],
[
10.4244969,
2.01766878,
3.81690495
],
[
3.60445332,
6.12547049,
8.18634225
],
[
9.51549132,
7.46397426,
6.5756962
],
[
8.14457291,
9.85574753,
8.08337475
],
[
1.04399492,
6.50978314,
5.84743719
],
[
8.44584664,
8.62233317,
10.46798753
],
[
9.52759762,
1.14013545,
7.2587468
],
[
1.61153983,
8.73052823,
7.7099225
],
[
3.68745281,
6.24291092,
11.25072186
],
[
2.79127149,
0.06745082,
6.80331561
],
[
10.15433344,
4.30411859,
0.57614688
],
[
2.01157563,
3.64458157,
4.73657095
],
[
1.95507981,
4.38003847,
10.56915498
],
[
3.58809582,
2.38428433,
10.54701568
],
[
8.95078468,
0.67987368,
1.28085867
],
[
5.42787592,
3.54573089,
0.82641451
],
[
8.64970763,
9.30800146,
1.5856611
],
[
11.15837299,
9.98748892,
11.03182077
],
[
2.94098234,
5.31613958,
2.17450727
],
[
1.73500203,
8.04518692,
10.29076276
],
[
6.69307466,
4.28141269,
5.5126409
],
[
10.10984795,
7.19863118,
3.64693494
],
[
8.33625985,
10.49435185,
4.15854496
],
[
0.87906339,
0.90501656,
10.03173568
],
[
2.98560491,
10.80049434,
10.34405674
],
[
10.05336788,
6.33367535,
9.01879133
],
[
9.8568141,
4.58134885,
6.20206392
],
[
8.34491971,
6.56558435,
1.34228478
],
[
6.22873232,
9.83391492,
1.32214219
],
[
5.91547794,
5.15713296,
2.88598235
],
[
5.13621067,
7.84626141,
3.30335882
],
[
2.17803405,
9.03583086,
5.2704475
],
[
8.92283411,
0.6580746,
9.94869155
],
[
6.44344647,
6.23048387,
11.25235604
],
[
4.44113002,
8.82505295,
6.88342709
],
[
0.13363364,
10.70883487,
8.19783132
],
[
4.84257749,
4.30413819,
9.61145341
],
[
2.09600515,
1.1968982,
3.88754878
],
[
1.58789404,
2.60020428,
7.72148068
],
[
0.35897014,
6.26673481,
0.67328917
],
[
3.50124008,
0.19594244,
1.29131437
],
[
6.11217696,
0.99286907,
2.54249426
],
[
4.48928764,
1.82054841,
5.00583258
],
[
6.90795874,
7.07205336,
8.66017523
],
[
5.71732998,
0.50429634,
10.38463285
],
[
3.69401149,
6.25579953,
5.06714358
],
[
0.38736732,
1.00087736,
6.02130036
],
[
1.85190702,
7.5745679,
2.91337313
],
[
8.60861343,
4.42982075,
2.94268619
],
[
10.68555049,
3.05829678,
9.65978992
],
[
2.94229113,
2.51147882,
1.88500993
],
[
7.75008632,
3.08832677,
0.10576872
],
[
0.38511818,
2.09964987,
1.06800201
],
[
4.28694944,
10.60881702,
4.09701156
],
[
8.0390054,
2.03563915,
5.57333694
],
[
5.35156698,
8.50160763,
10.61475224
],
[
6.82395964,
2.3087279,
8.43425254
],
[
4.06458378,
3.07109237,
7.25625894
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_630"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6850805473540844549182275
|
6850805473540844549182275234597289322869094888110259299718971255978158112784416526392153545404986666246288554641713540633725377771488586753431494653147608
| 2025-04-16T16:44:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.388399
|
[
[
0.36164337,
-0.00877206,
-0.34747779
],
[
-0.26611213,
-0.02861742,
0.09489715
],
[
0.24698499,
-0.39623893,
-1.12689059
],
[
-0.48044608,
-0.11596521,
0.67373888
],
[
0.86266831,
1.46726681,
-2.24698773
],
[
-0.18829765,
-0.08344519,
-1.69589463
],
[
-0.1729289,
-0.06503465,
-0.73172889
],
[
-0.40028334,
0.27951211,
-0.08556977
],
[
-0.29302118,
-0.43660388,
0.6692242
],
[
-1.36732536,
-1.01341812,
-0.02061169
],
[
0.53068935,
0.44092168,
0.30610336
],
[
0.23064477,
-0.33074959,
-0.66223397
],
[
-0.02003914,
0.75246069,
0.19220257
],
[
-0.5236534,
0.07619966,
0.33024828
],
[
0.24317439,
-0.57817966,
-0.53351341
],
[
0.83823917,
0.13019655,
1.09418792
],
[
-0.33522416,
1.27209319,
-0.94210604
],
[
-0.63253366,
1.90593418,
0.03997041
],
[
0.15308285,
0.03034992,
-0.00222926
],
[
0.11351877,
0.32878383,
-0.32994796
],
[
-0.22878316,
0.73380416,
-0.04356398
],
[
-0.40120128,
0.18340803,
-0.04135853
],
[
0.90200413,
-0.04665559,
-0.05694713
],
[
-1.16441873,
0.57340582,
-0.4665605
],
[
0.61800221,
-0.21426687,
0.34828981
],
[
0.11992368,
0.44565558,
-0.30249277
],
[
0.43446609,
0.62001378,
-0.54287806
],
[
0.04380716,
-0.3382825,
0.20227685
],
[
0.4331352,
-0.06472533,
-0.39700954
],
[
-0.28481397,
-0.50028101,
0.46959058
],
[
-0.01898272,
0.55703294,
-0.30252271
],
[
-1.84890141,
-0.7137676,
-0.97287032
],
[
-0.19735201,
-0.23592456,
0.56626307
],
[
-0.1985541,
0.23929301,
-0.09244526
],
[
0.3942678,
-0.46130748,
0.39779311
],
[
1.43103114,
0.81364771,
0.80687512
],
[
0.08055903,
-0.18920186,
-0.59803646
],
[
0.41281463,
0.12072165,
0.44055718
],
[
-0.29974431,
0.78495717,
0.0305564
],
[
-0.37485487,
0.72982205,
-0.86263608
],
[
0.84491507,
0.32278541,
0.46406107
],
[
-0.4306844,
0.35250453,
-0.10659438
],
[
-0.1164233,
0.07419959,
0.4051375
],
[
-0.25530292,
-0.10672512,
0.66316881
],
[
0.56472345,
0.00758583,
-0.70443601
],
[
0.82351012,
-0.48148649,
-0.47527314
],
[
0.01544476,
1.2957078,
-0.95638179
],
[
-0.91326655,
-0.50994246,
-0.37370307
],
[
-0.68173442,
-0.6814118,
1.11938453
],
[
-0.01578143,
0.15006724,
-0.04650277
],
[
0.34382125,
0.65557899,
0.51528246
],
[
0.15961444,
0.10062114,
-0.25298229
],
[
0.21058211,
1.2991789,
0.05226504
],
[
-0.02564875,
0.2680778,
0.12879159
],
[
0.73975565,
0.23635831,
0.84290233
],
[
0.84103231,
-0.33749873,
0.14182083
],
[
0.40622387,
0.00921987,
0.54223822
],
[
-0.96357449,
-0.57095133,
-0.4545158
],
[
0.53374061,
0.00550978,
-0.46164589
],
[
0.07175973,
0.84394512,
1.20966919
],
[
0.35945412,
-0.82689705,
0.3473225
],
[
0.55214409,
0.31458393,
0.82846714
],
[
0.75882937,
0.10024951,
0.5148308
],
[
-0.30305336,
-0.00476903,
-0.24142399
],
[
-0.03506696,
-0.60288501,
0.00100836
],
[
-0.39327054,
-0.15635999,
0.42492
],
[
-0.44817602,
0.1593754,
0.29591374
],
[
0.00703575,
0.02890014,
0.57939663
],
[
-0.12921958,
-0.68443297,
0.5830468
],
[
-0.85552561,
0.72252676,
0.70668311
],
[
-0.78927904,
-0.04509451,
0.79280383
],
[
-0.63023333,
-0.48709974,
0.43136919
],
[
0.02813265,
-0.82598951,
0.3680869
],
[
-0.13474518,
-0.35659226,
-1.53887145
],
[
0.90458596,
-0.11654424,
0.90381329
],
[
0.52769966,
-0.61436498,
-0.29016493
],
[
-0.70026192,
-0.91249748,
0.09491489
],
[
-0.60620688,
-0.94731693,
-0.41237715
],
[
-0.32702334,
-1.53139676,
-0.97392
],
[
0.20932773,
0.11131906,
-0.05547588
],
[
1.03027871,
-0.41462234,
-0.91083748
],
[
-1.06781979,
-0.08113875,
0.43499836
],
[
-0.33853315,
-0.04676778,
0.32620357
],
[
-0.25742837,
-0.39368071,
0.03173791
],
[
-0.35670996,
-0.58770633,
0.63841461
],
[
0.56085365,
-0.20850051,
0.20270644
],
[
0.15390762,
-0.13658782,
0.19840016
],
[
0.38247185,
0.5865957,
-0.84596303
],
[
0.0003627,
-0.43884051,
0.92015753
],
[
1.29487847,
-0.58266615,
-0.26207677
],
[
-0.79643427,
-0.06779116,
0.13077164
],
[
-0.22068434,
-1.08678428,
0.00773881
],
[
0.57577408,
0.28859216,
0.70096279
],
[
-0.25088069,
0.05298193,
-0.37178531
],
[
0.04763304,
0.2551567,
-0.05443239
],
[
0.3021691,
-0.19286013,
0.07620008
]
] |
[
[
0.02364396648796737,
-0.004441874171429677,
-0.0016419451987050241
],
[
-0.004441874171429677,
0.023934223113836615,
0.0029991275728394402
],
[
-0.0016419451987050241,
0.0029991275728394402,
0.02245801263910192
]
] | true
| null | null | null | null | null | 2.818869
| 0.912478
| null |
CO_7150882437463940091718115
|
7150882437463940091718115111975657873597602937749173725980492803715328386442424069417530738409393403706995229013023976975731426607266870912972339297087084
|
12639205786825136782676830219335317412915597631637916729493113454975827967665154217665584906056039302903198821140975027504128345881971434781271016136217825
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30347735,
1.53318987,
8.61506674
],
[
0.98537163,
10.35463492,
6.45475256
],
[
1.76906217,
5.7285161,
4.15147067
],
[
2.32020609,
7.01770935,
0.98747462
],
[
10.92913187,
5.20124706,
10.39166465
],
[
9.03063252,
8.66959394,
4.93242558
],
[
7.60226661,
0.41642388,
7.93505156
],
[
5.7959531,
2.66764377,
6.22945753
],
[
9.73353147,
2.36024518,
0.11910791
],
[
9.88395279,
0.91131092,
5.45927487
],
[
1.39586608,
9.89052676,
9.70745776
],
[
5.89689872,
6.66891145,
4.46465345
],
[
4.44836983,
10.68830799,
5.99208383
],
[
6.26268733,
2.59060067,
10.03854814
],
[
5.27547975,
6.30080062,
9.59481313
],
[
10.89686712,
6.0280044,
7.16926793
],
[
7.27430839,
4.81569733,
1.32100222
],
[
4.02631663,
0.91682614,
2.96495657
],
[
8.34269391,
7.90256033,
8.17022653
],
[
10.0969811,
6.09521572,
2.16428246
],
[
2.4188355,
2.16267027,
5.9049819
],
[
4.24084871,
9.54246528,
0.20758933
],
[
0.6448324,
2.84816261,
3.12061668
],
[
9.45022676,
10.35651528,
10.97373813
],
[
2.80847666,
7.60006029,
6.88654906
],
[
2.88949474,
1.16155464,
11.10329721
],
[
2.84332648,
4.14962645,
8.63491419
],
[
3.63600068,
4.07464215,
0.70625986
],
[
7.23021604,
8.04645254,
0.26481512
],
[
7.48253478,
10.90479407,
2.15754376
],
[
3.41672922,
8.5252422,
3.76905617
],
[
8.67291837,
3.92503305,
4.88781502
],
[
0.97997899,
5.33441109,
8.61999385
],
[
7.52244788,
7.4107896,
5.26384861
],
[
5.96507169,
0.50080525,
6.59802437
],
[
10.42325223,
10.20023534,
5.41146087
],
[
3.68619784,
8.38501329,
1.80152745
],
[
0.07059795,
4.89506548,
3.22556061
],
[
10.35484927,
2.31193824,
4.14206442
],
[
3.60803572,
6.21723634,
8.2545773
],
[
9.70964074,
7.58085954,
6.62180374
],
[
8.09225701,
9.77456054,
7.45129807
],
[
1.19798459,
6.45756547,
5.97982276
],
[
8.38483485,
8.79001257,
9.98000257
],
[
9.40752103,
1.22619574,
7.4610322
],
[
1.4729656,
8.7785056,
7.92395075
],
[
3.56102499,
5.86594559,
11.16470043
],
[
2.83127965,
0.18106787,
6.76858759
],
[
9.7614067,
4.61785878,
0.46779819
],
[
1.88896145,
3.83509601,
4.80526633
],
[
2.51942809,
3.18782051,
10.39462472
],
[
4.72480408,
1.58555947,
10.60506513
],
[
8.90341254,
0.49302355,
1.0565919
],
[
5.54154553,
3.80403186,
0.95598776
],
[
8.52572156,
9.34991468,
1.10809106
],
[
11.19432936,
9.64890754,
10.93435593
],
[
2.58460994,
5.12969528,
2.1144389
],
[
2.49229823,
8.52614483,
10.95525408
],
[
6.66501011,
4.36584062,
5.45621068
],
[
9.81131258,
7.50825263,
3.48889246
],
[
8.22733324,
10.43814696,
3.93785334
],
[
1.26849394,
0.72421516,
9.92590907
],
[
3.27310904,
10.6589581,
10.05912374
],
[
9.9130217,
6.34175049,
9.03556722
],
[
9.89335224,
4.71520251,
6.19690002
],
[
8.45092012,
6.71342446,
1.21440179
],
[
6.15331105,
9.70436502,
1.03165012
],
[
6.16481893,
5.90193652,
2.68325986
],
[
5.40908654,
8.46669074,
3.85318863
],
[
2.14729709,
8.99891318,
5.3467884
],
[
10.03470618,
0.83146183,
10.07344849
],
[
6.80429675,
6.00042601,
10.92991576
],
[
4.33546304,
8.93660767,
6.79904516
],
[
0.15710643,
10.79929907,
8.26894113
],
[
4.88272794,
4.21077872,
9.3968299
],
[
1.85105957,
1.4835457,
3.934182
],
[
1.57219026,
2.82848408,
7.7552765
],
[
0.35200587,
6.51241296,
0.59825967
],
[
3.53563864,
11.23957846,
1.33377764
],
[
5.94324791,
0.78827437,
2.64672002
],
[
4.26663375,
1.79773738,
5.03903496
],
[
6.77751539,
6.81336538,
8.25100385
],
[
7.3002159,
0.64731402,
9.79491181
],
[
3.70194988,
6.73057785,
4.91415374
],
[
0.45530215,
1.11236173,
6.14666706
],
[
1.67079962,
7.44469974,
3.01326906
],
[
8.6408349,
4.62189664,
2.97674044
],
[
10.71192693,
3.19563643,
9.87396976
],
[
3.03217038,
2.33494062,
1.54696218
],
[
7.71374044,
3.10649394,
0.04709026
],
[
0.05490708,
2.38280979,
1.29223569
],
[
3.8621503,
10.60708927,
4.07684088
],
[
7.99441059,
2.05198112,
5.22590979
],
[
5.36714601,
8.12329352,
10.54838973
],
[
6.69732403,
2.45081746,
8.03155996
],
[
3.94492842,
3.34832094,
6.98044612
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3820"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6857009855229696796638753
|
6857009855229696796638753181606671731249823805549329380444323177598862556461899434174609893165515244961227940768032041607392931434751395851657447907697533
| 2025-04-16T16:29:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.032284
|
[
[
-0.14159347,
0.57704783,
-1.40480733
],
[
0.57499852,
-0.27560065,
-1.14318709
],
[
-0.00126233,
0.50305749,
-1.70174249
],
[
-0.15098255,
-1.26196685,
1.20939772
],
[
0.42160565,
-0.04526703,
0.74563111
],
[
0.97920558,
-0.62885062,
-1.60494783
],
[
0.04447458,
0.18125524,
-1.56072597
],
[
0.70740059,
-0.4081177,
0.41524873
],
[
-0.65384619,
1.59954541,
0.78527062
],
[
0.20857438,
0.02803971,
0.09984802
],
[
1.66537594,
0.51043622,
2.00747575
],
[
0.76208984,
-1.13081888,
-1.37568749
],
[
0.7895111,
0.14158412,
-0.0432295
],
[
1.62681665,
0.43495212,
0.60190169
],
[
0.17792366,
-0.97555437,
-0.01526008
],
[
-0.88065601,
-1.51743364,
-0.55800411
],
[
-0.35574593,
1.62561665,
-0.43190774
],
[
0.00117601,
0.20832808,
0.50698797
],
[
0.33190781,
-1.20704647,
-0.95715767
],
[
-0.19410413,
0.78061552,
-1.48208737
],
[
-0.3539804,
0.51838793,
0.62917722
],
[
-1.25755465,
-0.10339953,
0.54977445
],
[
-0.51397026,
-0.02604005,
-0.36919427
],
[
1.66847024,
1.13898124,
-0.6260206
],
[
0.16671369,
0.76707449,
-0.07613774
],
[
0.37140718,
-0.35347685,
0.28196621
],
[
-0.77108471,
0.56452079,
1.33024744
],
[
-0.37032896,
-0.21050377,
-0.2141451
],
[
-0.63542268,
-1.37223851,
0.55312814
],
[
-0.1512898,
0.13337031,
0.86614538
],
[
-0.19887864,
-1.17501987,
0.12388681
],
[
-0.3279541,
-0.5870657,
0.19121224
],
[
-0.15604293,
1.09647842,
-0.79999154
],
[
-0.39256132,
-0.01370623,
-0.12127034
],
[
0.32436531,
-0.61062836,
0.5303215
],
[
0.2796002,
0.44042927,
0.57092705
],
[
0.39488516,
0.50414673,
-1.52999725
],
[
1.10200714,
0.03040164,
0.63512763
],
[
0.32271359,
0.61419208,
-0.20631843
],
[
-0.20376663,
-0.30050697,
0.03907306
],
[
0.07414511,
0.5763252,
1.20477735
],
[
-0.21435546,
0.58195532,
0.28002089
],
[
0.09043742,
0.41199236,
0.29248335
],
[
0.00178357,
0.59667861,
0.74229568
],
[
-0.23789734,
0.12730169,
0.12296068
],
[
-0.12324813,
0.02899135,
1.07190626
],
[
-0.02145132,
0.26712106,
0.39822299
],
[
-0.36152336,
0.4752841,
0.56499693
],
[
-0.37730357,
-1.23452685,
0.17433554
],
[
0.38418629,
0.18586416,
0.52425172
],
[
-0.13181438,
-0.24813984,
0.51361605
],
[
0.05705258,
-0.16032984,
0.05614548
],
[
-0.11701953,
0.17069393,
0.06414043
],
[
-0.15658846,
-0.39933812,
-0.36458526
],
[
0.31301347,
0.12888782,
-0.53401553
],
[
-0.65043478,
-0.3747391,
-0.91701615
],
[
-0.70495327,
0.54375999,
0.65060533
],
[
0.07824202,
0.61033495,
-0.76964103
],
[
0.36486264,
-0.48011817,
0.53939523
],
[
-1.05957148,
0.70712347,
0.78781602
],
[
-0.13604097,
0.08983769,
-0.24470484
],
[
0.00475256,
0.36204974,
0.94077726
],
[
-0.24222701,
-0.74554008,
0.19658672
],
[
0.48918134,
0.23987978,
-0.58024287
],
[
0.10987661,
0.28757553,
0.31591335
],
[
-0.56480457,
-0.2815054,
-0.29849437
],
[
0.37767007,
-0.13260801,
-0.36432782
],
[
0.39902791,
-0.25465561,
0.7592094
],
[
-0.57453295,
0.82483273,
-0.18564347
],
[
-0.50110293,
0.36382114,
-0.69263075
],
[
-0.03246146,
-0.74688005,
-0.14737822
],
[
-0.2018964,
0.40920897,
-0.45199002
],
[
0.09844813,
-0.26668859,
0.29814569
],
[
-0.94732053,
0.29721129,
0.099133
],
[
0.51540934,
-0.12680786,
-0.11249101
],
[
0.51167132,
-0.7590709,
-0.27756091
],
[
-0.02093834,
-1.04171123,
-0.58794618
],
[
0.5772493,
-0.25006101,
-0.35336806
],
[
-0.3083532,
0.0519182,
-1.62777795
],
[
-1.03738773,
0.37663044,
-0.05816639
],
[
-0.36118229,
0.60978347,
-0.49535274
],
[
0.13371707,
0.18542376,
0.08784473
],
[
-0.4343427,
-0.38936182,
0.01359889
],
[
-0.27193928,
-0.43894683,
0.02391131
],
[
0.43557924,
-0.02278879,
0.7901183
],
[
-0.40038727,
-0.06621405,
1.22266822
],
[
-0.15130896,
-0.2989783,
-0.13022535
],
[
-0.32962423,
0.33755138,
0.640327
],
[
0.00025588,
-0.6948918,
0.10165507
],
[
0.70616788,
-0.37716084,
0.098127
],
[
-0.1741554,
-0.1282005,
-0.77252647
],
[
0.10963538,
-0.34501061,
-0.18953545
],
[
0.38105355,
0.64594346,
0.32514419
],
[
0.09784538,
0.06317936,
0.35879032
],
[
-0.40465249,
-0.04513949,
-0.38727253
],
[
-0.27857323,
-0.44219898,
-0.25838041
]
] |
[
[
0.05278662887227171,
0.00016694980848393616,
-0.00044990472376265
],
[
0.00016694980848393616,
0.03510147697194509,
0.007577961763003152
],
[
-0.00044990472376265,
0.007577961763003152,
0.03950288204080627
]
] | true
| null | null | null | null | null | 2.657815
| 0.965105
| null |
CO_2820708577823727505892398
|
2820708577823727505892398855191490348639957388450616028446880316588808474265189695567447414170660256014641819064809097019723226278410285350083829260019938
|
839458076200451763174426309097979844086111348533136368850212710006972146839600915445460964871105818645446101112221396000092786445107001052055909176500152
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18856636,
1.38067247,
8.37306129
],
[
0.91656975,
10.24523858,
6.37243454
],
[
2.05533467,
5.58484425,
4.01564012
],
[
2.26048633,
7.21884151,
0.86712555
],
[
11.16566571,
5.05715681,
10.17898813
],
[
9.19097252,
8.48966855,
4.84171938
],
[
7.5797736,
0.52221629,
8.45940086
],
[
5.89613386,
2.68837368,
6.32057046
],
[
9.73797266,
2.24668546,
11.29809955
],
[
9.53746657,
0.66433225,
5.3081544
],
[
1.34571469,
9.96469726,
9.60597104
],
[
5.91355146,
6.58168161,
4.55002038
],
[
4.52817213,
10.81377087,
6.02010997
],
[
5.93909008,
2.70061537,
10.22133708
],
[
5.17521855,
6.54167005,
9.66370858
],
[
10.98015292,
6.07668238,
7.10333368
],
[
7.26372127,
4.77783556,
1.35649861
],
[
4.0353072,
1.10554723,
2.98027515
],
[
8.34826895,
8.01002327,
8.34442801
],
[
10.25857924,
5.88777583,
2.16930361
],
[
2.43563802,
2.06024977,
5.86722266
],
[
4.30692072,
9.73018688,
0.18860032
],
[
0.72055175,
2.61136139,
3.08237344
],
[
9.4413206,
10.21994445,
11.28440326
],
[
2.88950879,
7.53542294,
6.68207638
],
[
2.45913709,
1.28305683,
11.32033606
],
[
2.89846298,
4.24287602,
8.44260469
],
[
3.62511117,
4.24352169,
0.51301239
],
[
7.27743478,
8.04647644,
0.47181259
],
[
7.47417085,
10.93566925,
2.31181724
],
[
3.54677842,
8.67730393,
3.7280909
],
[
8.61658648,
3.88040617,
4.82025079
],
[
0.99648682,
5.19600759,
8.44394248
],
[
7.60195618,
7.41426528,
5.21298674
],
[
6.01316133,
0.58779026,
6.90944949
],
[
10.51432143,
10.04377175,
5.31079883
],
[
3.6200302,
8.59958547,
1.75360968
],
[
0.24766807,
4.62622883,
2.99347781
],
[
10.27358251,
2.07370553,
4.09105301
],
[
3.69903196,
6.3279631,
8.10563981
],
[
9.77520496,
7.66235096,
6.63588569
],
[
7.90473877,
9.85907344,
7.9420923
],
[
1.31874424,
6.25931656,
5.89148875
],
[
8.52221382,
8.59754389,
10.28521389
],
[
9.31253158,
1.03749538,
7.31424087
],
[
1.69285123,
8.76497086,
7.78104126
],
[
3.61616649,
6.20753983,
11.0822426
],
[
2.73915556,
0.03762759,
6.56454792
],
[
10.03794756,
4.46092728,
0.3968139
],
[
1.93114126,
3.65224861,
4.64162286
],
[
2.0670305,
3.97891911,
10.39744555
],
[
4.02598196,
2.18617059,
10.65955189
],
[
8.85718457,
0.50938829,
1.11591434
],
[
5.54223766,
3.77400005,
0.88174804
],
[
8.59203784,
9.28185105,
1.53248086
],
[
0.04253068,
10.00956976,
11.21908658
],
[
3.03815862,
5.18046866,
2.14594944
],
[
2.397372,
8.62294055,
10.82781747
],
[
6.66779469,
4.43204587,
5.30659976
],
[
10.26085773,
7.2830377,
3.60270607
],
[
8.33471473,
10.50679102,
4.16168392
],
[
1.15584931,
0.75685288,
9.76050362
],
[
3.23209504,
10.95824723,
10.24116776
],
[
9.96016045,
6.24233334,
9.00476183
],
[
9.9251271,
4.71784287,
6.06945662
],
[
8.51161774,
6.65370368,
1.37023535
],
[
6.13831186,
9.78211248,
1.21018561
],
[
6.16234467,
5.76334008,
2.75457666
],
[
5.49289146,
8.25873162,
3.73949375
],
[
2.10848431,
8.93328528,
5.27445261
],
[
9.46692753,
0.67724953,
9.92918829
],
[
6.58340959,
6.11873824,
11.20313333
],
[
4.43843347,
8.89369178,
6.40945385
],
[
0.06587466,
10.57034073,
8.16388107
],
[
4.71158895,
4.40434659,
9.6180838
],
[
1.99204439,
1.30355788,
3.96626106
],
[
1.64530847,
2.75285559,
7.70938729
],
[
0.32107585,
6.46692605,
0.51595433
],
[
3.45334248,
11.32046035,
1.48765867
],
[
6.0607272,
0.90539168,
2.70558145
],
[
4.45680128,
1.61924551,
5.1508318
],
[
6.73157259,
6.97156092,
8.3927337
],
[
6.60760883,
0.78150904,
10.13171716
],
[
3.76831794,
6.64480884,
4.87567246
],
[
0.30508261,
0.97507533,
6.16029436
],
[
1.89352443,
7.33758631,
2.89063755
],
[
8.74328418,
4.52911033,
2.94306256
],
[
10.67825913,
2.99300684,
9.5673742
],
[
2.82064086,
2.56141484,
1.71024979
],
[
7.76420872,
3.12992583,
11.26051762
],
[
0.07440422,
2.00204329,
1.25617464
],
[
4.03968947,
10.64750393,
4.06136188
],
[
7.83150308,
2.02806092,
5.23410264
],
[
5.4249521,
8.4091049,
10.45293328
],
[
6.75793577,
2.63174745,
8.26362213
],
[
4.10323828,
3.44976687,
6.95292313
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2584"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6860835105871168404411251
|
6860835105871168404411251783016725614852087525932789336494995852318688160283898235410915675654686519205387640309168972869963857221666116878635638874832719
| 2025-04-16T16:31:33
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.718553
|
[
[
0.16410878,
-0.74372782,
-1.11905164
],
[
0.26511495,
0.88240624,
-0.13205009
],
[
0.00543113,
0.75602093,
0.65805643
],
[
2.05483629,
0.30053269,
-0.71476482
],
[
1.04500833,
0.29166452,
-1.1853391
],
[
-0.56752503,
-0.98958498,
1.65861465
],
[
0.6286961,
0.27117994,
1.08348402
],
[
-0.15597317,
0.16625735,
-0.49146298
],
[
-0.27395394,
-1.21116276,
0.4145855
],
[
1.49483679,
-0.03885249,
0.16975078
],
[
-0.34833339,
-0.94504839,
1.34972797
],
[
-0.38468406,
-0.99885347,
0.05083627
],
[
-0.01922988,
0.71688777,
-0.44983567
],
[
0.43595432,
1.43982152,
-0.28636791
],
[
1.18415442,
-0.22391556,
-0.528204
],
[
-0.72252585,
-1.35817514,
-0.31146847
],
[
-1.51366968,
0.43589974,
-1.04488045
],
[
-0.07637544,
0.4415518,
-0.14347036
],
[
-0.12110452,
-0.54729687,
-0.27615478
],
[
-0.08993911,
-0.20514958,
0.1203118
],
[
0.17106255,
-1.34140775,
0.92512891
],
[
0.71988809,
-0.76198835,
0.31489983
],
[
0.21598885,
-0.78764814,
-0.99825453
],
[
-0.44029108,
1.19259405,
0.17484636
],
[
-0.36193755,
-0.79330662,
-0.53818634
],
[
-0.59351943,
1.12736835,
0.01245439
],
[
-0.52992648,
0.03218856,
-0.72075097
],
[
0.06903335,
-0.04003822,
0.73276074
],
[
-1.24884601,
0.23399824,
-0.79391998
],
[
-0.5301296,
1.55345965,
-1.4167976
],
[
0.51015123,
-0.38569973,
0.26940322
],
[
-0.01762383,
1.09545981,
1.88742734
],
[
-0.56930078,
0.29990393,
-0.4569495
],
[
0.04668689,
0.64757232,
-0.51864248
],
[
-0.20073534,
-0.3525911,
-0.02715522
],
[
-0.03011812,
0.1939193,
0.12720136
],
[
-0.47040304,
-0.59624806,
-0.90093891
],
[
0.20248682,
-0.72102177,
0.00630121
],
[
-0.70812803,
0.03203912,
0.47899192
],
[
0.1635123,
0.89485107,
-0.2162246
],
[
0.41917606,
1.25413637,
-0.15583948
],
[
-0.22298654,
-0.19332542,
0.10760998
],
[
-0.25728783,
0.53686664,
0.1417523
],
[
-0.24669986,
0.21874141,
0.58530325
],
[
-0.07724394,
-0.33431961,
-0.66722365
],
[
-0.09770778,
0.35068248,
0.1409846
],
[
-0.99519148,
0.51102277,
0.28421168
],
[
0.38298733,
-1.40345254,
0.24444991
],
[
-0.4902864,
0.38272588,
0.51156501
],
[
0.0316524,
1.04553282,
-0.92638015
],
[
0.20105895,
-0.47431847,
1.06878243
],
[
0.58594568,
0.11387579,
-0.17310527
],
[
-0.11353619,
-0.67945823,
0.61136686
],
[
-0.29189745,
0.09088637,
0.17735771
],
[
0.55227343,
-0.16073798,
0.17813319
],
[
-0.34215445,
-0.07339989,
-0.81769201
],
[
0.00485816,
-0.34432051,
0.04831102
],
[
-0.02753685,
1.01512792,
0.63892399
],
[
-0.29015648,
-0.60888356,
0.0645127
],
[
-0.1624661,
-0.14674598,
-0.37655582
],
[
0.33807936,
-0.46797824,
-0.08170058
],
[
0.34833448,
0.05522854,
0.19542932
],
[
0.5942684,
-0.54076735,
-1.03439953
],
[
1.0594784,
-0.40069793,
0.58438579
],
[
0.70738168,
0.18081251,
-0.13147836
],
[
0.3265219,
0.01629754,
0.02950659
],
[
0.05260635,
-0.66153763,
0.24318611
],
[
0.41527124,
-0.86358817,
0.03502711
],
[
-0.39063721,
0.95873776,
0.33504022
],
[
-0.99060607,
0.72015712,
0.14889176
],
[
0.10429139,
-0.3355814,
-0.41071018
],
[
0.69860968,
0.15198667,
0.1395492
],
[
1.10577267,
-0.35489946,
0.58677346
],
[
-0.11532027,
0.22488961,
0.08974057
],
[
-0.4473919,
-0.59010103,
0.04850412
],
[
-0.67930318,
0.70055376,
-0.439012
],
[
0.45698698,
0.39614544,
0.55624126
],
[
-0.91335833,
-0.03208697,
0.03599164
],
[
0.3431348,
0.38424122,
-0.65407965
],
[
0.44498672,
-0.66765782,
0.03433724
],
[
0.33582517,
0.00896851,
-0.06175686
],
[
0.05406462,
-0.18191028,
0.05191974
],
[
-0.40413863,
-0.79671594,
-0.12481567
],
[
0.26750822,
0.07368857,
-0.52931098
],
[
-0.49090121,
-0.29546675,
-0.29039446
],
[
-0.85121696,
-0.68911111,
-0.10807791
],
[
0.8369868,
0.14153632,
-1.05287764
],
[
0.14816342,
0.40877728,
-0.50475543
],
[
-0.04671553,
-0.23128081,
0.56768621
],
[
-0.43585423,
0.647973,
0.32345582
],
[
-0.55194962,
0.51260113,
0.86327616
],
[
0.64160598,
0.37733378,
1.11738798
],
[
-0.31804347,
-0.72611812,
-0.02566883
],
[
0.03188728,
0.72234118,
0.58005371
],
[
-0.06318393,
0.16090062,
0.44757349
],
[
-0.4730447,
0.02331784,
-0.36124145
]
] |
[
[
0.04454729066909126,
0.004224353146921166,
0.004685854588398199
],
[
0.004224353146921166,
0.038064424950570344,
0.006075881387620857
],
[
0.004685854588398199,
0.006075881387620857,
0.032378184100637704
]
] | true
| null | null | null | null | null | 2.196261
| 0.959258
| null |
CO_2597502942842462530633118
|
2597502942842462530633118762803381684525026277171132718559058872659901704404176539306884628467270688696842740194189451657570620955027869337879918887995457
|
2365469033692605529787700466851285345827907244350608113442915979190763823138185829038876628615022282647474221892188925756782054655427442275751138148313773
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.29520576,
1.49984598,
8.35622581
],
[
1.10953648,
10.22609629,
6.30305112
],
[
2.04737758,
5.62245145,
3.95481935
],
[
2.04620078,
7.20307055,
0.81245197
],
[
11.07537417,
5.08891365,
10.18972401
],
[
9.29401105,
8.63003466,
4.59555237
],
[
7.84860447,
0.41043191,
8.11191061
],
[
5.72568915,
2.62243433,
6.70856148
],
[
9.7531759,
2.31388715,
0.02522139
],
[
9.8457168,
0.76826536,
5.10435594
],
[
1.33808593,
9.8378627,
9.57191917
],
[
5.88319597,
6.61011436,
4.47428199
],
[
4.59181736,
10.75920163,
5.96040233
],
[
5.81297258,
2.3434686,
10.56012476
],
[
5.01332141,
6.54144606,
9.85961567
],
[
10.82192418,
6.08171859,
6.92420203
],
[
7.29670499,
4.66073638,
1.38083935
],
[
4.15231846,
1.14451069,
3.0943149
],
[
8.33679653,
7.87683874,
8.35772267
],
[
10.2380501,
5.84188015,
2.12661374
],
[
2.44797397,
2.16639542,
5.96926974
],
[
4.58550872,
10.15387255,
0.21253989
],
[
1.07850076,
2.6821081,
3.05772237
],
[
9.50448409,
10.2104759,
11.21594807
],
[
2.99534005,
7.54608937,
6.6754793
],
[
2.22722741,
1.08716594,
0.20457816
],
[
2.73577573,
4.30594151,
8.70271996
],
[
3.5300023,
4.20525545,
0.46699662
],
[
7.26311038,
8.00637097,
0.59900867
],
[
7.58870933,
11.01828332,
2.41909211
],
[
3.48082673,
8.7223756,
3.3426377
],
[
8.23673813,
4.06006544,
4.66735419
],
[
0.77249582,
5.21918276,
8.36372484
],
[
7.51725781,
7.61835774,
4.88479808
],
[
6.22581474,
0.47234111,
6.71615828
],
[
10.72627275,
10.01115057,
5.2196382
],
[
3.31582813,
8.91971101,
1.39736214
],
[
0.29159455,
4.78426961,
3.16205711
],
[
10.91331242,
1.59340564,
3.65516473
],
[
3.49478926,
6.15539025,
8.21419799
],
[
9.55649636,
7.61006667,
6.52433595
],
[
8.11695815,
9.83572618,
7.86903267
],
[
1.24241988,
6.36427805,
5.84775781
],
[
8.48823796,
8.56583451,
10.34093602
],
[
9.40897507,
1.20347274,
7.23718972
],
[
1.82702869,
8.8179432,
7.7141653
],
[
3.71065313,
6.26035752,
0.06691981
],
[
2.87720863,
0.19001527,
6.63251741
],
[
10.08001577,
4.26618951,
0.45244438
],
[
1.96565912,
3.66729244,
4.78229328
],
[
1.76836008,
4.50407168,
10.48350562
],
[
3.49782649,
2.34372443,
10.63236776
],
[
8.96501448,
0.58279268,
1.13374807
],
[
5.48189851,
3.62138601,
0.9026744
],
[
8.62537187,
9.32685384,
1.52365594
],
[
0.05676298,
9.89501338,
11.24166389
],
[
2.71730913,
5.20753382,
2.09305765
],
[
1.74425419,
7.94169192,
10.29877355
],
[
6.54954601,
4.24655869,
5.81833735
],
[
10.21435128,
7.36901732,
3.46673446
],
[
8.45463791,
10.66729994,
4.20023793
],
[
0.9557615,
0.76465769,
9.88444653
],
[
2.88775067,
10.69401128,
10.54177962
],
[
9.72937092,
6.34086746,
8.81965181
],
[
9.57989913,
4.83254641,
5.92545191
],
[
8.38812235,
6.49340378,
1.39488675
],
[
6.23834715,
9.82279769,
1.43256159
],
[
6.47419328,
5.25826823,
3.19640356
],
[
5.16269769,
7.64990171,
3.04721829
],
[
2.37932527,
8.96042545,
5.14445564
],
[
9.07333575,
0.52476725,
9.91676657
],
[
6.41042524,
6.08909515,
0.02343359
],
[
4.50511967,
8.88841913,
6.46087766
],
[
0.12633718,
10.59238759,
8.07063683
],
[
4.62823031,
4.46378788,
9.83083419
],
[
2.28550288,
1.23630294,
4.05563604
],
[
1.46818011,
2.7364785,
7.74262117
],
[
0.20581467,
6.34204846,
0.59380319
],
[
3.46581881,
0.07010296,
1.55845284
],
[
6.13962767,
1.09400582,
2.73320822
],
[
4.49958677,
1.78190501,
5.21719521
],
[
6.59432153,
7.07195762,
8.52622595
],
[
5.71825356,
0.48161865,
10.90371538
],
[
3.81503614,
6.36911566,
5.09775512
],
[
0.49479934,
1.02704863,
6.19208145
],
[
1.95414308,
7.4743664,
2.95770509
],
[
8.80523292,
4.31960801,
2.79045781
],
[
10.52906344,
2.99754512,
9.62724624
],
[
2.89042603,
2.57447283,
1.82637452
],
[
7.77217396,
2.90162857,
11.32734804
],
[
0.47201187,
1.90814204,
0.9412607
],
[
4.28237049,
10.54900628,
3.92792866
],
[
8.4707636,
2.19827191,
4.90283642
],
[
5.38935964,
8.4385333,
10.64354765
],
[
6.5570089,
2.1591436,
8.58221002
],
[
3.97352931,
3.18243694,
7.37114614
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_309"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6859023628408402613436608
|
6859023628408402613436608876326569827892114099450319410659523508932533912909804472272359678406721114387460132597494839566335243153787583540305796453351338
| 2025-04-17T17:56:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.39884
|
[
[
0.36922123,
0.80621149,
0.09355886
],
[
-0.24777229,
0.10111969,
-0.05064019
],
[
0.57552419,
0.00283135,
-0.0217191
],
[
-0.60391502,
-0.66267591,
0.76159393
],
[
-0.94928183,
-0.59458569,
0.25766885
],
[
0.76478784,
-0.21320582,
-1.03955004
],
[
-1.25475587,
-0.78458893,
-0.56651478
],
[
-0.4236518,
0.31853968,
-0.72760768
],
[
-0.46819481,
-0.58500158,
-1.47273671
],
[
0.45494927,
0.76519123,
-1.48486446
],
[
0.80183318,
-1.08791956,
0.48373545
],
[
0.59223603,
0.8493988,
-0.50985608
],
[
2.12442426,
0.07509207,
-0.85281749
],
[
-0.30657844,
-1.07551236,
0.64449545
],
[
0.34594954,
-0.45840287,
-1.279228
],
[
-0.18337062,
0.1356474,
-0.35557102
],
[
0.44453042,
0.36986308,
-0.07950229
],
[
1.26390693,
-0.1391627,
1.26953812
],
[
0.82795772,
-0.02807142,
-0.37690633
],
[
-1.71459119,
1.65025685,
-0.54838994
],
[
0.28984233,
-0.21210809,
0.77248402
],
[
0.65777647,
-0.01823349,
-0.02159086
],
[
-0.96526472,
-0.69509787,
0.31805414
],
[
-0.73278643,
-0.42990841,
-0.6023391
],
[
0.6352384,
0.59322574,
1.45552567
],
[
-0.00570795,
0.93297751,
-0.65215768
],
[
-1.14797331,
0.1608768,
-0.51854849
],
[
-0.5795844,
-0.07402537,
-0.41712301
],
[
0.07633814,
0.48302541,
0.17305612
],
[
-1.00661427,
0.75740052,
-0.6525461
],
[
0.53824514,
-0.55460928,
0.66118025
],
[
-0.82901391,
-0.62127504,
-1.86369391
],
[
0.176066,
0.32881157,
-1.01515483
],
[
0.27951027,
0.07006876,
0.01074633
],
[
-0.39024944,
-0.54997879,
-0.24158476
],
[
0.14813962,
-0.06629538,
0.08178458
],
[
-0.08985516,
0.13674427,
-1.31388995
],
[
0.2964038,
-0.05527398,
0.10516168
],
[
-0.58333848,
-0.68891269,
0.09539794
],
[
-0.12820534,
-0.54374383,
-0.39027751
],
[
-0.07036752,
-0.83372719,
-0.0702492
],
[
-0.178287,
0.20344424,
0.19223862
],
[
-0.80433503,
0.30161328,
1.12893815
],
[
-0.01446463,
0.15459205,
1.31659247
],
[
-0.12088729,
0.15024263,
0.50735743
],
[
-0.0666887,
0.23771026,
0.81054354
],
[
-0.38183487,
0.45477494,
0.38078446
],
[
-0.55166874,
-0.16114847,
0.85642167
],
[
0.63678775,
1.04627052,
0.30349271
],
[
-0.24738342,
1.10110339,
-0.61334685
],
[
0.29360264,
0.05823723,
0.29712815
],
[
0.15549875,
-0.23283904,
0.55848524
],
[
-0.24860161,
0.25106391,
0.22275291
],
[
-0.57145748,
-0.00136755,
-0.69790349
],
[
0.04922935,
0.81744161,
-0.38942874
],
[
0.15363037,
-0.0217234,
0.21100921
],
[
0.18720789,
-0.32345114,
-0.36590411
],
[
-0.11311876,
1.07123627,
-0.52659423
],
[
0.38458013,
0.50107158,
-0.35582871
],
[
-0.23459335,
-0.2150043,
0.84624731
],
[
-0.40715873,
-0.48950386,
-0.07835432
],
[
0.05088742,
-0.06033719,
-0.09271454
],
[
0.63103391,
-0.90965909,
0.3459303
],
[
-0.38308071,
0.01743211,
-0.23117629
],
[
0.41605434,
0.46989954,
0.62181642
],
[
0.01608014,
0.05923522,
-0.92715636
],
[
-0.2501253,
0.27746833,
-0.30576814
],
[
-0.52444812,
0.02715437,
0.77398746
],
[
-0.02903197,
-0.39261413,
0.58542069
],
[
0.11465811,
0.42010962,
-1.0200014
],
[
0.57320694,
-0.58001952,
0.93628923
],
[
0.79785446,
-0.54654945,
0.12263383
],
[
-0.192571,
0.40040703,
0.01755671
],
[
0.10989343,
0.33562895,
-0.63316557
],
[
1.28073193,
-0.82443563,
-0.24120253
],
[
0.55368282,
-0.81603085,
-0.06222027
],
[
0.10138894,
0.08789914,
0.37338371
],
[
0.63763212,
-0.42352739,
0.92099303
],
[
0.71221504,
-0.51114495,
0.17640541
],
[
0.31931572,
-0.90525491,
-0.06551247
],
[
-1.05323472,
0.01592496,
-0.70381139
],
[
-0.09601344,
0.11378051,
0.78356949
],
[
-0.79208348,
0.0219226,
-0.01114266
],
[
-0.11236171,
-0.4992508,
-0.30283457
],
[
-0.50408592,
-0.85000146,
0.24995441
],
[
-0.84700745,
-0.80542768,
0.54735966
],
[
0.42710159,
-0.12335075,
1.18882694
],
[
0.23289906,
-0.14415117,
0.13441952
],
[
-0.03134585,
1.26628918,
-0.59739857
],
[
-0.13448599,
0.38076806,
0.16591499
],
[
1.0611622,
0.69021878,
0.70643827
],
[
-0.32266098,
0.22422218,
-0.06938922
],
[
0.40037456,
0.11370984,
0.17498347
],
[
-0.38423706,
0.62754427,
0.50203775
],
[
0.62179661,
0.17059463,
0.72419164
],
[
-0.2720758,
0.15161565,
0.67154265
]
] |
[
[
0.051271524920256786,
0.0034903749982368986,
-0.0026307338562307904
],
[
0.0034903749982368986,
0.046216935479327155,
0.0011166425703470109
],
[
-0.0026307338562307904,
0.0011166425703470109,
0.03643491511619491
]
] | true
| null | null | null | null | null | 2.44211
| 0.953066
| null |
CO_5861878842875648200457266
|
5861878842875648200457266387420350634171441292744150174976140934779216870217824642025481220862798017099962407116983131062946881584656352776149105313497719
|
3344619455513132883785003321110129129976094095281692016816396546437211167615708255546144303971401410556992915806802819833418548957819234208508597366955552
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01497665,
1.49270145,
8.3123835
],
[
1.076329,
10.22228707,
6.28884114
],
[
1.98755993,
5.66157737,
3.92024156
],
[
2.25938951,
7.34077014,
0.68685959
],
[
11.28122396,
5.10958498,
10.18420584
],
[
9.08314511,
8.45826518,
4.82002851
],
[
7.8545228,
0.44933249,
8.30533131
],
[
5.91087621,
2.47011361,
6.4480491
],
[
9.74061913,
2.37557168,
0.13408161
],
[
9.81268232,
0.72603763,
5.35578406
],
[
1.22651365,
9.94127012,
9.61966178
],
[
5.75442667,
6.29328607,
4.43811693
],
[
4.47143215,
10.58267476,
6.10411383
],
[
5.88591676,
2.55135035,
10.35618786
],
[
5.07170712,
6.67432595,
9.74456045
],
[
10.93565044,
6.08745883,
7.07442916
],
[
7.1950566,
4.7032836,
1.32288961
],
[
4.02294133,
1.1323005,
3.00158932
],
[
8.31788241,
7.89942159,
8.40739006
],
[
10.23383244,
5.75599808,
2.08803594
],
[
2.49616252,
2.15862471,
5.91357695
],
[
4.67210422,
10.26958126,
0.01238966
],
[
0.92645569,
2.69567818,
3.04768303
],
[
9.37171342,
10.3077913,
11.32638412
],
[
2.87043288,
7.45341749,
6.53783726
],
[
2.22096432,
1.20728422,
0.1200665
],
[
2.95884462,
4.23956042,
8.6555044
],
[
3.58666728,
4.23956518,
0.56326914
],
[
7.22160989,
7.98932203,
0.5932247
],
[
7.54421999,
10.96685837,
2.48163497
],
[
3.47234452,
8.86534411,
3.26276969
],
[
8.59500256,
3.83798698,
4.91799276
],
[
0.92433526,
5.19715528,
8.38644251
],
[
7.36664673,
7.44678234,
4.89152375
],
[
6.04903522,
0.36343886,
6.92012861
],
[
10.6427292,
10.13238221,
5.31651493
],
[
3.45521424,
8.9187395,
1.28089866
],
[
0.28678674,
4.72179733,
3.07727854
],
[
10.5283115,
2.27832391,
4.14545434
],
[
3.53848372,
6.31216597,
8.24364009
],
[
9.65994763,
7.79756496,
6.67308208
],
[
8.04529013,
9.84038885,
7.9096243
],
[
1.20625006,
6.3727086,
5.69437665
],
[
8.36013269,
8.65059077,
10.30855661
],
[
9.46241407,
1.07989158,
7.31216099
],
[
1.49947222,
8.65644373,
7.54254039
],
[
3.74945571,
6.25581947,
11.32954076
],
[
2.80092439,
0.11328996,
6.52202517
],
[
9.90656136,
4.30051579,
0.48402936
],
[
2.06010463,
3.67725237,
4.69883369
],
[
1.841083,
4.34933777,
10.56317094
],
[
3.55610559,
2.38650005,
10.51106792
],
[
8.91716526,
0.53190124,
1.270324
],
[
5.46306902,
3.57745805,
0.9131957
],
[
8.63002254,
9.24285666,
1.58450242
],
[
11.19441852,
9.87953676,
11.05451636
],
[
2.82248803,
5.1351321,
2.18022303
],
[
1.83747929,
8.11226477,
10.32277735
],
[
6.67696846,
4.24341519,
5.56415547
],
[
10.04884444,
7.34500524,
3.47938221
],
[
8.47075012,
10.63536465,
4.23325213
],
[
0.80536081,
0.85194078,
10.04479741
],
[
2.92360904,
10.89396529,
10.2513332
],
[
10.03657805,
6.39811433,
8.93871293
],
[
9.85289532,
4.73089349,
6.10858968
],
[
8.30524464,
6.51433003,
1.53215015
],
[
6.21404537,
9.72312381,
1.39353457
],
[
6.1135126,
5.30956448,
2.82111115
],
[
5.09438934,
7.84296519,
3.31949766
],
[
2.34663317,
9.0106413,
5.17839433
],
[
8.94662537,
0.59107413,
9.94699767
],
[
6.38597097,
6.20559511,
11.2580684
],
[
4.50374063,
8.70436683,
6.67926756
],
[
0.15468327,
10.71929193,
8.11923777
],
[
4.58210974,
4.52321183,
9.83289866
],
[
2.03184409,
1.29766561,
3.99295314
],
[
1.6653203,
2.65791905,
7.80588493
],
[
0.09638457,
6.43812146,
0.45382647
],
[
3.44100494,
0.10671621,
1.35042155
],
[
6.00892725,
1.03960188,
2.64158071
],
[
4.56542369,
1.71500345,
5.11602039
],
[
6.6738483,
6.9069196,
8.35774567
],
[
5.89094731,
0.53190385,
10.60886008
],
[
3.75867162,
6.28226287,
5.0519306
],
[
0.46873038,
1.15698,
6.18800055
],
[
2.0197652,
7.52560044,
2.81113752
],
[
8.64713798,
4.29641166,
2.8343844
],
[
10.52387825,
3.03270944,
9.64294231
],
[
2.75973342,
2.42407644,
1.83971031
],
[
7.69328313,
2.95918077,
11.23358671
],
[
0.12882017,
1.861864,
1.17173379
],
[
4.31531128,
10.5915347,
4.05265614
],
[
7.99596523,
1.99255422,
5.38496751
],
[
5.40739402,
8.55321407,
10.43915654
],
[
6.56853207,
2.32607038,
8.40577379
],
[
4.07224267,
3.27325575,
7.07699678
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_694"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6861202358348392522205243
|
686120235834839252220524382863711065805355028565738700395775183681537941841744280643272906771057284411528980474755903332443734515932670106143560211569604
| 2025-04-16T18:57:59
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.540058
|
[
[
-0.93770749,
-0.2516448,
-0.05694706
],
[
-1.10312594,
0.01892592,
0.59867309
],
[
-0.43459123,
0.07400372,
-0.86661923
],
[
-0.65373012,
0.66105739,
0.05183549
],
[
-0.06863921,
-0.12204913,
0.08000632
],
[
1.497547,
0.38567861,
-0.62268326
],
[
-0.30159341,
-0.00474952,
0.14709378
],
[
0.33625742,
0.6297756,
-0.34531527
],
[
-0.3706592,
0.28837449,
0.36339795
],
[
-0.03851634,
-1.1725042,
0.42768737
],
[
1.19270714,
-0.75110035,
-0.8039246
],
[
0.10755732,
0.34945382,
-0.02078457
],
[
-0.6009609,
0.72759909,
0.63696089
],
[
-0.51828016,
-0.14864206,
1.03155198
],
[
-0.85843133,
-1.38366324,
1.20257552
],
[
-1.14956047,
-0.20014727,
0.30953443
],
[
-0.55671338,
-0.24446781,
0.1681586
],
[
1.27860098,
1.25848411,
-0.39201978
],
[
2.42228685,
0.06558474,
-0.57677823
],
[
0.45538493,
0.81525024,
1.00696494
],
[
0.01683198,
-0.48345631,
0.13269777
],
[
-0.76261879,
0.50383865,
-0.12718581
],
[
0.25379787,
0.06273884,
0.65460695
],
[
-0.14402052,
0.61754339,
-0.21317881
],
[
-0.19732846,
1.01458536,
1.16831034
],
[
0.83960965,
-0.34280133,
-0.7187053
],
[
-0.91611382,
-0.19168549,
0.70995064
],
[
-1.06068333,
0.60920569,
0.07964485
],
[
-1.0572346,
1.27549033,
0.56617552
],
[
-0.03476672,
-0.22070458,
-0.75191988
],
[
-0.56131043,
-1.40204406,
-1.42945913
],
[
-0.17484521,
0.61119729,
1.37046302
],
[
-0.00777223,
-0.3809341,
1.11539496
],
[
-0.16605203,
-0.5118452,
-0.04800644
],
[
-0.07770546,
0.55449795,
0.04373837
],
[
-0.0432053,
-0.04052837,
0.32108587
],
[
0.32828487,
-0.14562964,
1.22598877
],
[
-0.32160788,
0.1015064,
-0.20426307
],
[
0.03121003,
0.71660538,
-0.60151261
],
[
0.73175195,
0.36775922,
-0.38310346
],
[
-0.99544401,
0.97179238,
0.46537699
],
[
0.15066976,
-0.55224265,
0.49594899
],
[
1.3711921,
0.27115731,
-1.07153768
],
[
-0.01039405,
-0.20466138,
-1.22131474
],
[
0.76668798,
-0.76572433,
-0.18050092
],
[
-0.01926662,
0.58118467,
-0.56914791
],
[
0.32593418,
-0.49966845,
-0.54596905
],
[
0.92730469,
-0.39911963,
-0.69714666
],
[
-0.36101744,
-0.92764868,
-0.45701073
],
[
-0.25030898,
-1.05983341,
0.26735932
],
[
0.20543873,
0.12162851,
-0.69606569
],
[
0.16656595,
-0.06464652,
-0.02916092
],
[
0.04354196,
0.18653362,
-0.46073156
],
[
0.58841965,
-0.41437798,
0.41374987
],
[
-0.20513475,
-0.18767729,
0.82364847
],
[
-0.25994868,
0.02846846,
0.71655368
],
[
-0.05422289,
0.33199699,
0.42528372
],
[
-0.06925394,
-0.76082587,
0.7945923
],
[
-0.7106345,
-0.4577238,
-0.44559033
],
[
-0.87602654,
-0.3026185,
-0.12285205
],
[
-0.34887416,
0.53143693,
0.01186313
],
[
0.52436591,
-0.28739574,
0.84602548
],
[
-0.13431267,
0.24760575,
0.35557634
],
[
0.04329824,
0.17520907,
0.86169974
],
[
0.02072528,
-1.30621892,
-1.42409748
],
[
0.90347296,
-0.45497929,
0.59429479
],
[
0.04877434,
0.05709283,
0.07741978
],
[
0.167534,
-0.01815841,
-0.36013906
],
[
-0.43438216,
0.11313097,
-0.0148457
],
[
0.06695211,
-0.24565709,
0.59530822
],
[
-0.57773524,
0.49982227,
-0.05184975
],
[
-0.43127477,
0.3264501,
-0.0832176
],
[
0.10698385,
-0.15694306,
-0.01625846
],
[
0.66783694,
0.57867621,
0.96906744
],
[
-0.90357422,
-0.01107868,
-0.23013148
],
[
-1.49178694,
0.28676413,
-0.02945237
],
[
0.21985106,
0.26923286,
-0.10897819
],
[
-0.06299175,
0.05055016,
-0.34484663
],
[
-0.18869892,
0.45368386,
0.19171205
],
[
-0.14584244,
0.07414569,
0.06231966
],
[
1.02542081,
0.31742381,
0.47676076
],
[
0.60184934,
0.55509116,
-1.02802411
],
[
-0.29086098,
-0.02655213,
-0.24507961
],
[
0.11047452,
0.10426164,
0.77048395
],
[
0.71127451,
0.46742105,
-0.37830685
],
[
0.77875652,
0.29036434,
-0.49662939
],
[
-0.06524119,
0.34418752,
-0.62640466
],
[
0.08212243,
0.07443873,
-0.1398555
],
[
0.1534632,
-0.32842649,
0.44252835
],
[
0.82401368,
-0.69037177,
-0.19749344
],
[
-0.4754039,
-0.23394199,
-1.46345505
],
[
0.16563116,
-0.77198479,
0.29969553
],
[
-0.4741199,
-0.34143803,
-0.40205513
],
[
0.92014137,
-0.14999945,
-0.66234999
],
[
0.32290111,
-0.03050623,
-0.75409591
],
[
0.29188703,
-0.40909098,
-0.63008897
]
] |
[
[
0.04979013316282689,
-0.0028732841624548064,
-0.0010843766644981368
],
[
-0.0028732841624548064,
0.04493843674616176,
0.005320044487819304
],
[
-0.0010843766644981368,
0.005320044487819304,
0.033701948211576356
]
] | true
| null | null | null | null | null | 2.490873
| 0.939012
| null |
CO_2632582349243836064323229
|
2632582349243836064323229163776133115367314466599547040588168835426781841796761964992731323462892004106384172975048215417021307854799497906773221922881653
|
5100154171387000697259321697106266200251667059726412484003975543103744359915234313580142452190791802259006596211199216609339020211658279454100527881845215
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03930029,
1.49978197,
8.29488286
],
[
1.14182106,
10.25234448,
6.25102503
],
[
2.04485494,
5.67899667,
3.95687747
],
[
2.21023127,
7.28048889,
0.70970348
],
[
11.25392427,
5.09979432,
10.15213607
],
[
9.08468366,
8.4155913,
4.80798259
],
[
7.81290494,
0.42196256,
8.34801052
],
[
5.8942893,
2.46077489,
6.43962025
],
[
9.72381978,
2.3722085,
0.07193336
],
[
9.8091628,
0.75736407,
5.35624925
],
[
1.23629071,
9.93867045,
9.61943179
],
[
5.81007029,
6.31923652,
4.45655724
],
[
4.52382487,
10.56762629,
6.01643002
],
[
5.85957929,
2.53091138,
10.35121826
],
[
5.05217203,
6.63512638,
9.69568443
],
[
10.92246919,
6.12439837,
7.04396004
],
[
7.21815177,
4.75422783,
1.27199749
],
[
4.00964667,
1.08895046,
3.07066027
],
[
8.23025525,
7.90337254,
8.43644639
],
[
10.2064658,
5.80208624,
2.06487211
],
[
2.5311288,
2.21938147,
5.96819796
],
[
4.70363142,
10.22964765,
0.05873998
],
[
0.87834034,
2.70442312,
3.07289105
],
[
9.39244548,
10.25954701,
0.01086345
],
[
2.89302661,
7.42955995,
6.5646551
],
[
2.21953759,
1.25131029,
0.14493238
],
[
2.94529674,
4.26410284,
8.61919817
],
[
3.55668079,
4.21326658,
0.55724001
],
[
7.2291718,
7.95639031,
0.55824279
],
[
7.50550567,
10.97388621,
2.50704421
],
[
3.47482354,
8.89057038,
3.27416166
],
[
8.6197395,
3.84298206,
4.84402529
],
[
0.94386366,
5.2066559,
8.2593569
],
[
7.3653129,
7.49744911,
4.94497929
],
[
6.06221942,
0.31412008,
6.77891991
],
[
10.71506533,
10.17913836,
5.19756631
],
[
3.29206655,
8.95310395,
1.1923887
],
[
0.30596665,
4.6814792,
3.10774019
],
[
10.51232731,
2.11904583,
4.16069111
],
[
3.45570583,
6.22933132,
8.20394497
],
[
9.65577869,
7.69827311,
6.64211015
],
[
7.89276763,
9.82170914,
7.88883911
],
[
1.13437686,
6.48481326,
5.82749842
],
[
8.36165833,
8.65042004,
10.39720083
],
[
9.31418774,
1.275793,
7.40672343
],
[
1.66100193,
8.69431344,
7.61051747
],
[
3.73573857,
6.26469459,
0.02868529
],
[
2.81281894,
0.13500803,
6.72350198
],
[
10.03870155,
4.3894002,
0.4876317
],
[
2.07994256,
3.80771079,
4.79782236
],
[
1.83933836,
4.34383603,
10.57610725
],
[
3.60701991,
2.36067649,
10.57932745
],
[
8.91676034,
0.55698566,
1.32475581
],
[
5.43890898,
3.70408731,
0.77892126
],
[
8.60321263,
9.26871296,
1.51039458
],
[
11.22190334,
9.86079632,
11.03478186
],
[
2.85523712,
5.1206518,
2.18364455
],
[
1.86662966,
8.18723218,
10.28717934
],
[
6.78704943,
4.31895815,
5.63180739
],
[
10.145361,
7.27844674,
3.57191462
],
[
8.38530276,
10.37896603,
4.21898585
],
[
0.81471686,
0.89809862,
10.00506071
],
[
2.96283183,
10.81396619,
10.29554995
],
[
9.95488575,
6.367393,
8.90970848
],
[
9.67246055,
4.86403713,
6.2651787
],
[
8.34703448,
6.53275584,
1.37844655
],
[
6.19152766,
9.72498616,
1.40921036
],
[
6.15641942,
5.27185724,
2.90352684
],
[
5.1161917,
7.88605204,
3.43274049
],
[
2.41342145,
9.14563551,
5.03743625
],
[
9.06759643,
0.46606986,
9.98562906
],
[
6.52372665,
6.10969987,
11.18929326
],
[
4.49888365,
8.73885353,
6.66715888
],
[
0.07560006,
10.6529889,
8.01584882
],
[
4.80910263,
4.45355933,
9.67239778
],
[
2.2116478,
1.29119349,
4.03315945
],
[
1.66393209,
2.65194849,
7.84963977
],
[
0.25450658,
6.36715395,
0.58673094
],
[
3.54160558,
0.13334802,
1.36138629
],
[
6.05758744,
0.96862734,
2.76662247
],
[
4.42939974,
1.80339638,
5.10816834
],
[
6.64999801,
6.84347173,
8.58411984
],
[
5.88937658,
0.5246288,
10.6465408
],
[
3.76046124,
6.23001721,
4.9954214
],
[
0.35880145,
1.05469885,
6.25150268
],
[
1.91018567,
7.48507158,
2.92609089
],
[
8.74754953,
4.34197934,
2.90926503
],
[
10.54562555,
3.04081789,
9.67915439
],
[
2.70041654,
2.56867414,
1.74552016
],
[
7.69913914,
3.10318412,
11.29452361
],
[
0.16968869,
1.9974657,
1.35981307
],
[
4.2822376,
10.66164683,
3.99272497
],
[
8.04650964,
2.03061982,
5.39734516
],
[
5.25991759,
8.45525934,
10.62547112
],
[
6.57734318,
2.23441646,
8.46813889
],
[
4.07827803,
3.26642562,
7.20130496
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_722"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6863900716965338971639965
|
686390071696533897163996581229553419263013287758883453133422371032295527425686313134210333273177363314607798773580668074651160837573632348417893222070344
| 2025-04-16T17:09:36
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.563842
|
[
[
0.67510804,
-0.1930996,
-1.05886568
],
[
0.211828,
-0.09190286,
0.0578301
],
[
0.49023694,
-1.30310342,
-0.48367978
],
[
0.46795904,
-0.32183151,
-1.05696291
],
[
-0.25075043,
-0.82502501,
0.02076485
],
[
-0.06956336,
0.97704147,
-0.63827802
],
[
-0.10343559,
-0.00302976,
-1.24866874
],
[
-0.38313944,
-0.05822886,
0.57371061
],
[
0.22537071,
0.47704789,
0.36947185
],
[
0.61898521,
1.05641506,
0.07786659
],
[
0.02468931,
-0.04758995,
-0.83628044
],
[
0.48242108,
0.79982373,
-0.09689954
],
[
0.03463298,
-2.21659773,
0.53841926
],
[
-1.17026249,
0.36801435,
0.56004666
],
[
-0.26387766,
-0.90283786,
-0.56702941
],
[
0.24954649,
0.65910554,
-0.2248879
],
[
-0.91598136,
0.77887565,
-0.02610361
],
[
0.13187222,
0.39913731,
-0.7339646
],
[
1.46033932,
0.68731875,
0.24331981
],
[
-1.75663357,
-0.03416563,
0.23290912
],
[
0.1560496,
0.69213031,
0.10483486
],
[
-0.62688238,
0.7558129,
0.42252308
],
[
0.23020857,
0.6769803,
0.67002738
],
[
0.74101293,
0.43170885,
0.08755108
],
[
0.20442089,
1.29023295,
1.06095271
],
[
0.77947379,
-0.5137823,
0.72166363
],
[
0.27381719,
0.31300465,
0.23509331
],
[
0.03042567,
0.01737778,
0.10550003
],
[
0.00046667,
0.00722485,
0.8277352
],
[
-0.13091588,
1.68371999,
0.619262
],
[
0.96348586,
1.65993623,
0.59713664
],
[
-0.33636921,
0.17972284,
0.38266876
],
[
-0.4100954,
-0.39937571,
-0.06932544
],
[
0.12636301,
-0.45705569,
0.46446149
],
[
1.20735095,
0.82224094,
0.73274341
],
[
-0.64462342,
-0.41292549,
-0.7107475
],
[
-0.24246512,
-0.59391547,
0.5129645
],
[
-0.42554355,
-0.32953365,
0.12169793
],
[
0.49138789,
-0.00406155,
0.3608771
],
[
0.21439413,
-0.23511656,
-0.14862232
],
[
0.3093513,
-0.93321099,
1.01449076
],
[
-0.74219339,
1.47351487,
-0.41290012
],
[
-0.28784646,
-0.38290393,
-0.58946969
],
[
0.22335091,
-0.8848925,
-0.60024804
],
[
-1.15591528,
-0.60445473,
-0.13281173
],
[
0.4319109,
-0.62324192,
0.40551296
],
[
0.46951417,
0.62522947,
-0.13302768
],
[
0.33885341,
-0.3480362,
-0.65404266
],
[
-0.0305771,
0.1741237,
0.29693548
],
[
-0.00784933,
0.06274244,
0.9141049
],
[
-0.10072513,
0.37781884,
-0.06099944
],
[
0.68704675,
-0.27242206,
-0.63882117
],
[
0.32226006,
-0.40768768,
-0.32097716
],
[
0.50356519,
0.20180506,
0.43033083
],
[
0.12801379,
-0.39521506,
-0.71720973
],
[
-1.16111521,
-0.46313312,
0.41216779
],
[
0.26623536,
0.10142866,
0.32839589
],
[
0.0940177,
-0.22318279,
0.50296248
],
[
0.1443594,
0.14629224,
-0.10129635
],
[
0.51885283,
-0.27760501,
-0.10800789
],
[
0.05987344,
-0.19365208,
0.13632551
],
[
-0.67586095,
0.08739464,
-0.29597633
],
[
-0.4147509,
0.19945183,
-0.2711929
],
[
-0.55175647,
-0.05418331,
-0.49230229
],
[
0.62574411,
0.48071852,
0.53261446
],
[
-0.08116279,
0.23628465,
-1.12405828
],
[
-0.17838883,
-1.3271488,
-0.27253342
],
[
-0.2086972,
-0.89776883,
0.37737628
],
[
-0.61223422,
-0.41063425,
-0.35621948
],
[
-0.30700346,
-0.22370626,
-0.44350203
],
[
0.62114401,
-0.0639647,
0.16315023
],
[
0.18800486,
-0.52430746,
-0.19725289
],
[
-0.3386048,
0.50369422,
0.06936002
],
[
-0.12838387,
-0.50581105,
-0.06511345
],
[
-0.19465829,
0.71392545,
-0.25677553
],
[
-1.24855539,
-0.20680123,
-0.02167885
],
[
0.19040973,
0.09140827,
-0.67150492
],
[
0.1074002,
0.06484322,
-0.55176043
],
[
0.39719135,
-0.153049,
-0.19076857
],
[
0.4504169,
0.47775718,
0.49091642
],
[
0.18588438,
-0.35484161,
-0.30552568
],
[
-0.71141744,
-0.10906655,
0.52340789
],
[
0.18866363,
0.3672974,
-0.60049943
],
[
-0.83342294,
-0.59081435,
-0.47976674
],
[
0.43232316,
0.72981277,
0.53717444
],
[
-0.49392092,
0.18161382,
1.01402607
],
[
-0.11838528,
-0.65179871,
0.09898926
],
[
-0.59549935,
0.02240048,
0.83371049
],
[
-0.51724415,
0.7607612,
0.62038274
],
[
1.22583834,
-0.87564569,
-0.18012208
],
[
-0.02544681,
-0.11633412,
-0.26111507
],
[
-0.05469665,
-0.21391957,
-0.03986639
],
[
0.03818743,
-0.14911055,
0.17606792
],
[
-0.36947475,
-0.06371303,
-0.19205702
],
[
-0.06713872,
-0.55316327,
-0.21482793
],
[
0.22594427,
0.22597465,
-0.70868201
]
] |
[
[
0.04798614247760718,
0.0010793347297356844,
-0.0012372914036220095
],
[
0.0010793347297356844,
0.04365220041413302,
0.005106592028483556
],
[
-0.0012372914036220095,
0.005106592028483556,
0.03203457800075271
]
] | true
| null | null | null | null | null | 2.281315
| 0.88808
| null |
CO_7895049878987891112482272
|
7895049878987891112482272083337447580645880502813273104773874371113312991248606912975320551989572989672456035917508229774162622869145489490955860015847414
|
12540069582897412273523888291392982293537563455816726486662161090470408089205766869468760165846205089149876738141559577940432342284386271422781709420712354
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30524295,
1.5990081,
8.33709835
],
[
1.0885767,
10.35280429,
6.3597016
],
[
1.90934094,
5.67592432,
3.97604775
],
[
2.20176866,
7.33368192,
0.80787914
],
[
11.32460866,
5.13099591,
10.19322076
],
[
9.21166572,
8.3955952,
4.8615589
],
[
7.84095895,
0.40588412,
8.31759023
],
[
5.92480227,
2.57263223,
6.43084313
],
[
9.6000995,
2.41024441,
11.28377821
],
[
9.74429228,
0.55044171,
5.20767216
],
[
1.32123164,
10.01112225,
9.66105169
],
[
5.871303,
6.41397819,
4.51336395
],
[
4.48463063,
10.81575717,
6.02926266
],
[
5.88571283,
2.49074767,
10.36426424
],
[
5.17229484,
6.54947192,
9.85115329
],
[
10.79867288,
5.92416249,
6.96609282
],
[
7.35940669,
4.72558831,
1.31478818
],
[
4.14178504,
0.88694706,
3.11605268
],
[
8.43860003,
7.71522325,
8.62736519
],
[
10.32696906,
5.83096674,
2.07460249
],
[
2.4315076,
2.12565889,
5.91262142
],
[
4.74325131,
10.18915005,
0.06946556
],
[
0.78731793,
2.53348036,
2.89329569
],
[
9.17672108,
10.33944188,
11.06953402
],
[
2.9270062,
7.62639753,
6.65901531
],
[
2.32105955,
1.29010211,
0.05752138
],
[
2.85842832,
4.30336223,
8.56786386
],
[
3.5253113,
4.21509041,
0.56129395
],
[
7.1796722,
8.03520977,
0.82400438
],
[
7.62792317,
10.9963484,
2.40214718
],
[
3.54794423,
8.48158627,
3.40472998
],
[
8.1870295,
4.05139199,
4.59942764
],
[
0.94583398,
5.3511181,
8.30829716
],
[
7.39997362,
7.61316541,
4.88414504
],
[
6.11621209,
0.21733523,
6.85124006
],
[
10.60500168,
10.01270057,
5.53174887
],
[
3.51511754,
8.86298893,
1.36862213
],
[
0.38017295,
4.66456259,
3.00002051
],
[
10.42093115,
1.68236799,
3.72815559
],
[
3.57327904,
6.30892141,
8.17573518
],
[
9.54939375,
7.63803072,
6.69054942
],
[
8.45289022,
9.77846538,
8.59733101
],
[
1.15868011,
6.51030509,
5.9011865
],
[
8.36590646,
8.45094867,
10.63110565
],
[
9.41862003,
1.1331433,
7.25543676
],
[
1.72549948,
8.96247451,
7.73724235
],
[
3.5338778,
6.20633278,
11.14377147
],
[
2.81296249,
0.25168179,
6.83160935
],
[
9.89159355,
4.48626571,
0.26546033
],
[
2.09075175,
3.76876818,
4.63700516
],
[
1.87102292,
4.17316087,
10.42784002
],
[
3.74913123,
2.35128294,
10.66656794
],
[
8.73685341,
0.72411659,
1.09301086
],
[
5.42395986,
3.71367008,
0.90449427
],
[
8.70113632,
9.45416649,
1.58030358
],
[
11.07986668,
10.31686208,
10.90145661
],
[
2.88159566,
5.30423302,
2.16430591
],
[
1.58030301,
8.25791102,
10.5097188
],
[
6.38851933,
4.43356845,
5.69244428
],
[
10.12382409,
7.20153914,
3.6490027
],
[
8.45650548,
10.53695867,
4.23728942
],
[
1.11027222,
1.00681495,
9.88492555
],
[
3.07395263,
10.71778045,
10.35860966
],
[
10.03372413,
6.35244638,
8.98596373
],
[
9.60085586,
4.711096,
5.8422197
],
[
8.38474863,
6.57077737,
1.69015219
],
[
6.27243131,
9.91592433,
1.40688939
],
[
6.66103877,
5.18385563,
3.21092634
],
[
5.41711353,
7.77282666,
3.1471532
],
[
2.36824599,
9.16769653,
5.18870037
],
[
8.86651627,
0.86947451,
9.94294157
],
[
6.44183801,
6.20350345,
0.12264126
],
[
4.56484339,
8.85635491,
6.60585422
],
[
0.19558306,
10.89601707,
8.13618474
],
[
4.77354914,
4.38245858,
9.72196242
],
[
2.27102077,
1.35162327,
3.91749686
],
[
1.47979788,
2.79231653,
7.71301671
],
[
0.33802588,
6.30161159,
0.62452712
],
[
3.46893908,
0.15510122,
1.39457417
],
[
6.04170987,
0.90780703,
2.60710805
],
[
4.50431889,
1.66478668,
5.20924765
],
[
6.77799701,
6.8266887,
8.51283385
],
[
5.85383827,
0.46340096,
10.64768815
],
[
3.78405559,
6.72471821,
4.89974198
],
[
0.42062828,
0.99504276,
5.96361176
],
[
1.86993483,
7.48896067,
2.84249092
],
[
8.95769854,
4.27776866,
2.7052512
],
[
10.59810119,
3.1158628,
9.52179734
],
[
2.5729115,
2.60058506,
1.61712383
],
[
7.60778523,
3.22120349,
11.23260942
],
[
0.01669262,
2.10593777,
1.0795995
],
[
4.33264526,
10.4409252,
4.00644029
],
[
7.75953562,
2.22943996,
5.20949576
],
[
5.51542469,
8.45525277,
10.65252847
],
[
6.67850588,
2.33035771,
8.42244092
],
[
3.97061501,
3.12976506,
7.25201014
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_36"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6863237669623871252608471
|
6863237669623871252608471388367607463674918634915609269321756248698565031474991591658615868420816315520956975891736312813861326339089917770471179806629671
| 2025-04-16T17:07:20
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.742044
|
[
[
-0.40116694,
0.06055799,
-0.02081873
],
[
0.06659201,
0.26360927,
0.88000196
],
[
0.35921555,
0.32259058,
-1.14169616
],
[
-1.03620991,
-0.23232833,
0.94606312
],
[
-0.58948156,
-0.42087805,
-0.38391883
],
[
-0.739381,
0.11027148,
1.42621401
],
[
0.23216719,
-0.93930151,
-0.46979106
],
[
-0.31302225,
-0.82418296,
0.18247276
],
[
-0.83667136,
1.06249718,
0.71380316
],
[
0.61158021,
1.65046863,
1.26415247
],
[
1.58955741,
0.61591373,
0.377206
],
[
-1.0024942,
1.23943799,
0.17345409
],
[
-0.23702306,
-0.18346968,
-0.20196367
],
[
2.70317426,
-0.51567972,
1.04637488
],
[
0.74357838,
0.21025192,
-0.18603011
],
[
-0.69771841,
1.13528671,
0.48732599
],
[
-0.62712013,
0.11248994,
-1.56062387
],
[
-0.44415228,
-0.43061503,
-0.45222161
],
[
0.02578337,
0.46436178,
0.46383032
],
[
-0.19054038,
-0.01852855,
-0.99787312
],
[
0.15645232,
0.19510451,
-0.00415679
],
[
-0.78481636,
0.80381137,
-1.6883913
],
[
0.08713369,
-0.36002395,
-0.35621317
],
[
-0.12248333,
1.51664316,
-0.98818318
],
[
0.10976036,
0.71328479,
0.1281485
],
[
-0.98241856,
-0.62560101,
0.02754195
],
[
-0.30366076,
-0.52747195,
0.20491796
],
[
0.07643478,
-0.14280178,
1.75852491
],
[
-0.37914919,
0.60986588,
-0.46859515
],
[
-1.55491401,
0.15987022,
-1.22512063
],
[
-0.25107334,
-1.10306328,
-0.22114954
],
[
0.29732326,
-0.95433032,
0.40981968
],
[
0.16406779,
-0.43529215,
1.11779714
],
[
0.73724841,
0.51379192,
-0.91977119
],
[
-0.3204741,
0.11005093,
-0.97661923
],
[
-0.08240901,
-0.42794423,
0.02152385
],
[
-0.08462741,
-0.67541826,
1.22704701
],
[
-0.3273249,
0.87581487,
-0.24990821
],
[
0.33231539,
-0.30762102,
-0.28001544
],
[
-0.64267727,
0.63143772,
-0.22474237
],
[
0.99388157,
-0.48893606,
-0.69397818
],
[
0.0211909,
-0.05956267,
0.31215721
],
[
-0.52204582,
0.56170487,
0.04265535
],
[
-0.90102463,
-1.01400562,
-0.65423515
],
[
-0.13092676,
-0.17967836,
-1.26232109
],
[
0.19506907,
0.14013527,
-0.25884362
],
[
0.31038872,
-0.33551297,
-0.37178855
],
[
0.81483033,
-0.00217986,
-0.20816066
],
[
0.11111388,
0.9177435,
0.50651194
],
[
-0.2301352,
-0.07243569,
-0.30768246
],
[
-0.20327882,
0.24217206,
-0.80920513
],
[
0.07774746,
0.38203036,
-0.71421879
],
[
0.24278427,
0.48165195,
0.15389413
],
[
0.14694377,
0.41172368,
-0.15702359
],
[
-0.27292096,
-0.02235641,
0.84436622
],
[
0.25956324,
-0.81521531,
0.3816897
],
[
-0.10301189,
-0.49316081,
-0.72231968
],
[
-0.04725722,
-0.94069453,
0.5569789
],
[
0.43431071,
1.02847494,
0.04070665
],
[
0.12072841,
-1.18347992,
-1.26249816
],
[
0.54413323,
0.02896628,
0.68390219
],
[
-0.3106253,
0.13875151,
-0.98577837
],
[
-0.0533834,
0.96997671,
0.15770678
],
[
1.14782661,
-0.27931034,
-0.59429682
],
[
-0.62282804,
-0.58724918,
-0.36754998
],
[
0.67114533,
0.00780028,
0.08831179
],
[
0.20311481,
-0.02752433,
0.23469706
],
[
0.24734492,
-0.40181773,
-0.61586918
],
[
0.07058852,
-1.35350051,
0.16913035
],
[
0.60043482,
-0.58117488,
-0.21880277
],
[
-0.16180721,
-0.21453609,
0.46996007
],
[
0.07794519,
0.32691116,
0.35280787
],
[
-0.72448381,
0.33868832,
0.30967617
],
[
0.4367708,
0.10941221,
-0.06221852
],
[
-1.02659311,
0.43309619,
-0.14017052
],
[
-0.50491687,
0.07303739,
0.28338565
],
[
-0.27507338,
0.53620358,
1.26966437
],
[
0.4733374,
0.08971186,
0.80145557
],
[
1.19782595,
-0.98864965,
1.37504905
],
[
0.28199295,
-0.521916,
-0.14878589
],
[
0.27198528,
0.16552799,
-0.05584881
],
[
0.34882037,
-0.1014055,
-0.11091055
],
[
-0.3787497,
0.37988241,
-0.34873548
],
[
0.36456077,
-0.56309639,
0.02207467
],
[
0.23413342,
-0.5036968,
-0.36608156
],
[
-0.10395845,
0.07193867,
-0.48720291
],
[
0.19744144,
-0.1932522,
0.17901349
],
[
0.57444252,
-0.30493097,
-0.38432777
],
[
-0.45639231,
1.01537363,
-0.39924198
],
[
-0.00928624,
0.15775791,
0.23246329
],
[
0.4776061,
0.06058765,
0.9661149
],
[
-0.26157418,
-0.10686502,
0.29438452
],
[
0.00751715,
-0.17642936,
0.1986455
],
[
-0.12389599,
-0.73864359,
0.87287355
],
[
0.21292559,
-0.11073714,
0.11267931
],
[
-0.37841235,
0.0205975,
0.95912598
]
] |
[
[
0.05472846404800067,
-0.0022134496059674374,
0.0018994131923361045
],
[
-0.0022134496059674374,
0.041765818700180105,
0.006219897288866994
],
[
0.0018994131923361045,
0.006219897288866994,
0.04378955984576055
]
] | true
| null | null | null | null | null | 2.944143
| 0.966621
| null |
CO_1080178244098476564583692
|
10801782440984765645836927241033209553266219303732624531617769695281952827191798342300041704690888231678811159640376869987710239809110650063087545561821234
|
3133989068678738843360078714577554854719380322709789436338927943874349854646737787280324341969973968473996764440908586061130693665695131514871175129322163
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23965822,
1.41474405,
8.34583808
],
[
0.9078426,
10.27345664,
6.33711591
],
[
2.0548407,
5.60340024,
4.0155352
],
[
2.30874897,
7.21360613,
0.92431599
],
[
11.14566157,
5.08089935,
10.21004163
],
[
9.15323843,
8.51682344,
4.81464187
],
[
7.58682976,
0.54469208,
8.46452544
],
[
5.90700015,
2.67213027,
6.34078861
],
[
9.72899591,
2.22952776,
11.2479664
],
[
9.50910632,
0.66696728,
5.32991405
],
[
1.34259645,
9.95944069,
9.65382774
],
[
5.95985058,
6.56556294,
4.52874665
],
[
4.52167463,
10.82432253,
6.0808529
],
[
5.93007097,
2.70527408,
10.22405391
],
[
5.16151806,
6.51275126,
9.65341931
],
[
10.95030182,
6.03674345,
7.04870463
],
[
7.26244454,
4.78120497,
1.39357592
],
[
4.02189233,
1.10104374,
2.99350466
],
[
8.33040927,
7.97877932,
8.31804941
],
[
10.28496214,
5.88188865,
2.14482373
],
[
2.43212189,
2.06977452,
5.85992881
],
[
4.32680386,
9.72148986,
0.18576317
],
[
0.69659598,
2.58841486,
3.04695545
],
[
9.49581891,
10.23242316,
11.32695297
],
[
2.87217355,
7.56429256,
6.70031288
],
[
2.49830799,
1.30836172,
11.32430922
],
[
2.87857622,
4.26808801,
8.42826249
],
[
3.62638246,
4.25451962,
0.43662708
],
[
7.30592271,
7.9972551,
0.45044766
],
[
7.47765684,
10.91234352,
2.37217123
],
[
3.55478139,
8.69412582,
3.73637144
],
[
8.62472858,
3.85525242,
4.78730922
],
[
0.99294475,
5.28983372,
8.32111745
],
[
7.54671918,
7.34632344,
5.37849301
],
[
5.98043343,
0.44679263,
7.10807453
],
[
10.46616948,
10.13787749,
5.31855448
],
[
3.58695947,
8.6757332,
1.6530052
],
[
0.33016363,
4.62360309,
3.06241564
],
[
10.21107092,
2.25105221,
4.17953839
],
[
3.71677279,
6.17187463,
8.05153339
],
[
9.70898113,
7.80124695,
6.78770372
],
[
7.90916965,
9.88998351,
7.96142211
],
[
1.3609663,
6.26916862,
5.90974201
],
[
8.5938304,
8.70207407,
10.34347044
],
[
9.31346718,
1.17197489,
7.41411675
],
[
1.62808675,
8.70897999,
7.84177672
],
[
3.64121522,
6.23310802,
11.1438024
],
[
2.6813702,
0.05957305,
6.67120069
],
[
10.09459623,
4.30883848,
0.44511303
],
[
2.06127226,
3.678939,
4.69305483
],
[
2.07442859,
3.91099222,
10.46021761
],
[
4.10449552,
2.14331112,
10.74262208
],
[
8.80799608,
0.47557445,
1.18869651
],
[
5.52521036,
3.73127337,
0.87665518
],
[
8.64391563,
9.22383355,
1.51265404
],
[
0.02304929,
10.00351139,
11.13187827
],
[
2.97531144,
5.34537447,
2.13106388
],
[
2.34859829,
8.55852095,
10.74326016
],
[
6.65377868,
4.2579586,
5.32816975
],
[
10.13891131,
7.35145119,
3.70051103
],
[
8.24946983,
10.47308356,
4.15496595
],
[
1.05486086,
0.83748201,
9.99974182
],
[
3.1952118,
10.77179726,
10.12202654
],
[
9.86086872,
6.24503022,
9.03612078
],
[
9.92192877,
4.7792513,
6.0215512
],
[
8.45374458,
6.53761135,
1.34294835
],
[
6.20579146,
9.74242223,
1.12815921
],
[
6.23496584,
5.67378655,
2.8741296
],
[
5.51377794,
8.35408871,
3.70852068
],
[
2.03802073,
9.04684228,
5.23718802
],
[
9.4731887,
0.61789367,
9.92205351
],
[
6.54567697,
6.09046512,
11.1553599
],
[
4.4864182,
8.84289982,
6.36206154
],
[
0.03128848,
10.65477082,
8.16888783
],
[
4.77854932,
4.36176414,
9.61708465
],
[
1.9914829,
1.2341518,
3.9040787
],
[
1.66224671,
2.65013565,
7.63358183
],
[
0.30363424,
6.41020749,
0.44896983
],
[
3.3332438,
0.0574406,
1.26666048
],
[
5.98359313,
0.95327229,
2.66471588
],
[
4.42760979,
1.57254034,
5.1268741
],
[
6.66966271,
6.9743234,
8.40149507
],
[
6.61330091,
0.76039869,
10.15048762
],
[
3.73987261,
6.72222911,
4.84322622
],
[
0.2617166,
1.0445546,
6.21405829
],
[
1.8305813,
7.42132982,
3.02499232
],
[
8.76092225,
4.52395131,
2.90794661
],
[
10.55782634,
3.10037428,
9.57245211
],
[
2.88072499,
2.48910795,
1.78713281
],
[
7.80923757,
3.09646706,
11.26045179
],
[
0.03255037,
1.98968751,
1.20270629
],
[
4.11407069,
10.62178902,
4.03046495
],
[
7.85151458,
2.02088093,
5.28634252
],
[
5.4325378,
8.45883109,
10.33468142
],
[
6.62433102,
2.6720461,
8.22180386
],
[
4.03038099,
3.41034355,
6.82515604
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2562"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6865651519201622449707315
|
6865651519201622449707315508791272738564350072809371951453712942371942470999647205580390354302911616918309353163969274481481945992100275872526377467887617
| 2025-04-16T21:43:16
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.807951
|
[
[
-0.464693,
-1.03030507,
1.47659067
],
[
0.79521288,
0.051354,
1.19901086
],
[
0.13220283,
-1.31330565,
0.5848769
],
[
0.39215142,
0.36027045,
-2.63534592
],
[
1.17441511,
-0.26671665,
-1.38204308
],
[
0.79837838,
0.17801856,
0.09049459
],
[
-0.39874349,
-0.38588899,
0.62253566
],
[
0.01553346,
0.44113936,
0.58140205
],
[
0.43962897,
-0.63863107,
1.56534261
],
[
0.1017008,
-1.35517713,
-0.10731799
],
[
-0.10010778,
0.37904189,
0.47757363
],
[
-1.13919595,
-0.28313792,
0.07447468
],
[
0.79058066,
1.23347235,
-1.02097838
],
[
-0.89299305,
-0.52382719,
-0.99544842
],
[
0.12149318,
-0.18033648,
0.0464358
],
[
0.6523273,
0.54710312,
0.95474465
],
[
-0.11433018,
-0.06644523,
-0.84945761
],
[
0.64322169,
0.24814054,
0.48260796
],
[
0.64142008,
-0.2120605,
0.24322965
],
[
-0.83113979,
-0.10428643,
0.39264622
],
[
0.35509164,
0.04231632,
0.20447247
],
[
-0.11567615,
-0.32728167,
1.36355459
],
[
0.64163858,
0.31870104,
-0.06234789
],
[
-0.78194192,
-0.56833905,
-0.01476625
],
[
-0.47037354,
0.09704983,
-0.07609766
],
[
-0.19105932,
-0.2889024,
0.25979894
],
[
0.43794862,
-0.54040343,
1.14190059
],
[
0.04088636,
-0.61000819,
0.00059194
],
[
-1.11937793,
1.70123177,
0.10749327
],
[
0.16626061,
0.25986309,
-1.25155443
],
[
1.07600424,
0.17484916,
-0.53140514
],
[
-1.28245438,
0.02495556,
0.46425928
],
[
-0.00989521,
0.3047922,
-1.35730729
],
[
0.11394966,
0.39821906,
0.47660692
],
[
-0.86694302,
-0.55873311,
-0.8521028
],
[
-0.70637626,
0.42595666,
-0.34353603
],
[
-0.79340324,
-0.07836437,
-0.44586352
],
[
-0.81663101,
-0.19187525,
-0.39853985
],
[
-0.43839429,
0.58261661,
-0.2221989
],
[
-0.00248867,
-0.47744137,
0.45240699
],
[
-0.86051925,
-0.25676012,
0.19772398
],
[
-0.16667588,
0.18622906,
-0.70833156
],
[
0.21724582,
-0.52377662,
0.35861035
],
[
0.36265676,
0.21719622,
0.40963343
],
[
0.87313996,
-0.00487578,
-0.52742124
],
[
0.39220417,
-0.59133596,
0.0927635
],
[
-0.53692128,
-0.25499318,
0.3093925
],
[
0.02483637,
-0.10327025,
-0.29390784
],
[
-0.6761968,
-0.12085109,
0.36015326
],
[
-0.21885985,
0.38999694,
0.19322296
],
[
-0.3433125,
0.35587159,
-0.02967109
],
[
0.71137215,
0.67647576,
0.15072829
],
[
-0.21806475,
0.02550904,
-0.19690758
],
[
-0.50945988,
-0.19316261,
0.59100102
],
[
-0.49042327,
-0.7182835,
-0.56191093
],
[
-0.05768332,
0.96897374,
-0.74987957
],
[
0.12603154,
0.19382458,
0.77508559
],
[
1.00239691,
-0.04548023,
0.9101473
],
[
0.60127958,
-0.23095524,
-0.67684443
],
[
0.88556907,
-0.19837596,
-0.42504559
],
[
0.40589553,
-0.19408314,
-0.04407194
],
[
-0.36715451,
-0.32570148,
-0.75514476
],
[
-0.17906686,
-0.92186339,
-0.26620426
],
[
-0.52783217,
0.24066757,
0.24585744
],
[
0.02794659,
-0.43914178,
-0.25008291
],
[
0.87732396,
-0.67376134,
0.83717789
],
[
0.26650233,
-0.17032421,
-0.07306689
],
[
0.11060795,
0.09616767,
-0.57071395
],
[
-0.12531351,
-0.45815914,
0.84152735
],
[
0.2780457,
-0.48749224,
-0.46194472
],
[
0.25951003,
0.27393502,
-0.00921058
],
[
0.00233191,
0.16581059,
-0.4384275
],
[
0.28635435,
-0.80883116,
0.11227832
],
[
-0.86999473,
0.75740708,
-0.52819026
],
[
0.22629268,
0.24344016,
-0.08173103
],
[
0.44318871,
0.17812937,
-0.21849196
],
[
0.80353063,
0.92591724,
-0.97373736
],
[
-0.46938942,
0.20505347,
-0.40516444
],
[
-0.95913727,
-0.42618337,
-1.32801517
],
[
-0.17114064,
0.70037426,
0.48397889
],
[
-0.37687633,
-0.16119612,
0.06865355
],
[
0.02544668,
0.38438864,
0.40283832
],
[
0.16573368,
-0.48412733,
0.47777148
],
[
-0.61867771,
0.68262386,
0.04237132
],
[
-0.70707186,
0.42545969,
0.65676771
],
[
-0.13153544,
0.17022074,
0.98300198
],
[
0.14271775,
0.16497906,
0.18919642
],
[
0.38610605,
0.46379533,
-0.32058933
],
[
-0.03694029,
-0.00862555,
0.6622058
],
[
0.3202285,
0.40037965,
0.32683139
],
[
-0.06573119,
0.59651362,
0.66719202
],
[
-0.34031352,
-0.7011369,
0.36621608
],
[
1.47706919,
0.59533287,
-0.6902096
],
[
0.50612831,
0.11159118,
-0.78215832
],
[
0.38325301,
0.27762564,
-0.52040972
],
[
-0.59105705,
0.66689331,
0.41377811
]
] |
[
[
0.04732791914797613,
-0.0014385582526158407,
0.0006555708318072594
],
[
-0.0014385582526158407,
0.03485980772339079,
0.007171566980089091
],
[
0.0006555708318072594,
0.007171566980089091,
0.03989509423629208
]
] | true
| null | null | null | null | null | 2.68861
| 0.931073
| null |
CO_9963922895264029825129282
|
9963922895264029825129282544966226187896669733348681722570251264628873272892002619270366452345645187698252029650077340999569228348726872208597125973584748
|
6982912391652095046427986666914191619792076746930198652703668193470363627463442352525162995760355035977581828970042634886755099097177550251935041527433406
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31600897,
1.49883062,
8.2897619
],
[
0.91002886,
10.32289201,
6.31866993
],
[
2.06233146,
5.66451048,
3.94503186
],
[
2.32889291,
7.15966546,
1.07960551
],
[
11.11498353,
5.09540571,
10.23891715
],
[
9.10148493,
8.54618205,
4.80086072
],
[
7.60904519,
0.52137088,
8.4286375
],
[
5.91056193,
2.6171159,
6.36419569
],
[
9.68698911,
2.28008611,
11.22915232
],
[
9.50867297,
0.75920478,
5.41565054
],
[
1.42806715,
9.95580186,
9.74358305
],
[
6.00052491,
6.55766137,
4.50836932
],
[
4.49395326,
10.82326299,
6.1489699
],
[
6.05864721,
2.70646267,
10.28375487
],
[
5.16297968,
6.45817771,
9.62452782
],
[
10.87133859,
6.01379578,
6.9839022
],
[
7.254066,
4.79615306,
1.36821053
],
[
3.97121513,
1.05987736,
3.00256762
],
[
8.33137206,
7.9584217,
8.28548817
],
[
10.32391586,
5.87126992,
2.05075855
],
[
2.42386537,
2.10832853,
5.87237738
],
[
4.31362329,
9.72210947,
0.11438473
],
[
0.66482158,
2.5630787,
2.99708956
],
[
9.55692847,
10.30574281,
0.0414128
],
[
2.81908543,
7.65199665,
6.73687244
],
[
2.52081426,
1.31832697,
0.00122019
],
[
2.7999241,
4.28916211,
8.43671502
],
[
3.61249186,
4.26517665,
0.37902062
],
[
7.33206803,
7.94425206,
0.40905775
],
[
7.41993538,
10.86826556,
2.41451577
],
[
3.54878885,
8.64138846,
3.75416302
],
[
8.64694685,
3.75223745,
4.73704045
],
[
0.95910395,
5.2625124,
8.49992066
],
[
7.55442395,
7.45811065,
5.27987346
],
[
6.06832548,
0.49685985,
7.05273715
],
[
10.46496605,
10.10613503,
5.44951298
],
[
3.68284894,
8.64674858,
1.72878562
],
[
0.38111976,
4.74079597,
3.11459196
],
[
10.25289283,
2.20464342,
4.22744211
],
[
3.61078529,
6.31153571,
8.0208976
],
[
9.88332559,
7.77495899,
6.68195323
],
[
7.92322838,
9.86161341,
8.11447698
],
[
1.21567738,
6.47965209,
5.80542483
],
[
8.5008268,
8.5683047,
10.27321193
],
[
9.30042403,
1.20171949,
7.39220291
],
[
1.68615943,
8.87095247,
7.84440903
],
[
3.7222632,
6.24302059,
11.15436698
],
[
2.76657149,
0.16330154,
6.74510744
],
[
10.21871293,
4.31534651,
0.50011766
],
[
2.14374595,
3.68467164,
4.63094691
],
[
2.05000604,
3.90409468,
10.40166808
],
[
4.05885091,
2.15775075,
10.58813357
],
[
8.87982521,
0.5159532,
1.32713037
],
[
5.57148852,
3.8146524,
0.72576063
],
[
8.66480075,
9.30130966,
1.57672401
],
[
0.01879595,
9.60831705,
11.21819971
],
[
2.83169227,
5.3252405,
1.98389346
],
[
2.35335115,
8.47546276,
10.70675522
],
[
6.71348824,
4.34818148,
5.5475494
],
[
9.80238637,
7.25916497,
3.5326669
],
[
8.21401841,
10.53304952,
4.29631083
],
[
0.96251108,
0.93036224,
10.12098479
],
[
3.18127215,
10.95844029,
10.2444761
],
[
9.99670732,
6.20785083,
8.90270603
],
[
9.79364766,
4.74020672,
5.99889255
],
[
8.51844651,
6.49655487,
1.14492536
],
[
6.20497641,
9.76770876,
1.08152473
],
[
6.29051169,
5.45594488,
2.96125883
],
[
5.50728475,
8.19442656,
3.53335959
],
[
2.09233993,
9.10371221,
5.23547703
],
[
9.29101439,
0.53937569,
10.02399647
],
[
6.53626166,
6.0659124,
11.18643754
],
[
4.38581473,
8.92790533,
6.49726886
],
[
0.26952946,
10.75476509,
8.22582777
],
[
4.61705382,
4.40525013,
9.59352666
],
[
1.87586019,
1.21627536,
3.90818374
],
[
1.53581583,
2.62872291,
7.80209905
],
[
0.43350012,
6.35026612,
0.59394515
],
[
3.57507069,
0.02124778,
1.41439567
],
[
5.92905414,
0.81449911,
2.55748224
],
[
4.47273482,
1.66197571,
5.07076677
],
[
6.72128558,
6.88518544,
8.32639113
],
[
6.48634921,
0.79695133,
10.02730152
],
[
3.84656503,
6.5576599,
4.83411148
],
[
0.39111673,
1.01057138,
6.10978246
],
[
1.83457326,
7.47390608,
3.00285845
],
[
8.7941167,
4.37138904,
2.83483328
],
[
10.49473275,
3.05126226,
9.55805009
],
[
2.79991889,
2.5781069,
1.66901691
],
[
7.84384663,
3.084074,
11.27897935
],
[
0.02160817,
1.86735713,
1.24961131
],
[
4.13810939,
10.61352264,
4.1074872
],
[
7.71631055,
1.93860709,
5.37355537
],
[
5.36643848,
8.26233272,
10.57204243
],
[
6.63274435,
2.68317296,
8.29893374
],
[
3.94693341,
3.18935012,
6.99006763
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2520"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6862781220789344090170194
|
6862781220789344090170194058342572071011082101017738309398947939727584957159334509394500690596451022839073621238627986968846509968020513739483864039356427
| 2025-04-16T17:32:02
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.6389
|
[
[
-0.48209506,
-0.22651542,
-1.17905616
],
[
-0.94217141,
-0.17705796,
-0.03335608
],
[
0.44477477,
0.63075398,
0.83823088
],
[
0.27236477,
-0.31665748,
-0.51054654
],
[
0.42706702,
0.66686298,
1.10931711
],
[
-0.8232457,
0.16061812,
0.69095052
],
[
0.769396,
0.96117324,
0.4409145
],
[
-0.16593037,
-0.52044728,
0.62590337
],
[
0.26657272,
-1.01628632,
0.81210707
],
[
0.01430604,
-1.03201813,
-0.37472923
],
[
-0.68827415,
-0.41959059,
-0.27700961
],
[
-0.09840678,
1.12487573,
0.94630329
],
[
-0.49536573,
-0.33304584,
-0.78158001
],
[
-0.70493731,
-0.4979087,
-0.65751261
],
[
-0.10021557,
1.49178411,
0.26319948
],
[
1.31220159,
0.39568397,
0.03148355
],
[
0.15076725,
-0.36169753,
0.14913837
],
[
-0.26371883,
-0.97400497,
0.2910815
],
[
-1.52036126,
0.98155692,
0.57246694
],
[
0.44567896,
-0.23735628,
-0.47502909
],
[
-0.0143704,
0.68149646,
-0.05047364
],
[
0.62100146,
-1.60522077,
-0.20894554
],
[
-1.18339681,
-0.36491836,
-0.5286498
],
[
1.75497987,
-1.47721285,
0.47484978
],
[
0.08195718,
0.34292003,
0.6819564
],
[
0.74743336,
0.96337863,
-0.32852644
],
[
1.52121436,
-0.12296621,
0.01343003
],
[
0.15650368,
0.98642868,
-0.6161034
],
[
1.34010483,
-0.26376985,
0.16574585
],
[
0.29994135,
-0.38064571,
-0.29115695
],
[
-1.22919563,
0.25551147,
-0.05910481
],
[
1.09085841,
-0.11616144,
1.09637401
],
[
-0.77034959,
-0.03101961,
-0.48030954
],
[
-0.45145888,
0.00682129,
-0.22275485
],
[
1.22078383,
1.09524685,
0.56643554
],
[
0.77293994,
-0.35014118,
0.26950461
],
[
0.0042616,
-0.28502523,
0.05487344
],
[
-0.65912418,
0.30238433,
-0.384413
],
[
-0.17151677,
0.24075351,
0.39063604
],
[
0.64139276,
-0.93622388,
-0.49185387
],
[
-0.00316153,
-0.05118436,
0.2908582
],
[
0.40518,
-1.25777698,
-0.06607965
],
[
0.58048944,
-0.08353196,
0.42521036
],
[
0.15073119,
-0.57519993,
0.14994289
],
[
-0.78851604,
0.03729373,
0.61060287
],
[
0.18412647,
0.33505183,
-0.02271051
],
[
-0.51253109,
-0.16295877,
0.44321692
],
[
-0.90271622,
0.13167703,
-0.14696564
],
[
0.46217892,
-0.7475512,
-0.97797821
],
[
0.61038849,
-0.08159152,
0.19591696
],
[
0.09937792,
1.38470948,
-0.7025777
],
[
0.00254265,
-0.34385843,
-0.10047617
],
[
-0.3342005,
0.26312166,
0.29899872
],
[
-0.68035824,
-0.2216273,
0.36260454
],
[
0.2027193,
-0.39907157,
-0.07415317
],
[
-0.48535504,
0.48745386,
-0.48858658
],
[
0.32482712,
-0.32629565,
-0.9411414
],
[
0.30993813,
0.02128174,
0.18655154
],
[
0.10403713,
0.37510033,
-0.70480239
],
[
0.63393098,
-0.10856565,
-0.28736987
],
[
-0.37245672,
0.88120063,
-0.51957505
],
[
-1.06631266,
-0.74405934,
-0.21481079
],
[
1.04363052,
0.17121754,
-0.27987881
],
[
-0.0050248,
-0.59135021,
0.55179939
],
[
-0.35813563,
-0.15417429,
-0.43697197
],
[
0.09848521,
1.18675732,
-0.94922136
],
[
-1.51297607,
1.08792301,
0.67562946
],
[
-0.70461986,
-0.69257024,
0.01151148
],
[
1.01711514,
-0.65694705,
0.06115864
],
[
0.11475699,
0.26712079,
-0.58544655
],
[
-1.22220716,
0.17797692,
0.7564504
],
[
-0.06329503,
0.06490792,
-0.72687166
],
[
-0.38414133,
-0.7250399,
0.67843072
],
[
-0.18272985,
0.72521071,
1.56714121
],
[
-0.47694522,
-0.07584614,
0.29100792
],
[
0.88153689,
-0.12622297,
0.09130657
],
[
0.03947354,
0.23802777,
-0.10227566
],
[
0.32331896,
-0.45611351,
-0.25964776
],
[
0.84750428,
0.16760589,
1.43511667
],
[
0.06267112,
0.15785696,
-0.63720131
],
[
-0.46171806,
-0.15875416,
-0.19845577
],
[
-0.033909,
-0.01458156,
-0.65597933
],
[
-0.81621869,
0.80430412,
-1.34462648
],
[
0.06817549,
-0.43727477,
0.636112
],
[
-0.11384459,
0.32260534,
0.04553794
],
[
0.43116414,
-0.87166862,
-0.84105646
],
[
-0.09460736,
0.27110059,
-0.39691228
],
[
0.68070954,
1.2769156,
-1.25928578
],
[
0.00848368,
-1.90606127,
1.32099731
],
[
0.11203511,
0.61110438,
0.07929051
],
[
0.01076493,
0.44100723,
0.2004426
],
[
-0.24951716,
1.21586242,
0.09333589
],
[
-0.43088318,
-0.48214771,
0.30473217
],
[
-0.99399838,
0.30315528,
0.02593223
],
[
0.80199861,
-0.33185118,
0.02044094
],
[
-0.83460409,
0.07690103,
-0.34885293
]
] |
[
[
0.012326142744573996,
-0.006028311688368883,
-0.0002600854328981106
],
[
-0.006028311688368883,
0.00939582864620964,
0.011294023689451156
],
[
-0.0002600854328981106,
0.011294023689451156,
0.014693535353327758
]
] | true
| null | null | null | null | null | 2.342562
| 1.01168
| null |
CO_6230343678202068615137153
|
6230343678202068615137153257326209977941143696416428600362813590268105985390160802340343769237851115273841073674326801652628245041437168640818878967701898
|
8834301114361862909682750877557521590334129527964162043159181016545262311487950214472158424103597300323714389490118000866619555084723826295906182119504358
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.39469709,
1.65654715,
9.18183943
],
[
1.20307915,
10.42733121,
6.34626124
],
[
1.78695946,
5.67299155,
4.07236933
],
[
2.14920895,
7.10448431,
1.09270893
],
[
10.78255422,
5.33335585,
10.31106192
],
[
9.236034,
8.62083643,
4.87961062
],
[
7.4115207,
0.06022937,
7.76238444
],
[
5.79940657,
2.68000726,
6.15816633
],
[
9.67077528,
2.48947729,
0.28554854
],
[
9.83360755,
0.68772664,
5.31030713
],
[
1.40226909,
9.91290875,
9.70117575
],
[
5.9939003,
6.4259448,
4.5843675
],
[
4.56953292,
10.14451899,
5.87873734
],
[
6.23398153,
2.92149143,
9.99704177
],
[
5.18191986,
6.37489112,
9.53685964
],
[
10.78682115,
5.87788048,
7.08259369
],
[
7.30356911,
5.04775328,
1.24286808
],
[
4.01434277,
1.03324714,
2.98391465
],
[
8.402252,
7.78901579,
8.14498927
],
[
10.0187203,
6.11046846,
2.23969671
],
[
2.52109263,
2.07179469,
5.86190502
],
[
4.17751187,
9.57282655,
0.18850968
],
[
0.53672446,
2.80429957,
3.4122817
],
[
9.12794113,
10.66508943,
10.80338371
],
[
2.74669368,
7.53164521,
6.85801604
],
[
3.23410218,
1.18146406,
11.13164454
],
[
2.75055751,
4.18089261,
8.63184059
],
[
3.70321381,
4.25951369,
0.76301174
],
[
7.1887585,
8.18064314,
0.23041475
],
[
7.52026456,
10.92018832,
2.28139524
],
[
3.52004249,
8.46381564,
3.67140881
],
[
8.43438442,
3.88670903,
4.79689402
],
[
0.91750546,
5.23479975,
8.84240642
],
[
7.71167518,
7.25519544,
5.07687102
],
[
5.82015336,
0.13402134,
6.47788082
],
[
10.63013403,
10.10081717,
5.49161054
],
[
3.79007793,
8.24613667,
1.70798388
],
[
0.15501794,
4.86622033,
3.17348013
],
[
10.06855865,
2.41371397,
4.23356222
],
[
3.36658429,
6.26605187,
8.3302391
],
[
9.86056123,
7.57512701,
6.61685658
],
[
7.90238631,
9.57633678,
7.24094898
],
[
1.06253278,
6.37574549,
5.94120656
],
[
8.36927711,
8.67624541,
9.94901489
],
[
9.17848736,
0.81999213,
7.08427681
],
[
1.48498965,
8.72221178,
7.91831305
],
[
3.49225632,
6.05275018,
11.09567208
],
[
3.04819218,
0.12211477,
6.40759954
],
[
9.44549316,
4.85393298,
0.56812793
],
[
1.70608437,
3.78930877,
4.91714327
],
[
2.74387534,
3.19305873,
10.45678408
],
[
5.09002259,
1.51633569,
10.55541462
],
[
8.73679189,
0.73199834,
1.06449846
],
[
5.64067118,
4.00435634,
0.66101972
],
[
8.5599104,
9.56612172,
1.08772324
],
[
11.00901926,
9.780382,
10.57620094
],
[
2.73078914,
5.28383314,
2.26565781
],
[
2.2382437,
8.58244715,
11.04855361
],
[
6.48960272,
4.53042694,
5.54195034
],
[
10.08238705,
7.56787043,
3.55586155
],
[
8.52671618,
10.4122194,
4.0520721
],
[
1.39860998,
0.83672655,
10.54741346
],
[
3.29493474,
10.67145653,
10.05176746
],
[
9.77651511,
6.29924586,
8.85929663
],
[
9.70056214,
4.55921827,
6.22837408
],
[
8.2510401,
6.8519042,
1.60539468
],
[
6.16909798,
9.64207095,
1.15879726
],
[
6.19890694,
5.95296164,
2.77224136
],
[
5.26700978,
8.49772035,
4.61729163
],
[
2.37390318,
8.99171835,
5.42224468
],
[
10.07100085,
1.05747017,
10.07986532
],
[
6.62465425,
6.19369784,
11.10244115
],
[
4.35719855,
8.70599692,
7.15248127
],
[
0.71706259,
11.18450098,
8.10777475
],
[
5.02312601,
4.38682329,
9.31877111
],
[
2.05379951,
1.52288553,
3.71146353
],
[
1.56937623,
2.67839518,
7.8119093
],
[
0.15863105,
6.48632995,
0.61322113
],
[
3.41046364,
11.16042795,
1.23670265
],
[
5.98905578,
0.71327002,
2.85205
],
[
4.40946619,
2.06196925,
4.80534654
],
[
6.77385028,
6.74368354,
8.38969817
],
[
7.57627005,
11.13158835,
9.72305119
],
[
3.64695692,
6.56408896,
4.73944299
],
[
0.54950759,
0.98228364,
5.68930214
],
[
1.63482704,
7.57578163,
3.10513904
],
[
8.62797495,
4.61204718,
2.99390652
],
[
10.92968895,
3.31962137,
10.28290549
],
[
3.46210351,
2.46181324,
1.48272419
],
[
7.81888797,
3.08115687,
11.1433542
],
[
11.15167643,
2.35553492,
1.62553704
],
[
3.88799686,
10.4351938,
3.84474426
],
[
7.60280726,
2.18217216,
5.18269832
],
[
5.42595873,
8.29535338,
10.42267703
],
[
6.48938678,
2.26883031,
8.05229394
],
[
3.9507057,
3.25374275,
7.08530338
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4676"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6869981695239617588633954
|
6869981695239617588633954504673463830420721675894559162245273617214292470380446305718386170570820488753519957965371947015563831439642603020926081026718490
| 2025-04-16T21:21:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.067296
|
[
[
-0.66116162,
-0.43722137,
0.61459815
],
[
-1.11823252,
-0.50963458,
-1.54717109
],
[
0.21671077,
1.22138026,
0.15299775
],
[
0.47068359,
0.78341927,
-1.76788271
],
[
1.13775532,
-0.40735192,
-0.16458492
],
[
-0.25788503,
0.12692741,
0.23781077
],
[
1.68171233,
-0.11310112,
-0.4720826
],
[
-0.99426483,
0.96023617,
0.08285624
],
[
0.91459477,
0.15972143,
-0.99708111
],
[
0.48526574,
0.44731418,
0.2778512
],
[
0.89781834,
-0.57820049,
-0.00689396
],
[
-0.44430764,
-0.05048616,
-0.07202792
],
[
0.37917865,
0.86127203,
-0.078579
],
[
0.52693528,
-0.76922046,
-1.34398072
],
[
0.38818057,
0.61153999,
0.24757607
],
[
-0.10542201,
-0.22528444,
0.00079308
],
[
0.21477105,
-0.26457057,
0.62631692
],
[
-0.83968582,
0.55520819,
-0.48458509
],
[
-0.12375721,
-0.03944144,
-0.05049906
],
[
-0.37613624,
0.06718592,
0.82593448
],
[
0.77290058,
-0.5075728,
0.7382633
],
[
-1.59007433,
0.63859112,
0.06866675
],
[
-0.79283286,
-0.36133087,
-0.92193817
],
[
0.58823476,
0.17574011,
-0.99995064
],
[
0.06792958,
-1.60005596,
-0.05220746
],
[
-1.50402787,
-0.37360981,
0.5486582
],
[
1.11070598,
0.20573969,
-0.18762156
],
[
-1.18085804,
-0.0638523,
-1.13162625
],
[
-0.11516447,
0.11676255,
-0.09197929
],
[
-0.33033175,
-0.40632727,
0.88881257
],
[
0.68127046,
0.9321327,
0.55118087
],
[
-0.39390937,
0.90311307,
-0.65916654
],
[
-0.29017275,
0.0887512,
0.32268682
],
[
0.74728543,
-0.15800656,
-0.07328613
],
[
-0.81782457,
-1.16669681,
-0.33387475
],
[
0.38249961,
0.25306113,
-0.24526764
],
[
0.06926212,
-0.01458664,
-0.6156534
],
[
0.71644411,
0.58100885,
-0.00629906
],
[
0.09425901,
-0.59432032,
0.0762236
],
[
-0.706058,
0.75628158,
-1.08469433
],
[
-0.36845128,
-0.54187108,
0.30756595
],
[
-1.01229133,
0.5109283,
-0.16470915
],
[
0.48623195,
-0.36937837,
-0.57794978
],
[
0.50678957,
0.38446883,
-0.3773836
],
[
-0.94851213,
-0.06335624,
0.69566261
],
[
-0.53053116,
1.03419098,
-0.12898845
],
[
-0.01186096,
-0.64021484,
0.81136879
],
[
0.45268531,
0.96444415,
-0.50704759
],
[
-0.17894711,
-0.21838269,
0.25379553
],
[
-0.4875746,
0.35613994,
0.14332913
],
[
0.2533678,
-0.44804062,
0.76715398
],
[
0.21560372,
0.006476,
0.02612194
],
[
-0.38521563,
-0.09987203,
0.37403579
],
[
0.5705505,
-0.29485687,
-0.17913011
],
[
-0.83441616,
0.41186075,
0.20815289
],
[
-0.43202646,
-0.1353764,
0.1933394
],
[
0.44267947,
0.2618163,
0.7391667
],
[
-0.08523503,
-0.13157999,
0.89775921
],
[
0.34179122,
-0.58891098,
0.30748903
],
[
0.27010545,
-0.25879902,
-0.63515123
],
[
-0.35465315,
-0.04885126,
-0.5694198
],
[
0.01926285,
0.56001961,
0.496562
],
[
-0.0985755,
-0.76629194,
-0.61611332
],
[
0.44538721,
0.26676943,
-0.58795396
],
[
0.08163275,
-0.10441326,
0.10615601
],
[
-0.33140695,
0.63424691,
0.22305325
],
[
1.46302869,
0.26468106,
0.10245741
],
[
0.36074462,
0.34644274,
-0.44499059
],
[
-0.41367613,
0.08466066,
-0.19707097
],
[
0.4924022,
0.11907879,
0.68252996
],
[
0.10274248,
0.84275611,
0.4873479
],
[
-0.35514496,
-0.38314103,
0.85196949
],
[
-0.30956615,
0.05519223,
0.70745885
],
[
-0.214457,
-0.27737072,
0.58526417
],
[
-0.33786306,
0.9433466,
0.20650337
],
[
0.83368426,
-0.71647977,
-0.27819383
],
[
-0.67325619,
-0.28675475,
-0.42460219
],
[
-0.19649584,
0.02390232,
0.32594068
],
[
-0.23926628,
0.77307817,
0.34049117
],
[
0.8753999,
0.10915985,
-0.07547149
],
[
-0.0220536,
0.09719479,
0.84471063
],
[
0.23384568,
0.2528426,
-0.07014239
],
[
-0.60872052,
-0.14530211,
1.0066282
],
[
-0.04250226,
-1.1255487,
0.17167338
],
[
1.18275251,
0.13470465,
-0.06771009
],
[
-0.95861236,
-0.98505723,
-0.19136934
],
[
0.09493176,
0.28141579,
-0.19207408
],
[
-0.41368203,
-0.74619344,
-0.14647809
],
[
0.60105799,
-0.48837003,
0.82755521
],
[
-0.3152007,
-0.24703832,
0.67433487
],
[
0.57955528,
-0.00539114,
0.35537762
],
[
-0.5918555,
-0.57190302,
-0.12319782
],
[
-0.28465002,
0.41981304,
0.20490646
],
[
1.30590246,
-1.0351364,
-0.550227
],
[
-0.29425732,
0.17098996,
0.24090923
],
[
0.05724636,
-0.32059897,
-0.90566096
]
] |
[
[
0.0196081954337303,
-0.006413955500654376,
0.004582067298132428
],
[
-0.006413955500654376,
0.016855419789183833,
0.00619586528796264
],
[
0.004582067298132428,
0.00619586528796264,
0.022860308329622082
]
] | true
| null | null | null | null | null | 1.99015
| 0.933645
| null |
CO_1103118512341531288248047
|
11031185123415312882480470612807185052715030768014898148277141500816623034477691558070821617336544642154415694829648608729178038329309737359290298142086761
|
2825049596275938300694675731309168908369682791169723525468997998063044872201069621428711269725533735441076559003291178538690592221108602673859165295462761
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.15798583,
1.66765249,
8.80479457
],
[
1.1357985,
10.4344183,
6.51201642
],
[
1.77410654,
5.67317215,
4.20659925
],
[
2.14360864,
7.0061054,
1.12188173
],
[
10.66976763,
5.3826982,
10.31113941
],
[
9.15126687,
8.62659501,
5.02252248
],
[
7.61723623,
0.30172679,
7.76782817
],
[
5.90578993,
2.46749739,
6.14686091
],
[
9.63707677,
2.4407456,
0.24520491
],
[
9.77319839,
0.5823753,
5.29482722
],
[
1.44720718,
10.08356781,
9.79775247
],
[
5.95437059,
6.45729118,
4.63577692
],
[
4.63634,
10.23577365,
5.88393397
],
[
6.23319481,
3.02598127,
10.00247916
],
[
5.13479301,
6.40747639,
9.47633514
],
[
10.81629668,
5.96451983,
7.17085962
],
[
7.32493381,
5.01399246,
1.18869028
],
[
4.03258754,
0.93617588,
2.93508259
],
[
8.23357583,
7.8464897,
8.15267218
],
[
10.10092378,
6.08117693,
2.20095837
],
[
2.48496994,
2.07445181,
5.79083067
],
[
4.20673498,
9.42477764,
0.27054243
],
[
0.51528385,
2.87438757,
3.37540004
],
[
9.22184544,
10.50724952,
10.87233864
],
[
2.78272641,
7.6878625,
6.93624184
],
[
3.37020284,
1.22939248,
10.97145171
],
[
2.77462181,
4.18037576,
8.51308492
],
[
3.68928152,
4.26810285,
0.76218819
],
[
7.18454946,
8.09097031,
0.30391816
],
[
7.51420983,
10.88638559,
2.20376504
],
[
3.38551427,
8.48067209,
3.73860676
],
[
8.58276392,
3.74814284,
4.85670487
],
[
0.79621876,
5.35555396,
8.69142055
],
[
7.51300481,
7.44305299,
5.24401475
],
[
5.9521151,
0.36001076,
6.54311445
],
[
10.6066822,
10.0272664,
5.59113838
],
[
3.77720065,
8.12264762,
1.83300537
],
[
11.31664863,
4.89126612,
3.40066369
],
[
10.1519659,
2.42926684,
4.33792019
],
[
3.51264373,
6.12075638,
8.20916823
],
[
9.8877525,
7.68176834,
6.75829707
],
[
8.19023565,
9.62553049,
7.2122893
],
[
1.12753064,
6.40235645,
6.06713508
],
[
8.24842377,
8.5924721,
10.03805451
],
[
9.49852384,
0.98104453,
7.18774224
],
[
1.70767051,
8.78253948,
8.12088814
],
[
3.47438701,
6.07679466,
11.07141687
],
[
2.96264342,
11.30604939,
6.55776118
],
[
9.60065623,
4.75114415,
0.59661428
],
[
2.00691432,
3.80819377,
4.83399218
],
[
2.84221618,
3.39593383,
10.32008885
],
[
5.20313059,
1.49225076,
10.44195165
],
[
8.67127865,
0.70800257,
1.00994984
],
[
5.60591449,
3.9896235,
0.71934221
],
[
8.62611407,
9.42430565,
1.14944641
],
[
11.05805582,
9.82283791,
10.65813751
],
[
2.42926628,
5.12266404,
2.09180619
],
[
2.27057484,
8.59354558,
11.0470197
],
[
6.54744189,
4.40550527,
5.34966837
],
[
9.93485227,
7.48099056,
3.67315549
],
[
8.53807734,
10.56101323,
4.0578666
],
[
1.50296727,
0.90293147,
10.06204609
],
[
3.47275521,
10.70644127,
10.13966801
],
[
9.50021908,
6.205272,
8.95335796
],
[
9.7280158,
4.68364394,
6.17579024
],
[
8.34727795,
6.78785327,
1.40194687
],
[
6.03098906,
9.56808774,
1.27584761
],
[
6.07689062,
5.82665437,
2.81652189
],
[
5.27388081,
8.53736029,
4.56862452
],
[
2.14967754,
8.95787754,
5.37156499
],
[
10.06798402,
0.99395093,
10.16694141
],
[
6.75721034,
6.17008502,
10.85930875
],
[
4.45110274,
8.70329924,
7.04993875
],
[
0.43637908,
11.06603602,
8.21140831
],
[
5.05594262,
4.35686252,
9.24879583
],
[
1.94650526,
1.56504947,
3.78185245
],
[
1.52940036,
2.7640834,
7.7072911
],
[
0.18694167,
6.46924703,
0.5934454
],
[
3.61160102,
11.15505309,
1.24165876
],
[
5.95268237,
0.71566158,
2.61664244
],
[
4.41742486,
1.93970878,
4.75672022
],
[
6.53265558,
6.86780568,
8.13692988
],
[
7.82671907,
11.16477815,
9.55938302
],
[
3.61690155,
6.67464035,
4.80501436
],
[
0.45722488,
0.95214726,
5.83092074
],
[
1.69153553,
7.49022528,
3.08452344
],
[
8.55384989,
4.53241527,
2.99084539
],
[
10.88663654,
3.41139901,
10.0459383
],
[
3.27164322,
2.38612006,
1.37497971
],
[
7.90483972,
3.35468112,
10.9994323
],
[
11.01401457,
2.46821569,
1.64545507
],
[
3.88312595,
10.56416772,
3.99366543
],
[
7.78459987,
1.92945134,
5.30020332
],
[
5.25861481,
8.27483612,
10.43759975
],
[
6.8263589,
2.29724913,
8.06207826
],
[
3.95509465,
3.11925713,
7.11846294
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5464"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6876999406970930878614488
|
6876999406970930878614488311389704269484630939570295063691809225348263632673505903717298935169945303346192717862921125114072801636323260658879549992565629
| 2025-04-16T16:26:45
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.481836
|
[
[
-1.24376777,
-0.32742419,
-0.69945025
],
[
-1.20707895,
-2.26322152,
1.37378386
],
[
-0.9676262,
0.14208761,
0.37119878
],
[
-0.47284059,
0.76238952,
-0.26998288
],
[
-0.62503436,
1.47602017,
-0.52227642
],
[
0.07338682,
0.74913056,
-0.46700092
],
[
-0.30417142,
0.27091376,
0.5608661
],
[
-0.78252383,
0.06446918,
-0.73424211
],
[
0.255271,
-1.022732,
0.4967575
],
[
0.18417458,
-0.45565376,
0.54632232
],
[
-0.43358691,
-1.18996532,
-0.91247703
],
[
0.09663526,
0.00127542,
-0.16896131
],
[
-0.47966092,
-0.94863755,
-1.36910214
],
[
-0.38111307,
0.70508079,
-0.07180839
],
[
-0.33341887,
-0.82426417,
-0.40021206
],
[
0.14402133,
-0.6385384,
-0.27929673
],
[
-0.96919907,
-0.60076528,
-0.13518369
],
[
1.11524402,
-0.20882217,
0.3063877
],
[
1.67270221,
0.82610616,
-0.71455851
],
[
1.08662554,
-0.82120542,
-0.32255221
],
[
-0.06792227,
0.72152952,
0.47254329
],
[
-0.14310055,
-0.41791666,
-1.18459235
],
[
-0.11627084,
0.00351407,
0.25882348
],
[
0.1036941,
-0.15226211,
-0.55301641
],
[
-1.23173725,
0.16969342,
0.75095375
],
[
1.44495851,
0.00815112,
1.14713151
],
[
0.64504999,
0.93315161,
-0.02302122
],
[
2.02703388,
0.32280989,
-0.22016699
],
[
0.53364996,
1.56063986,
-0.2948413
],
[
0.05560746,
0.39833586,
1.23238527
],
[
0.15068229,
-0.44985105,
-0.48814914
],
[
1.34088742,
-0.18074745,
-0.51342086
],
[
0.43230278,
-0.45492269,
-0.77546499
],
[
-0.50810194,
-0.07548521,
-0.31884828
],
[
1.39430302,
0.90792377,
1.10009308
],
[
0.64201928,
-0.25967751,
-0.39630381
],
[
-0.82531587,
-0.8920805,
-0.18103431
],
[
-0.21779539,
-0.43727645,
-0.4345035
],
[
0.76364962,
1.31017118,
-0.42383544
],
[
0.44988529,
-0.54809028,
0.61726262
],
[
0.86625582,
-1.0393228,
0.63964763
],
[
-0.1497701,
-0.79193558,
0.18386473
],
[
-1.15141458,
-0.39147942,
0.44554155
],
[
-0.5342565,
0.25563607,
1.45531567
],
[
0.17881709,
-0.04657157,
0.37307585
],
[
0.4440725,
-0.34837602,
-0.34774498
],
[
-0.17108392,
0.47791444,
-0.53725712
],
[
0.42821352,
1.14998587,
0.16044803
],
[
-0.33476432,
-1.52719986,
-0.26568738
],
[
-0.27808078,
-0.9112334,
-0.15809165
],
[
0.26949764,
-0.72198023,
-0.30503226
],
[
-1.13830452,
-0.46959926,
0.47526476
],
[
-0.3700178,
-0.12075611,
0.63231905
],
[
-0.73252365,
0.12795703,
0.60590782
],
[
0.42597384,
-0.16671247,
-1.24695629
],
[
0.89261848,
-0.18857128,
-0.07776238
],
[
-0.07733244,
-0.02851013,
0.18374251
],
[
0.58758604,
-0.74893609,
0.63441452
],
[
-1.5265291,
0.48174451,
0.66203898
],
[
-0.29059393,
0.57694904,
0.73809752
],
[
-0.68389912,
0.66187067,
0.08498707
],
[
-0.48747257,
-0.51949706,
-0.00928168
],
[
0.11411673,
-0.02914757,
-0.3479777
],
[
0.0103756,
-0.01342764,
0.41381671
],
[
0.41236074,
0.84899534,
0.66688371
],
[
-1.6780087,
0.0802657,
-0.36577944
],
[
0.01613291,
-0.04185482,
-0.18626686
],
[
0.8649965,
-0.19198606,
0.23928887
],
[
0.37237756,
-0.16470295,
-0.0790132
],
[
-0.36367117,
0.94480147,
-0.50881607
],
[
0.6341217,
0.69864218,
-0.82291894
],
[
0.90783294,
0.74464359,
-0.42351632
],
[
-0.12996696,
-0.54719848,
0.63110327
],
[
0.97303853,
0.23930504,
0.15460052
],
[
-0.37737273,
0.5678945,
-0.28062726
],
[
-0.82929958,
0.09466044,
-0.07049572
],
[
0.62202886,
0.12955999,
-0.47746312
],
[
0.41635556,
-0.03580528,
0.10863576
],
[
0.34781399,
0.66489967,
-0.08284956
],
[
-0.88830323,
-0.16640061,
0.05510398
],
[
-0.53742631,
-0.40751789,
0.028363
],
[
-1.53639192,
-0.75450705,
0.33782155
],
[
0.09459771,
-0.35471226,
-0.14102626
],
[
1.02406836,
0.03539811,
0.05107467
],
[
-0.21320284,
1.86752447,
-1.11325975
],
[
0.35341279,
0.31945161,
0.89165919
],
[
0.19919411,
-0.15252503,
0.10678189
],
[
-0.21699208,
0.25847011,
0.0457287
],
[
0.03958264,
-0.33828157,
-0.56792602
],
[
-0.65593274,
-0.15521347,
-0.18046631
],
[
0.53425125,
0.53701952,
0.22756682
],
[
0.02718603,
0.37275972,
-0.02368783
],
[
0.26563757,
0.18551919,
0.26240033
],
[
-0.38119176,
0.78968328,
0.96473563
],
[
0.30949101,
-0.19351869,
-0.37552512
],
[
-0.26733786,
0.25594918,
0.2196039
]
] |
[
[
0.019558865160791642,
-0.007113857106658388,
0.0037765197428600503
],
[
-0.007113857106658388,
0.01289801686762948,
0.007671110419688381
],
[
0.0037765197428600503,
0.007671110419688381,
0.021535377549556117
]
] | true
| null | null | null | null | null | 2.909724
| 1.023783
| null |
CO_1329094814655363452786493
|
13290948146553634527864938074553701724671049108454458926722199884128102771397043533137299235522775714878815985052013816762988548800496063414842937002390266
|
13074525361369449800327125719289454478768932175733940482119787505021278822880916850408011720183660361999074742108492894564368114550980360666158952777671807
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.08096029,
1.57517571,
8.89836194
],
[
1.07069028,
10.43907814,
6.46734502
],
[
2.02821036,
5.62519546,
4.11610752
],
[
2.36361198,
7.03937814,
1.02709485
],
[
11.00053263,
5.3058306,
10.26816937
],
[
9.20185784,
8.54350068,
4.84950086
],
[
7.49761849,
0.17592652,
7.7526962
],
[
5.88983429,
2.52999879,
6.1853347
],
[
9.72099079,
2.60135253,
0.21808332
],
[
9.67210684,
0.51306326,
5.25549034
],
[
1.33152318,
10.08668117,
9.88234626
],
[
5.89991079,
6.56432417,
4.53495083
],
[
4.51553039,
10.28669194,
5.969266
],
[
6.35006445,
2.79925735,
10.03676329
],
[
5.22562213,
6.39338979,
9.55867209
],
[
10.86124951,
5.99545777,
7.02709521
],
[
7.38210182,
5.02305984,
1.29434344
],
[
3.91919142,
1.00733736,
2.93681884
],
[
8.24274007,
7.83403807,
8.17524461
],
[
10.22073775,
6.14455523,
2.178383
],
[
2.54379988,
2.02929177,
5.80172347
],
[
4.21688319,
9.61101291,
0.29207662
],
[
0.44090908,
2.80102839,
3.37668923
],
[
9.05599123,
10.62124509,
10.91528093
],
[
2.8733371,
7.62204903,
7.00075434
],
[
3.09763808,
1.25554358,
11.0283477
],
[
2.76820951,
4.0675162,
8.52269861
],
[
3.73394861,
4.16699884,
0.76227316
],
[
7.17685998,
8.04644801,
0.31425569
],
[
7.45523996,
10.96636032,
2.19524545
],
[
3.32757982,
8.58674411,
3.76841118
],
[
8.47510056,
3.78562202,
4.79711132
],
[
0.95871149,
5.35070888,
8.69162958
],
[
7.61556274,
7.36857921,
4.99964121
],
[
5.80329318,
0.30466194,
6.42184271
],
[
10.51355929,
10.00025097,
5.65434504
],
[
3.89179781,
8.3687436,
1.82830802
],
[
0.19346353,
4.86249744,
3.29161008
],
[
10.02810819,
2.15751442,
4.20175133
],
[
3.56802269,
6.08433799,
8.13460551
],
[
9.6940694,
7.61713619,
6.61225463
],
[
7.8916008,
9.63202583,
7.24301164
],
[
1.29579,
6.4591942,
6.01273171
],
[
8.32247304,
8.59726926,
9.99319414
],
[
9.20802712,
0.93845981,
7.1120742
],
[
1.6418227,
8.89555323,
8.12531211
],
[
3.63858246,
5.99673416,
11.16846105
],
[
2.88493346,
0.01836452,
6.52482652
],
[
9.78958873,
4.87470911,
0.54191622
],
[
1.92347013,
3.84957575,
5.01839467
],
[
2.67346954,
3.4377503,
10.44009146
],
[
4.98924136,
1.56461158,
10.46887656
],
[
8.61091888,
0.79595297,
1.02368783
],
[
5.71331762,
3.84882448,
0.84276509
],
[
8.46825037,
9.49013023,
1.24392683
],
[
10.86777216,
9.93397095,
10.74074478
],
[
2.84585886,
5.17139142,
2.23177645
],
[
2.19605041,
8.69846504,
11.12672604
],
[
6.67965639,
4.42321415,
5.29479097
],
[
10.22294984,
7.54347881,
3.530511
],
[
8.61143063,
10.43436947,
3.95987663
],
[
1.30105529,
0.9389327,
10.26398174
],
[
3.32163871,
10.75840958,
10.12236586
],
[
9.82702248,
6.23431235,
8.83086478
],
[
9.82345061,
4.57086516,
6.03180093
],
[
8.53797798,
6.86932577,
1.37006359
],
[
6.07442157,
9.73049889,
1.13642491
],
[
5.99566442,
6.09198487,
2.68200137
],
[
5.16041977,
8.57909054,
4.60356961
],
[
2.29077928,
8.92552137,
5.51492166
],
[
9.87313772,
1.07963564,
10.23013221
],
[
6.52254293,
6.1150933,
11.16072478
],
[
4.45427898,
8.81182535,
7.20727268
],
[
0.19060248,
10.98575618,
8.25531735
],
[
5.17214926,
4.27864454,
9.49632795
],
[
2.06633985,
1.57631297,
3.80113931
],
[
1.42606114,
2.67006796,
7.83592557
],
[
0.42046287,
6.41993515,
0.5495528
],
[
3.34128427,
11.16919894,
1.28760825
],
[
5.94777668,
0.83045032,
2.6417698
],
[
4.43545165,
2.03413617,
4.79860648
],
[
6.73834483,
6.7230079,
8.2075975
],
[
7.53844781,
0.0331829,
9.68056514
],
[
3.65680706,
6.59573988,
4.86005151
],
[
0.47012324,
0.85335766,
5.88413995
],
[
1.72108368,
7.37988078,
2.93679879
],
[
8.61993856,
4.67266968,
2.97420511
],
[
10.93599384,
3.32439372,
10.01537071
],
[
3.23155893,
2.37434039,
1.53333568
],
[
7.93993969,
3.40706285,
11.19092494
],
[
11.09186683,
2.29765145,
1.63878876
],
[
3.69789662,
10.56437074,
3.97982412
],
[
7.61855771,
1.98125345,
5.20852471
],
[
5.37614734,
8.23532749,
10.35510407
],
[
6.66148549,
2.27361626,
8.07711393
],
[
3.93229019,
3.05606078,
7.09568669
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5829"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6876039027644561358667300
|
6876039027644561358667300300533740401171341481681338500110313919777406289216327581239895563152872398497640336026164830490224996604916449828328023903007828
| 2025-04-16T16:25:12
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.883756
|
[
[
-0.21800321,
-0.3366377,
-0.51206651
],
[
-1.01974598,
0.17852364,
-1.21248178
],
[
0.27017505,
-1.34105027,
-0.44708135
],
[
-0.10694742,
0.3681079,
-0.90817923
],
[
-0.15364532,
-0.14130473,
0.14162734
],
[
-1.15532201,
-0.09137612,
0.41925806
],
[
0.17733857,
0.17056915,
-1.07971744
],
[
0.53313928,
0.02307304,
1.75044423
],
[
0.29881579,
1.07874028,
1.48554999
],
[
0.98989665,
-1.0387334,
-0.45615659
],
[
-1.11967227,
0.87900797,
0.16868409
],
[
0.97500298,
-0.20229336,
-0.12989926
],
[
1.1978473,
-0.19253447,
0.57648853
],
[
-0.09766708,
0.35090167,
0.03142167
],
[
1.05195232,
0.77373384,
0.1749289
],
[
-0.6027794,
-0.65190406,
0.67875863
],
[
0.72516221,
1.39772219,
1.40649657
],
[
-0.37590417,
-0.20722199,
1.14067822
],
[
0.00659774,
-0.27300853,
0.14582014
],
[
-0.81265612,
-1.04035554,
-0.5322112
],
[
0.63238459,
-1.42363643,
-0.41628186
],
[
1.02375418,
-1.23277272,
-0.94336146
],
[
0.09276408,
-0.11688154,
1.03753475
],
[
0.31129981,
-0.67941526,
0.8700266
],
[
-0.17811115,
0.90166448,
-0.33407301
],
[
0.35191266,
0.4560948,
-0.07906029
],
[
0.38020445,
0.11581142,
1.21375674
],
[
0.99972582,
0.70662733,
0.21940244
],
[
0.23058553,
0.42016783,
0.45185643
],
[
0.44440904,
-1.05195335,
0.04345224
],
[
0.7439094,
1.19034724,
0.56609833
],
[
0.31853711,
1.5425181,
-0.16114073
],
[
-0.37480298,
-0.57181981,
0.37648831
],
[
0.64736708,
0.65178036,
-0.3918755
],
[
-0.55444773,
0.61758735,
-0.34942671
],
[
-0.07098225,
0.63293406,
0.14601246
],
[
-0.49513229,
-0.78451089,
1.09534369
],
[
0.11505266,
0.40480322,
0.57880569
],
[
-0.00182879,
0.3830363,
-0.38562509
],
[
0.17806019,
1.01127118,
-0.12360717
],
[
0.2269868,
-0.63273431,
-0.53014888
],
[
0.31844526,
-0.85051534,
-0.14462436
],
[
0.67805638,
0.21496656,
-1.17076515
],
[
0.36477593,
-0.33033377,
-0.20531105
],
[
0.28718749,
0.09854958,
0.98103507
],
[
0.37892722,
-0.07660486,
-0.43654668
],
[
-0.62664789,
-0.08234137,
0.10622813
],
[
0.66285461,
0.29546623,
-0.03517936
],
[
-0.23157208,
0.57114025,
-0.19918748
],
[
-0.2980237,
0.79007544,
-0.00725547
],
[
-0.37042597,
-0.09822695,
-0.77803188
],
[
0.16181787,
-0.13571241,
0.64896745
],
[
0.68525909,
0.66519924,
-0.59401684
],
[
-1.17578693,
-0.63772245,
-0.78585645
],
[
-0.32434972,
-0.34388918,
-0.25430791
],
[
0.03126332,
-0.25744246,
-0.06758296
],
[
-0.06139794,
0.07520888,
-0.70380726
],
[
0.62245366,
-0.70663386,
0.85757553
],
[
-0.45100414,
-0.45796163,
-0.80444576
],
[
0.53361955,
-0.21112758,
-0.11616202
],
[
-0.12387447,
0.21488787,
0.52278612
],
[
-0.33648782,
-0.1048144,
-0.84745656
],
[
-0.01097362,
-0.00181519,
0.12149061
],
[
0.29142475,
-0.2110507,
-0.60173829
],
[
0.19605854,
0.2083398,
0.16068915
],
[
1.21112365,
-0.08535582,
0.34099458
],
[
-0.5472324,
-0.66757404,
-0.27485431
],
[
0.11867758,
-0.50842038,
0.6485302
],
[
-0.9746451,
-0.23097168,
-0.04727306
],
[
0.47579127,
-1.09703415,
-0.77546099
],
[
0.10649508,
-0.00066978,
0.40908117
],
[
0.16473812,
-0.24492867,
-1.38486115
],
[
-0.42189641,
-0.07677367,
0.14159418
],
[
-0.57304396,
0.31940892,
0.78266554
],
[
0.49408961,
-0.31604834,
0.26906879
],
[
0.10565113,
0.76711874,
-0.29224593
],
[
-0.93191664,
0.25623135,
0.41416349
],
[
0.19139201,
0.78512409,
-0.29268899
],
[
-0.06877049,
0.74409114,
0.99419491
],
[
-0.10688727,
-0.00166385,
0.24886782
],
[
-0.42010657,
-0.40683137,
-0.70089993
],
[
-0.6043363,
-0.62955919,
0.72291254
],
[
-0.07094602,
-0.07396177,
0.00795236
],
[
-0.97063324,
0.51393986,
0.09865756
],
[
-0.54231919,
0.36803976,
0.22273845
],
[
-0.61508263,
0.52383355,
-0.0316914
],
[
0.18099923,
-0.20385369,
0.66727255
],
[
0.44990776,
-0.13290252,
-1.74379505
],
[
-0.36416418,
-1.26357013,
-0.30862396
],
[
-0.30396896,
-0.37176487,
-0.36653373
],
[
-0.40865181,
-0.3802017,
-0.28067069
],
[
0.12714835,
0.19179986,
-0.79482325
],
[
-0.0610292,
-1.05761168,
-0.19634921
],
[
-1.5697759,
1.10800036,
0.08916521
],
[
-0.94250335,
0.75438301,
0.16360417
],
[
0.10312471,
0.56446085,
-0.06979757
]
] |
[
[
0.05380115597177987,
0.000993262121878542,
0.0006320393375197102
],
[
0.000993262121878542,
0.027878932840560897,
0.0073165122732516165
],
[
0.0006320393375197102,
0.0073165122732516165,
0.03471712851622207
]
] | true
| null | null | null | null | null | 2.111331
| 0.982884
| null |
CO_6066201464507297983166274
|
6066201464507297983166274575753405847877036637483323506311102980732713101542765187774109614919253980829576689573988626915529983818203668742247044262401624
|
3311478517109428194871345153858094486360144488801584480091855521401571503515249832357982031753352442357607306855764154291475327139362307076806202483682279
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24735166,
1.4436326,
8.4792517
],
[
1.07839302,
10.30585769,
6.49924824
],
[
1.88809882,
5.66674806,
4.19645284
],
[
2.39962953,
7.01074757,
1.13594714
],
[
11.30785237,
5.05857062,
10.27850147
],
[
9.28869206,
8.58598559,
4.76075501
],
[
7.52266394,
0.55612314,
8.31641886
],
[
5.92236585,
2.62325006,
6.07537767
],
[
9.64969189,
2.33904509,
11.2944639
],
[
9.6193322,
0.72259266,
5.3160332
],
[
1.44882561,
9.77594795,
9.74983153
],
[
6.01973666,
6.49028929,
4.41762415
],
[
4.42240862,
10.66627394,
6.03630862
],
[
6.0244408,
2.70137207,
10.07606425
],
[
5.17456528,
6.41608141,
9.62983221
],
[
10.87088144,
6.12710806,
7.14973941
],
[
7.22790742,
4.77918559,
1.13292238
],
[
3.92648187,
1.0444217,
2.96630841
],
[
8.35853568,
8.04707555,
8.37169212
],
[
10.21086053,
5.98013603,
2.04934065
],
[
2.36967692,
2.15318709,
5.96691569
],
[
4.25330158,
9.73619686,
0.22110378
],
[
0.71800532,
2.67952031,
3.03172275
],
[
9.23005154,
10.41673321,
10.98013434
],
[
2.97979432,
7.51192658,
6.86903369
],
[
2.56665997,
1.21840712,
11.20597977
],
[
2.86652124,
4.11347974,
8.54496253
],
[
3.58262626,
4.17862783,
0.62959947
],
[
7.16440687,
8.0756054,
0.51878819
],
[
7.40019103,
11.1334746,
2.27398141
],
[
3.59593463,
8.49489646,
3.76132002
],
[
8.69326579,
3.81311374,
4.73712406
],
[
1.02667566,
5.26229102,
8.38827677
],
[
7.6986931,
7.33452008,
5.08353619
],
[
6.07811965,
0.26904478,
6.79244864
],
[
10.6429976,
10.05945683,
5.41455939
],
[
3.73150483,
8.57041607,
1.71126639
],
[
0.28448242,
4.75314201,
3.08433968
],
[
10.29860802,
2.29547005,
4.24212113
],
[
3.58483133,
6.06798049,
8.14531953
],
[
9.7716212,
7.88327879,
6.82142114
],
[
7.98807793,
9.98200519,
8.12852891
],
[
1.22437553,
6.44402926,
6.04273655
],
[
8.29424365,
8.69534647,
10.32538723
],
[
9.29209477,
1.1156635,
7.18504501
],
[
1.70220298,
8.67231915,
8.01922219
],
[
3.82087527,
6.1625512,
11.2877619
],
[
2.77310467,
0.13897768,
6.73672175
],
[
10.06040047,
4.3919319,
0.5091259
],
[
2.02343813,
3.69121389,
4.75006864
],
[
2.02160761,
4.16667278,
10.62518754
],
[
3.90060031,
2.29603619,
10.26095007
],
[
8.63391515,
0.7098732,
1.01941319
],
[
5.56987553,
3.6996101,
0.81630221
],
[
8.5397821,
9.52969551,
1.3789412
],
[
11.04929672,
9.85052835,
10.83897108
],
[
2.92242657,
5.23232787,
2.27403783
],
[
2.31016822,
8.48869477,
10.93258229
],
[
6.746099,
4.44239746,
5.45964364
],
[
10.1240074,
7.43754445,
3.47140349
],
[
8.48584573,
10.58889333,
4.02000007
],
[
0.91689242,
0.9326772,
10.25954169
],
[
3.17310819,
10.83307892,
10.11098318
],
[
10.05450038,
6.34257007,
9.11302023
],
[
9.86321122,
4.7917973,
6.06116917
],
[
8.42473085,
6.63311879,
1.2258648
],
[
6.10102721,
10.01449528,
1.14604517
],
[
6.16045898,
5.87081367,
2.58488106
],
[
5.56192955,
8.32226061,
3.84931018
],
[
2.31724353,
9.10287903,
5.44554674
],
[
9.39027122,
0.82559289,
9.75622615
],
[
6.51434963,
6.11646531,
11.18015156
],
[
4.52823705,
8.81521176,
6.76432065
],
[
0.33259665,
10.776492,
8.26112805
],
[
4.84375043,
4.40527154,
9.47734245
],
[
1.93776236,
1.21659383,
3.91231971
],
[
1.64209189,
2.56013313,
7.87555147
],
[
0.47043673,
6.27377205,
0.67871127
],
[
3.41516201,
11.28122135,
1.25142688
],
[
5.87759781,
1.06597538,
2.5749668
],
[
4.43364731,
1.76183086,
4.99263025
],
[
6.71358443,
7.08324095,
8.2948065
],
[
6.51334583,
0.77969733,
10.02758828
],
[
3.86011982,
6.52760294,
4.94946591
],
[
0.4317505,
1.0073854,
6.21382955
],
[
1.95757661,
7.38220571,
3.12625392
],
[
8.65390909,
4.52085369,
2.82954963
],
[
10.71436471,
3.12036425,
9.78985045
],
[
2.91574078,
2.56791664,
1.73949556
],
[
7.81138259,
3.25583713,
11.06183264
],
[
11.27716232,
2.13878519,
1.36046655
],
[
4.02178221,
10.5433014,
4.07143181
],
[
7.8093307,
2.10803203,
5.21817873
],
[
5.52245286,
8.27344089,
10.58514631
],
[
6.78008199,
2.51336451,
8.05446661
],
[
3.95485719,
3.1447621,
7.03996535
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2170"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6870797385837049770703987
|
6870797385837049770703987464857528581241678889096912043289840772866414505393995438509506417319249419219227393266541948491698277231671945869226353340324193
| 2025-04-17T18:16:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.925881
|
[
[
-0.03944358,
0.56668202,
-1.54435107
],
[
0.67330944,
-0.29432192,
-1.09447823
],
[
-0.13811321,
0.44451379,
-1.52556916
],
[
0.20352535,
-1.23951639,
1.12736542
],
[
0.60046759,
-0.2022479,
0.89347756
],
[
1.3126131,
-0.59961578,
-1.73856953
],
[
0.07483296,
0.34585067,
-1.54343645
],
[
0.68337991,
-0.2738181,
0.45065656
],
[
-0.49646205,
1.55431799,
0.77379219
],
[
0.32438782,
-0.02347749,
-0.18557247
],
[
1.60396041,
0.51521333,
1.93952196
],
[
0.89985708,
-1.5120808,
-1.45504677
],
[
0.71675735,
0.0965945,
0.07931583
],
[
1.31233456,
0.45154018,
0.51733258
],
[
-0.08126764,
-1.0296863,
0.01166861
],
[
-0.65969357,
-1.99125671,
-0.78022422
],
[
-0.17332856,
1.74250209,
-0.30200496
],
[
-0.21819796,
0.16168491,
0.49660293
],
[
0.19688033,
-1.12775764,
-1.00136215
],
[
-0.17532934,
0.57320222,
-1.56942058
],
[
-0.47286992,
0.62993854,
0.72346497
],
[
-1.16545408,
-0.06810606,
0.53760721
],
[
-0.4860665,
0.05109941,
-0.38903131
],
[
1.78563831,
1.13948412,
-0.57154059
],
[
-0.04114489,
0.65453065,
0.0465908
],
[
0.32125479,
-0.19876625,
0.20938135
],
[
-0.99421509,
0.77016565,
1.4637299
],
[
-0.58576984,
-0.16387969,
-0.62158131
],
[
-0.82336299,
-1.50658098,
0.68753398
],
[
-0.03309765,
0.22742337,
0.90871006
],
[
-0.39590779,
-1.19889815,
-0.28082094
],
[
-0.23851665,
-0.38323059,
0.19767307
],
[
-0.08995029,
1.08742711,
-0.87020357
],
[
-0.50354079,
-0.05279653,
0.03763491
],
[
0.30528447,
-0.6544128,
0.59503833
],
[
0.1594383,
0.40350015,
0.50095402
],
[
0.12751364,
0.25623609,
-0.82404369
],
[
1.1734287,
-0.22576615,
0.66359402
],
[
0.23906626,
0.51597203,
-0.03445819
],
[
-0.06482305,
-0.39149097,
0.09597938
],
[
-0.37481147,
1.01422744,
1.02630289
],
[
-0.14420714,
0.16458559,
0.29367524
],
[
0.23270897,
0.35645123,
0.17573501
],
[
0.22331814,
0.76060334,
0.64388539
],
[
-0.2809581,
0.20167468,
0.45695954
],
[
-0.11133871,
0.06248599,
0.9482811
],
[
-0.25626193,
0.34764934,
0.68361036
],
[
-0.28685457,
0.35478885,
0.58034061
],
[
-0.20223008,
-1.17369596,
-0.02442429
],
[
0.43584791,
0.07129712,
0.59725612
],
[
-0.13377783,
-0.25932057,
0.76826791
],
[
0.31651906,
-0.06920259,
0.09343352
],
[
-0.32382496,
-0.12201338,
0.21922468
],
[
0.0446784,
-0.463905,
-0.37255091
],
[
0.41301828,
0.29352586,
-0.57118402
],
[
-0.78483208,
-0.31664847,
-0.92450213
],
[
-0.65393694,
0.66464241,
0.71780047
],
[
-0.00582362,
0.59279557,
-0.84117607
],
[
0.1511026,
-0.56091768,
0.59474886
],
[
-1.1207336,
1.06009208,
1.13465665
],
[
-0.25425603,
0.06689901,
-0.39115572
],
[
0.09504402,
0.298123,
1.15000862
],
[
-0.31227767,
-0.92670488,
-0.01407818
],
[
0.08174048,
0.36814988,
-0.25116526
],
[
0.22042741,
0.39455334,
0.41077058
],
[
-0.75932149,
-0.29101774,
-0.38220302
],
[
0.53853919,
-0.00493744,
-0.25749117
],
[
0.35293371,
-0.20566442,
0.89203844
],
[
-0.48683831,
1.04417693,
-0.24254782
],
[
-0.64536558,
0.56665779,
-0.56034032
],
[
-0.07167883,
-0.71000629,
-0.29086532
],
[
-0.08208353,
0.11869055,
-0.33949317
],
[
0.32167605,
-0.0671,
0.19708386
],
[
-0.90826893,
0.15708534,
0.08495695
],
[
0.82917408,
-0.33096747,
-0.02765506
],
[
0.47555081,
-0.6609012,
-0.40384247
],
[
-0.06263794,
-1.13663335,
-0.75736765
],
[
0.3228336,
-0.36600423,
-0.50265853
],
[
-0.3989637,
0.31700848,
-1.51570785
],
[
-0.80654377,
0.30688005,
-0.08440424
],
[
-0.309688,
0.53577202,
-0.46345454
],
[
0.35160709,
0.31523879,
-0.03555591
],
[
-0.41735402,
-0.35494341,
0.03028983
],
[
-0.17110435,
-0.33160073,
0.03742727
],
[
0.32696387,
0.10595498,
0.73089967
],
[
-0.22143832,
0.18826151,
0.98003052
],
[
-0.20446355,
-0.19021403,
-0.36286862
],
[
-0.4743343,
0.48178722,
0.72381074
],
[
0.11049506,
-0.93124506,
0.23482383
],
[
0.43215876,
-0.38904837,
0.02181398
],
[
-0.19350591,
-0.12903959,
-0.8325976
],
[
0.21540109,
-0.21404641,
-0.23229262
],
[
0.29589145,
0.45865895,
0.32797126
],
[
0.16996024,
0.13024626,
0.14379906
],
[
-0.46986826,
-0.00145807,
-0.3256714
],
[
0.09517824,
-0.65097183,
-0.6225721
]
] |
[
[
0.05091749356526374,
0.0006125691183222639,
-0.000928169348306596
],
[
0.0006125691183222639,
0.03395670139215653,
0.007760790532439157
],
[
-0.000928169348306596,
0.007760790532439157,
0.03814959722697759
]
] | true
| null | null | null | null | null | 2.569023
| 0.997163
| null |
CO_7572750867757393765504396
|
7572750867757393765504396360265335835741990495977197909205561169771744695259572311539956186082974011565922665350634416597639349361377745380934666380581974
|
11945854359695281923620880735923767901085236923022241330594829436465190585636886255284420012665860653105342226536371079770121018454080087132902227464008819
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.18124282,
1.37689191,
8.37480967
],
[
0.91837149,
10.24128876,
6.37576112
],
[
2.05588608,
5.58330365,
4.01231036
],
[
2.25282132,
7.21783704,
0.86202839
],
[
11.16835738,
5.05410859,
10.17550021
],
[
9.19638646,
8.48536377,
4.84397283
],
[
7.57886021,
0.51884337,
8.45624241
],
[
5.89585685,
2.68914171,
6.31868839
],
[
9.73747778,
2.25178331,
11.30615045
],
[
9.54161171,
0.66469004,
5.30636467
],
[
1.34933924,
9.96657037,
9.60312857
],
[
5.90791614,
6.5834404,
4.55101115
],
[
4.53022153,
10.81272515,
6.0117866
],
[
5.94459987,
2.70019244,
10.22246653
],
[
5.17824841,
6.54429273,
9.66496061
],
[
10.98218952,
6.08105944,
7.11021344
],
[
7.26267011,
4.77970958,
1.34998196
],
[
4.0372765,
1.10626847,
2.97897961
],
[
8.3516609,
8.01251985,
8.34679973
],
[
10.25467066,
5.89003641,
2.16999947
],
[
2.43588001,
2.05958347,
5.86885842
],
[
4.30181212,
9.73150077,
0.18927352
],
[
0.72306329,
2.6137602,
3.08631612
],
[
9.43637797,
10.22080187,
11.27719359
],
[
2.89242025,
7.53336062,
6.67937043
],
[
2.45432294,
1.2784602,
11.32056435
],
[
2.90013375,
4.23979642,
8.44637618
],
[
3.6248456,
4.24156496,
0.52446169
],
[
7.27284813,
8.05165768,
0.47502214
],
[
7.47247493,
10.9388967,
2.30454786
],
[
3.54572341,
8.67297683,
3.7277083
],
[
8.61498585,
3.88213155,
4.82518198
],
[
0.99593575,
5.19887318,
8.45477489
],
[
7.60844427,
7.42583717,
5.18084831
],
[
6.0206948,
0.59668475,
6.88554481
],
[
10.52569041,
10.03829119,
5.32001848
],
[
3.63574225,
8.60009202,
1.73164508
],
[
0.24948782,
4.64136126,
2.99202786
],
[
10.28945306,
2.06198851,
4.07169998
],
[
3.68694344,
6.34650267,
8.11170566
],
[
9.79764087,
7.64429222,
6.63630284
],
[
7.89875326,
9.87345109,
7.94541062
],
[
1.30982369,
6.26925892,
5.89729593
],
[
8.502981,
8.58388657,
10.28629744
],
[
9.30938775,
1.02063916,
7.28939799
],
[
1.70085793,
8.77148037,
7.79146309
],
[
3.62076742,
6.2039112,
11.07141087
],
[
2.74527136,
0.04523663,
6.55857499
],
[
10.02095222,
4.46370483,
0.40148689
],
[
1.91840118,
3.65350608,
4.64067707
],
[
2.06208787,
3.98542579,
10.38709102
],
[
4.01101834,
2.18927828,
10.64580744
],
[
8.86717225,
0.52708256,
1.10478532
],
[
5.53833859,
3.77704011,
0.87635223
],
[
8.58604825,
9.28624736,
1.53306354
],
[
0.04118609,
9.99845717,
11.21612005
],
[
3.03330832,
5.16220282,
2.15251332
],
[
2.40650487,
8.63344667,
10.83267457
],
[
6.68335028,
4.45403642,
5.3109596
],
[
10.26299867,
7.26980229,
3.58688039
],
[
8.35000056,
10.51296641,
4.16641582
],
[
1.16381784,
0.75506202,
9.7338061
],
[
3.2338791,
10.9780267,
10.26429421
],
[
9.9948197,
6.24145473,
8.98392656
],
[
9.92007333,
4.70714573,
6.07489401
],
[
8.51973956,
6.66205469,
1.37329297
],
[
6.13370481,
9.78176398,
1.213387
],
[
6.16286231,
5.76664536,
2.74378243
],
[
5.47893753,
8.24737884,
3.74364376
],
[
2.11693094,
8.91576084,
5.26334875
],
[
9.46626793,
0.67167074,
9.93321527
],
[
6.58155517,
6.13623991,
11.20052946
],
[
4.42517733,
8.89323894,
6.4239431
],
[
0.05549985,
10.56898459,
8.16501675
],
[
4.69815482,
4.41721447,
9.61304872
],
[
1.99874175,
1.29878848,
3.97376326
],
[
1.6430293,
2.75532691,
7.72064977
],
[
0.33889373,
6.47231631,
0.52635101
],
[
3.47158419,
11.30391195,
1.49401636
],
[
6.05012138,
0.90425929,
2.7098101
],
[
4.4551994,
1.63766748,
5.14486838
],
[
6.7355777,
6.96971522,
8.39649183
],
[
6.59735479,
0.77888387,
10.1271356
],
[
3.76729556,
6.62270093,
4.88049976
],
[
0.32016133,
0.96107926,
6.1664045
],
[
1.89001295,
7.32101107,
2.89503749
],
[
8.74157251,
4.5221797,
2.95165035
],
[
10.69498132,
2.98007892,
9.57285
],
[
2.80826276,
2.57087388,
1.69738373
],
[
7.77628704,
3.12978942,
11.26554998
],
[
0.08028958,
2.00248639,
1.2570563
],
[
4.02804665,
10.64065612,
4.06461165
],
[
7.83820032,
2.04359884,
5.23343193
],
[
5.42367254,
8.39698534,
10.48214879
],
[
6.77071256,
2.62464155,
8.26101305
],
[
4.09567694,
3.45325083,
6.97840748
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2587"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6870694221368748952713905
|
6870694221368748952713905734034149997999378024035072837353729790963945305846424359006612277869794543758973820565024523104662421885499918831653637423245796
| 2025-04-16T18:34:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.118804
|
[
[
0.06631846,
0.27525541,
-0.50589034
],
[
0.96323337,
0.01843915,
0.02920863
],
[
-1.8334638,
-1.30001914,
-0.59499681
],
[
0.6656377,
0.87665533,
-0.16120444
],
[
0.24389471,
0.77204854,
-0.10089887
],
[
0.91740963,
0.84477143,
0.09329391
],
[
-0.55629996,
0.91803123,
0.62323794
],
[
-0.79387115,
-0.10136696,
0.56855059
],
[
-0.05474297,
-0.10280426,
-0.7284659
],
[
0.60311889,
1.00105777,
0.55955862
],
[
0.36784118,
-1.60746823,
0.0770678
],
[
0.28339067,
0.1412312,
1.17529587
],
[
0.34150057,
0.93339237,
-0.03914061
],
[
-0.03473074,
-0.35927807,
-0.40175552
],
[
-0.27114894,
0.56916429,
0.16783897
],
[
-0.02804749,
0.53247238,
-1.05782281
],
[
-0.21980792,
-0.17037806,
0.61249613
],
[
-0.15055297,
0.98375881,
-0.61255339
],
[
1.56728803,
0.87073025,
0.02168743
],
[
0.34473348,
-0.92932223,
0.4491391
],
[
1.13108057,
-0.32422439,
0.85116346
],
[
-1.87078303,
0.4170938,
-0.79111284
],
[
1.05631167,
0.86080023,
-0.15691263
],
[
0.68222614,
-1.63570559,
-0.25215065
],
[
-0.13270223,
-0.73432647,
0.36890629
],
[
1.41928313,
0.3530937,
1.16286495
],
[
0.47384215,
0.25039923,
-0.00140779
],
[
-0.82964302,
-0.72422065,
0.09159092
],
[
0.0110769,
-0.12557889,
-1.83294786
],
[
-0.83231028,
1.10861195,
0.17228486
],
[
0.52999109,
-0.25585564,
-0.75145768
],
[
0.61980106,
0.06394255,
-0.56801513
],
[
1.18835913,
0.13562435,
-1.15856044
],
[
0.10902568,
-0.23645879,
0.28095385
],
[
-0.20003391,
-0.45774563,
-0.15038595
],
[
-0.97010469,
-0.24396929,
-0.38425244
],
[
-0.66593273,
-0.87264246,
0.39438906
],
[
-0.64536482,
-0.83353282,
-0.5536135
],
[
-1.32491929,
-0.51024421,
0.12524635
],
[
-0.26309687,
0.25236294,
0.61162351
],
[
-0.24443282,
0.01028449,
0.35086374
],
[
-0.00323514,
-0.63514559,
0.14844083
],
[
0.11767998,
0.30662114,
0.53700982
],
[
0.00249962,
0.63291971,
-0.07653218
],
[
0.68136293,
-0.30811254,
-1.14075191
],
[
-0.13011177,
0.39719247,
-0.05700153
],
[
-0.37319891,
-0.23079028,
0.15292072
],
[
-0.03838202,
-0.84205953,
-0.08224711
],
[
-0.74022103,
-0.55444108,
0.64650782
],
[
-0.17941832,
-0.74746192,
0.42604096
],
[
0.06045026,
-0.07464631,
0.46085938
],
[
0.15830643,
0.61440816,
0.34773463
],
[
0.97309161,
-0.03444437,
0.20920912
],
[
1.29128147,
-0.12145637,
-0.11244232
],
[
0.56859245,
-0.25695221,
0.10219614
],
[
-1.45180807,
0.2193759,
0.64162114
],
[
-0.45774098,
0.77327286,
0.19570011
],
[
0.35178299,
0.17875322,
-0.3753051
],
[
-0.57695867,
-0.10101463,
0.4123405
],
[
-0.04887087,
0.28185239,
-0.42804867
],
[
0.80315251,
0.16877205,
0.54722702
],
[
-0.9334868,
0.26135737,
-0.42008439
],
[
-0.16211677,
-0.27332761,
0.21037611
],
[
-0.55098853,
-0.61670357,
-0.02737713
],
[
-0.28058968,
-0.23840235,
-0.4670543
],
[
0.20718453,
-0.42376265,
0.66237441
],
[
0.47864746,
-0.13529768,
0.5106614
],
[
0.61707171,
-0.38216542,
-1.78436302
],
[
-0.58410254,
0.29953737,
-0.36209574
],
[
-0.48316581,
1.37307432,
-0.91447138
],
[
0.25678558,
-0.28246382,
0.02909024
],
[
0.2439394,
-0.17208602,
0.01099785
],
[
0.35389298,
-0.09947681,
0.28313469
],
[
-0.10676163,
0.50528187,
-0.21050697
],
[
-0.53596025,
0.00713881,
-0.16807074
],
[
0.15684676,
-0.70449745,
0.02995848
],
[
-0.17495795,
0.42345933,
-0.10350263
],
[
0.131467,
0.12577799,
0.55138759
],
[
-0.09950793,
0.05883052,
-0.77085222
],
[
0.16591753,
0.34709896,
0.40441516
],
[
0.05127617,
-0.45390022,
-0.46826544
],
[
-1.33170047,
-0.66934735,
0.20243413
],
[
0.23380079,
-0.21198637,
-0.73229708
],
[
0.82343649,
0.21605216,
0.47125089
],
[
-0.49085851,
-0.87402962,
0.50316394
],
[
0.4664506,
0.58655297,
-0.06112083
],
[
0.20655344,
-0.45715889,
-0.09851878
],
[
0.23759435,
-0.04490579,
0.50896294
],
[
0.07783503,
-0.04133746,
-0.62859118
],
[
-1.01960877,
1.27511771,
0.43425576
],
[
0.12946766,
0.02542294,
0.81706239
],
[
-0.28245776,
0.15310584,
-0.11798714
],
[
0.47862103,
0.12309156,
0.26108296
],
[
-0.08190136,
-0.38212806,
0.17731331
],
[
-0.40713049,
-0.33891556,
-0.13569969
],
[
-0.47756657,
0.69087367,
0.80604836
]
] |
[
[
0.034925423154695434,
-0.004965485587991923,
-0.0018774334807719598
],
[
-0.004965485587991923,
0.025048980373937064,
0.004642205867594195
],
[
-0.0018774334807719598,
0.004642205867594195,
0.0312796069230971
]
] | true
| null | null | null | null | null | 2.325008
| 0.94323
| null |
CO_2449707200947291539604508
|
2449707200947291539604508175445881626918834456885062645907152417644522527321635914633152868866885905790184367274573639440239661961184292133010673336392590
|
6891420136400699095285529476036819431418892297921144159163973229362807050478133711767095870599380783929949938744884166181895854044971247731291512264345825
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2412226,
1.46220966,
8.48509741
],
[
0.92389612,
10.37122704,
6.44636428
],
[
2.0080049,
5.76897959,
4.14068856
],
[
2.32683535,
7.01605127,
1.04434285
],
[
11.2830973,
5.06261108,
10.22839041
],
[
9.09609807,
8.41987795,
4.81337976
],
[
7.50813209,
0.38931261,
8.11386303
],
[
5.90156128,
2.60050972,
6.15746084
],
[
9.72284657,
2.46507842,
0.04394121
],
[
9.57713133,
0.69552364,
5.3330128
],
[
1.45016001,
10.04219331,
9.81244996
],
[
5.86888357,
6.3882132,
4.41800879
],
[
4.41119134,
10.60553599,
6.12821315
],
[
6.1539651,
2.64331073,
10.09114774
],
[
5.28874541,
6.38197855,
9.53197706
],
[
10.89475031,
5.96291012,
7.1774115
],
[
7.26881107,
4.90015064,
1.18091832
],
[
3.92922068,
0.9484578,
3.01224873
],
[
8.46000903,
7.93573178,
8.38577498
],
[
10.23621686,
6.11103449,
2.00812443
],
[
2.33379849,
2.19237397,
5.77910844
],
[
4.32252752,
9.5358376,
0.28874098
],
[
0.51689061,
2.83898216,
3.1190021
],
[
9.3258906,
10.57138985,
11.10084448
],
[
2.80794746,
7.61174774,
6.96397964
],
[
2.78264823,
1.15612994,
11.19672703
],
[
2.87909285,
4.0851272,
8.49579194
],
[
3.72780709,
4.26204732,
0.52029185
],
[
7.21726625,
8.14208619,
0.49336457
],
[
7.4571184,
10.91179075,
2.32005507
],
[
3.48396241,
8.55055389,
3.81665977
],
[
8.59207681,
3.90715298,
4.80977198
],
[
0.92225651,
5.11809506,
8.45676572
],
[
7.62478455,
7.20662917,
4.81431819
],
[
5.9656044,
0.46131145,
6.74760334
],
[
10.59338504,
10.20214142,
5.400028
],
[
3.91203896,
8.35952815,
1.84506035
],
[
0.27999728,
4.96908767,
3.10582425
],
[
10.31869328,
2.39120895,
4.2775892
],
[
3.70331328,
6.02342228,
7.96330995
],
[
9.7374498,
7.6684287,
6.64084328
],
[
8.01243137,
9.83514656,
7.77349816
],
[
1.1780124,
6.355873,
5.95234237
],
[
8.42391387,
8.7334968,
10.2885305
],
[
9.26302643,
1.10776216,
7.34909181
],
[
1.69315044,
8.67164165,
8.17507954
],
[
3.77473001,
6.22431142,
11.08759094
],
[
2.73251701,
0.20202346,
6.61074462
],
[
9.98680767,
4.59768595,
0.37737319
],
[
1.93932516,
3.85779851,
4.71572594
],
[
2.15878332,
3.98967902,
10.42084311
],
[
4.21733706,
1.99994415,
10.21720655
],
[
8.59498726,
0.72185658,
1.07549889
],
[
5.58774631,
3.74621229,
0.77494799
],
[
8.55172344,
9.47489901,
1.37456256
],
[
11.19582509,
9.98504049,
10.96999926
],
[
2.95082035,
5.18293499,
2.09077679
],
[
2.27982451,
8.64222345,
11.17185754
],
[
6.67592852,
4.39784117,
5.26499255
],
[
10.13299377,
7.40573538,
3.55599966
],
[
8.27970761,
10.46882252,
4.13619628
],
[
1.23342864,
0.84824066,
10.02296129
],
[
3.3733801,
10.7612405,
10.18115592
],
[
10.1788669,
6.52114759,
9.04742926
],
[
9.75524682,
4.6637335,
6.26201639
],
[
8.45853403,
6.74004788,
1.23591842
],
[
6.11560392,
9.76981051,
1.19319604
],
[
6.04480431,
5.73749692,
2.68334392
],
[
5.39993566,
8.3146962,
4.24800513
],
[
2.16042169,
8.86674399,
5.50433929
],
[
9.68224418,
0.88927766,
9.96559093
],
[
6.61856847,
6.15174508,
11.07908539
],
[
4.35256545,
8.88106636,
6.9942846
],
[
0.17799767,
10.70300627,
8.24821021
],
[
5.00994713,
4.36576165,
9.54697682
],
[
1.84154014,
1.4967146,
3.83482105
],
[
1.6331011,
2.57577052,
7.80253637
],
[
0.44209925,
6.39263377,
0.45626267
],
[
3.37171556,
11.12827287,
1.42329005
],
[
5.83312558,
0.72246746,
2.56080282
],
[
4.35749346,
1.81821509,
4.91541744
],
[
6.92054293,
6.88861863,
8.31019282
],
[
6.81804165,
0.68673213,
9.95915563
],
[
3.69540401,
6.56841549,
4.82546137
],
[
0.33875109,
1.12800444,
6.16907193
],
[
1.75465257,
7.42606388,
2.99735524
],
[
8.68037854,
4.69225904,
2.91780332
],
[
10.64693836,
3.17446694,
9.59152223
],
[
3.13719883,
2.41051689,
1.56967521
],
[
7.86543146,
3.11784535,
11.16080431
],
[
11.25942488,
2.25739846,
1.30708613
],
[
3.92163498,
10.51728671,
4.17754076
],
[
7.81282349,
2.02459884,
5.14616527
],
[
5.48569028,
8.3499438,
10.43955421
],
[
6.75667207,
2.60464048,
8.05850061
],
[
4.02477525,
3.15877676,
6.90813832
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3364"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1235730720385419683667206
|
12357307203854196836672069663559660988430643913574282228009920511235374594177575604955713077972891998272349215003631344752341851836960204914494650074222185
| 2025-04-16T20:27:55
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.952881
|
[
[
-0.10576321,
0.13685604,
0.02647571
],
[
0.84854805,
-0.17347343,
0.40204059
],
[
-0.00236126,
1.12101063,
0.75623935
],
[
-0.60251315,
-0.04996402,
0.57105574
],
[
1.35349141,
0.48921991,
0.75904966
],
[
-0.71366687,
-0.91014824,
-0.17489126
],
[
0.83076541,
-0.5976931,
1.03962245
],
[
-0.07340349,
0.23504617,
0.07472591
],
[
0.80807492,
-1.0723021,
-0.33166569
],
[
0.48518348,
0.34437015,
0.3004016
],
[
0.21336121,
0.55546458,
1.99794407
],
[
1.31143184,
0.65123941,
-0.95376454
],
[
0.2667992,
-1.21337237,
-0.77595258
],
[
-0.90631966,
1.0650197,
0.4561142
],
[
-0.58702524,
-0.59942382,
-0.66401395
],
[
0.62166615,
-1.128662,
-1.34383277
],
[
-0.32343293,
-0.39783774,
0.88981613
],
[
-0.22122204,
-0.1359632,
-0.58174669
],
[
0.06711381,
0.70178297,
-0.36271979
],
[
-0.69573052,
-0.9138167,
-1.38010953
],
[
0.23491413,
-0.04500044,
-0.23211851
],
[
-0.20998493,
0.9777956,
-1.34965981
],
[
-0.05582858,
-0.0569928,
2.21760058
],
[
0.66714771,
0.1175204,
-1.53975398
],
[
0.6267822,
-0.41555112,
-0.59107741
],
[
0.06039095,
0.53621984,
-0.70426994
],
[
-1.05641004,
0.34027678,
-1.72132627
],
[
0.53632242,
-0.74594498,
-0.98169183
],
[
0.82103534,
-0.81045866,
0.07408032
],
[
-0.67924332,
0.60711557,
-0.32366906
],
[
-0.8333987,
-0.09597184,
-0.69157148
],
[
0.95428331,
0.25085731,
0.09754455
],
[
0.27446538,
0.31885188,
0.52640362
],
[
-0.48842379,
0.06151241,
0.31970195
],
[
0.42302146,
0.74438011,
-0.33596129
],
[
-0.48653666,
0.26758406,
-0.0068467
],
[
-0.05544656,
-0.03131973,
1.12124653
],
[
1.07410242,
0.30381001,
-0.34061947
],
[
0.64763695,
-0.3771185,
-0.43183598
],
[
0.6753121,
0.3580596,
0.52726123
],
[
-0.5909872,
1.06437913,
0.08816025
],
[
0.58272196,
-0.12567877,
0.26111042
],
[
-1.06674212,
-0.25739421,
0.06221604
],
[
-0.48241495,
-0.38750073,
1.31149518
],
[
0.26905256,
-0.31138136,
-0.11140583
],
[
-0.40111838,
-0.20240041,
-0.32559591
],
[
-0.49111676,
0.07138921,
0.71748129
],
[
0.05201137,
0.4166295,
0.42857313
],
[
-0.70848682,
-1.13269026,
-0.43128701
],
[
-0.0256117,
-0.51926057,
0.83283843
],
[
-0.87002091,
-0.93426216,
1.05468592
],
[
-0.13573198,
-0.18961094,
0.31832356
],
[
-0.76768429,
0.77865315,
0.08727131
],
[
0.5805857,
0.21816654,
0.46825052
],
[
-0.71729129,
-0.89750817,
-0.0936566
],
[
0.03545454,
0.51591551,
-0.261456
],
[
-0.47284443,
0.48415946,
0.32778732
],
[
0.18058615,
0.15587883,
0.00576396
],
[
-0.7522798,
-0.61896611,
0.68930474
],
[
0.07081026,
0.82157587,
0.51670319
],
[
-0.42215216,
0.34189483,
0.25951129
],
[
0.30471743,
0.41339937,
0.24123376
],
[
-0.08304182,
-0.88548268,
0.47451214
],
[
-1.42533278,
1.07617738,
-0.52632074
],
[
-0.09541867,
-0.11875612,
-0.3072337
],
[
-0.03874575,
1.43602769,
-0.83680187
],
[
-0.06000197,
-0.49900029,
-0.35684742
],
[
-0.46396369,
-0.08980055,
0.31548394
],
[
0.20673376,
-0.22768809,
0.52253572
],
[
-0.36270406,
0.54831246,
0.33646688
],
[
0.14437138,
0.07854343,
0.39215369
],
[
1.16069898,
0.26410429,
0.51630238
],
[
0.04027324,
0.6263863,
-0.24184882
],
[
-0.29596662,
-0.13499687,
-0.27152303
],
[
1.04503488,
-1.20169136,
-0.57050446
],
[
-0.11552023,
-0.42974726,
0.03688252
],
[
-0.35045035,
0.38958012,
0.25539078
],
[
0.79153633,
-0.23826968,
0.21000134
],
[
0.44146642,
-0.39711112,
-0.54354368
],
[
1.5900346,
-0.79848232,
-0.35865159
],
[
0.51437209,
-0.17865043,
0.63406727
],
[
-0.25161877,
-0.79925101,
0.21184814
],
[
-0.079533,
0.10753859,
-0.41569287
],
[
0.50700757,
-0.29589123,
-0.09340323
],
[
-0.86599857,
-0.29568845,
0.13073282
],
[
-0.26415377,
0.6107748,
-0.94761866
],
[
-0.03743908,
-0.30975925,
-0.14557659
],
[
0.08640774,
-0.03616737,
0.25119761
],
[
0.52009614,
0.92026145,
-0.26236554
],
[
0.0763574,
0.29708357,
0.17354365
],
[
-0.67101543,
0.07488183,
-1.44901876
],
[
0.06018928,
0.2306852,
0.35603163
],
[
-0.91300113,
-0.25961334,
-0.71551512
],
[
-0.85910853,
0.59469083,
0.66555899
],
[
-0.50018606,
0.03482751,
-0.01491943
],
[
0.65829397,
-0.14080658,
-0.18632478
]
] |
[
[
0.025749984105622525,
-0.0037561412717376235,
0.0018121238147578893
],
[
-0.0037561412717376235,
0.016108031514723748,
0.006925380944867175
],
[
0.0018121238147578893,
0.006925380944867175,
0.026784555555786575
]
] | true
| null | null | null | null | null | 2.219035
| 0.981078
| null |
CO_1161987067425514823971389
|
11619870674255148239713890139357526249328824523105873039609400258016183893177303842122219158773232431081232838651201409110273757005322008296325105366684958
|
3882289316784929212648092143326580278390484628588567536514141911859925663418513019065998194619378230246179194422290267411435375277646733599175385752916616
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.17147921,
1.6002241,
8.89906641
],
[
1.03975902,
10.43929227,
6.26352413
],
[
1.90290145,
5.59069585,
4.06397345
],
[
2.24281438,
6.97693872,
0.90148332
],
[
10.78690205,
5.29730216,
10.31054869
],
[
9.15569219,
8.63858009,
4.97529785
],
[
7.49339257,
0.21958562,
7.76858918
],
[
5.81430051,
2.50922549,
6.10789824
],
[
9.64248459,
2.56716334,
0.26830235
],
[
9.68764555,
0.70522377,
5.30671022
],
[
1.40198324,
9.92284748,
9.59524377
],
[
5.89977722,
6.35598414,
4.60735538
],
[
4.44672841,
10.19565877,
6.00852097
],
[
6.24707305,
2.84400455,
9.88095783
],
[
5.22736575,
6.61741897,
9.50610535
],
[
10.92416137,
5.95429876,
7.23093626
],
[
7.27845455,
5.06786029,
1.17799541
],
[
3.90927682,
0.95564164,
3.04124513
],
[
8.35480871,
7.89040021,
8.16426322
],
[
10.10979607,
6.17022935,
2.34325527
],
[
2.42153001,
2.1237988,
5.86491245
],
[
4.20348668,
9.47814209,
0.32013029
],
[
0.4798935,
2.81406632,
3.26358881
],
[
9.24001362,
10.62488097,
10.91767826
],
[
2.68984516,
7.55215102,
6.96661727
],
[
3.16664558,
1.08901991,
11.08149734
],
[
3.11539772,
4.15165421,
8.65901905
],
[
3.68448583,
4.13110138,
0.78125764
],
[
7.24003763,
8.28315915,
0.31914575
],
[
7.50453563,
11.03617642,
2.33588789
],
[
3.540527,
8.42002002,
3.71002819
],
[
8.56013813,
3.90934955,
4.8887147
],
[
0.85373493,
5.21529264,
8.70929745
],
[
7.67524637,
7.27364301,
4.90347201
],
[
5.73258726,
0.24132873,
6.63337687
],
[
10.63272691,
10.07301581,
5.42088887
],
[
3.8835857,
8.04230275,
1.64489358
],
[
11.28779351,
4.86999772,
3.39107617
],
[
10.00539527,
2.44177251,
4.24763567
],
[
3.47827146,
6.10211303,
8.12865954
],
[
9.87147442,
7.56093573,
6.67566748
],
[
7.89617001,
9.58099889,
7.10072687
],
[
1.29922784,
6.31671195,
6.02619666
],
[
8.42058434,
8.74037962,
9.95554366
],
[
9.3338393,
0.85894618,
7.24394157
],
[
1.46470941,
8.75506419,
7.93905134
],
[
3.48407649,
5.93328335,
10.97992236
],
[
2.87134616,
0.07824596,
6.27896472
],
[
9.6218664,
4.79336701,
0.63042291
],
[
1.87424527,
3.74224003,
4.73886394
],
[
2.93943143,
3.2742813,
10.38677515
],
[
4.9873193,
1.50227435,
10.33018348
],
[
8.86508252,
0.7447775,
1.19711539
],
[
5.58913146,
3.90222757,
0.69553588
],
[
8.606903,
9.61809502,
1.20373943
],
[
11.00307974,
9.72440382,
10.53099796
],
[
2.66141308,
5.03446417,
2.18043523
],
[
2.28815468,
8.53057129,
10.98367097
],
[
6.58628695,
4.43694794,
5.30656724
],
[
10.11272136,
7.62882591,
3.60159895
],
[
8.53539575,
10.58663002,
4.05904703
],
[
1.3081894,
0.77157393,
10.25846232
],
[
3.38213183,
10.65549432,
10.03288983
],
[
9.7806513,
6.2224161,
8.95772788
],
[
9.77458104,
4.66423789,
6.3000659
],
[
8.27194301,
6.83239347,
1.47620019
],
[
6.11092153,
9.77460755,
1.31593156
],
[
6.0990536,
5.85773133,
2.74551869
],
[
5.28228552,
8.46423642,
4.62728146
],
[
2.39068734,
8.92186849,
5.37867372
],
[
9.95099496,
1.08602664,
10.1768695
],
[
6.51298997,
6.22339225,
10.99942573
],
[
4.29023003,
8.70799274,
7.31490693
],
[
0.56346333,
11.09993766,
8.08671244
],
[
5.06741764,
4.51248025,
9.38574314
],
[
1.98507275,
1.51921804,
3.70452532
],
[
1.66312147,
2.5702579,
7.80253115
],
[
0.19505341,
6.48409927,
0.5915545
],
[
3.4166327,
11.08156804,
1.32390394
],
[
5.89449164,
0.92234805,
2.76466608
],
[
4.31814888,
2.05771908,
4.78788918
],
[
6.64463709,
7.0286537,
8.15094499
],
[
7.65888049,
11.23037274,
9.67773241
],
[
3.69278733,
6.48779769,
4.7915595
],
[
0.49051972,
1.04444674,
5.71196249
],
[
1.81390114,
7.32866577,
3.02529958
],
[
8.59835962,
4.77223117,
3.07497569
],
[
10.75581908,
3.3410732,
9.96473748
],
[
3.26081466,
2.22294722,
1.48768167
],
[
7.79400884,
3.18602546,
11.08990613
],
[
11.25873152,
2.43996058,
1.52137099
],
[
3.87286115,
10.43158319,
3.9044357
],
[
7.84366615,
2.08055515,
5.51974567
],
[
5.52889994,
8.42745028,
10.40297211
],
[
6.7792487,
2.27315979,
8.0127793
],
[
4.00999857,
3.17006949,
7.07616315
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5604"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1235936635382986095009864
|
12359366353829860950098641207200176516749992060916225958672628560756379866571916743132799642419487808500535704000294953043897247671085887798983829726977680
| 2025-04-16T20:33:59
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.401738
|
[
[
0.33880095,
-0.19130779,
-0.26817207
],
[
0.76212346,
0.10312034,
0.65189259
],
[
0.06172309,
-0.89158968,
0.98208967
],
[
0.16464632,
0.45802025,
-0.06172233
],
[
0.16527661,
0.7299601,
-0.06255249
],
[
-0.43010373,
-0.99190243,
-0.25000533
],
[
-0.97778424,
0.13623064,
-0.22588581
],
[
-0.72570817,
-0.62325037,
-0.0894499
],
[
0.89260385,
-0.14234019,
-0.6226917
],
[
0.27216192,
-0.31583284,
-1.00960789
],
[
0.21146086,
0.23818614,
0.25546282
],
[
0.46006823,
0.22858442,
0.41773916
],
[
0.87624266,
-0.03126741,
-0.21493902
],
[
0.66660344,
-0.03040873,
-0.28688458
],
[
0.04157219,
0.68310729,
-0.39483895
],
[
1.1061944,
1.83784785,
0.50794624
],
[
1.33639526,
-0.07126576,
0.88379075
],
[
0.04442667,
-0.49731432,
1.01307966
],
[
0.42767369,
0.09894614,
0.33180882
],
[
-1.15046399,
1.28395304,
0.56219758
],
[
-0.03451785,
0.33177633,
0.0148098
],
[
-0.83201661,
-0.21742643,
-1.05550418
],
[
-0.25311395,
-0.47299413,
0.23936102
],
[
0.70140018,
-0.04806324,
-0.02079167
],
[
0.46880492,
-0.28553356,
0.78484823
],
[
0.59551304,
-1.79021102,
0.20790748
],
[
-0.98489473,
1.54328756,
-0.45265993
],
[
0.26844226,
1.79154334,
0.51368211
],
[
0.31885142,
-0.31376349,
-0.54253291
],
[
1.0121666,
-0.25891903,
0.11284176
],
[
1.4379906,
-0.27910911,
-0.28549878
],
[
0.77868952,
0.67637906,
-0.1357246
],
[
0.01444911,
-0.19487793,
-0.25939122
],
[
0.57931668,
0.57772868,
0.06373173
],
[
-0.13105177,
-1.30745011,
-0.15924897
],
[
0.2249592,
0.05887757,
0.09711023
],
[
-0.92675928,
-0.69222905,
0.68450376
],
[
0.21457553,
-0.73150387,
0.29092631
],
[
0.92866651,
0.06857061,
-0.58363711
],
[
0.31323973,
-0.81754354,
0.00913084
],
[
-0.3698392,
-1.1044621,
0.69297095
],
[
0.21348289,
-0.31141663,
-0.82982718
],
[
-0.81605156,
0.26202957,
0.12507498
],
[
-0.26016354,
-0.66411826,
-0.96333047
],
[
0.32710248,
0.41641409,
0.51409076
],
[
-0.33189912,
0.02978218,
-0.58921376
],
[
0.35989236,
-0.86082999,
-0.29747956
],
[
-0.38887036,
0.16640863,
0.35377104
],
[
0.20070616,
-0.02881795,
-0.34226873
],
[
-0.22512493,
-0.22410443,
-0.13714336
],
[
-0.22535145,
-0.32241926,
-0.09157432
],
[
0.08523444,
0.16454268,
0.02155824
],
[
-0.91115038,
0.25005797,
0.91798711
],
[
-0.76309005,
-0.31270193,
-0.54701355
],
[
-0.15591852,
0.35746572,
0.73097171
],
[
0.78555665,
-0.19256765,
-0.25119298
],
[
0.41102928,
0.11104692,
-0.07179082
],
[
0.30921807,
-0.49204997,
0.64998267
],
[
-0.87330891,
0.54310705,
0.30667716
],
[
0.32374119,
-0.14971016,
-0.06361487
],
[
0.23219941,
-0.15991423,
0.07576584
],
[
0.18381784,
0.80217059,
0.31331129
],
[
0.13226275,
0.97606009,
0.33832544
],
[
-1.05922169,
0.66886035,
0.34510726
],
[
-0.30503012,
-0.11587223,
-0.77974352
],
[
-0.02989253,
-0.66945787,
0.29637666
],
[
0.1903389,
0.76564068,
0.96558363
],
[
-0.270628,
0.10496977,
-0.47407209
],
[
-0.45678251,
0.25033958,
-0.3731659
],
[
-1.09798928,
0.65069681,
0.33301522
],
[
-0.11655256,
0.00533774,
0.18926672
],
[
-0.8182849,
-0.03702834,
-0.38464654
],
[
-0.05575947,
0.29444193,
-0.06255775
],
[
-0.32902064,
0.23031191,
-0.66221438
],
[
-0.09223707,
0.84201449,
0.39546064
],
[
-0.06797133,
-0.58624141,
-0.67361867
],
[
0.56032235,
0.17925556,
0.27030517
],
[
0.25865506,
-0.25564777,
-0.58176962
],
[
-0.14093134,
0.65469046,
-0.20367272
],
[
-1.2209882,
0.5824202,
-0.29193331
],
[
-0.25388901,
0.30120686,
-0.34492431
],
[
-0.38584731,
-0.45686386,
0.437491
],
[
-0.81432344,
0.41589411,
0.53886518
],
[
-0.67862005,
0.08154729,
-0.64360241
],
[
-1.1249224,
-1.07985576,
-0.27171679
],
[
0.66831456,
0.25283727,
-0.30404633
],
[
0.4000282,
0.20809707,
-0.15622916
],
[
-0.38139176,
-1.09788535,
-0.07728357
],
[
0.10413778,
-0.88862419,
0.2196686
],
[
-1.00754334,
-0.16243359,
-0.07779438
],
[
0.19396066,
0.87230383,
0.47276624
],
[
-0.14276838,
0.97955011,
-0.19996983
],
[
-0.2003204,
-0.69014683,
0.28933013
],
[
-0.04882455,
-0.78525759,
-0.43420675
],
[
0.02098333,
-0.04283237,
0.59041546
],
[
1.14794153,
-0.33466583,
-0.78147124
]
] |
[
[
0.024016422010194396,
-0.005328748971344371,
0.00480988043387632
],
[
-0.005328748971344371,
0.021612310309902134,
0.005942770307836464
],
[
0.00480988043387632,
0.005942770307836464,
0.018961050408307145
]
] | true
| null | null | null | null | null | 2.204396
| 0.910794
| null |
CO_7058683020663999705927461
|
7058683020663999705927461052766812021537410268498298517722671386253571657319797114318001394985475863737139810742069787844221206624733077580538952173176361
|
1622554550393957489211091047771833468972142801415856751599324190273381073409498148554689734916227725324268422862517667724300367376900392433667413445954682
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.00209551,
1.55436185,
8.82526968
],
[
1.06292456,
10.37791284,
6.33014098
],
[
1.97467868,
5.71289503,
4.08460966
],
[
2.2115958,
7.06257845,
1.02850935
],
[
10.91773434,
5.27650655,
10.27608408
],
[
9.1476797,
8.65011822,
4.87358148
],
[
7.64297289,
0.30873967,
7.80509016
],
[
5.88664117,
2.58326932,
6.24826424
],
[
9.66178528,
2.47028458,
0.33000411
],
[
9.83604635,
0.80160449,
5.4491808
],
[
1.34805367,
9.8912727,
9.6953425
],
[
5.92336342,
6.48160043,
4.61219707
],
[
4.53415334,
10.32714693,
5.97934477
],
[
6.17034922,
2.80673191,
10.07470255
],
[
5.217749,
6.43134356,
9.58625603
],
[
10.87557006,
5.82841532,
7.06299289
],
[
7.24105808,
5.01678588,
1.25040223
],
[
4.04842172,
1.05733399,
2.93708531
],
[
8.31322688,
7.8802504,
8.10931761
],
[
10.14310461,
5.98951814,
2.13728278
],
[
2.49581255,
2.11740101,
5.87302169
],
[
4.2493691,
9.59536624,
0.26358008
],
[
0.5532877,
2.87054278,
3.34624423
],
[
9.11834092,
10.57392246,
10.80841516
],
[
2.82060665,
7.53921165,
6.90604881
],
[
2.95355508,
1.24074356,
11.08001374
],
[
2.86327498,
4.07918451,
8.61838177
],
[
3.68255346,
4.15527842,
0.68488666
],
[
7.2445477,
8.13990276,
0.29726035
],
[
7.48428814,
10.92303,
2.22122365
],
[
3.42958736,
8.57927884,
3.7040182
],
[
8.51660648,
3.79918949,
4.84252378
],
[
0.97816195,
5.29751652,
8.73514888
],
[
7.60537804,
7.30428593,
5.21263711
],
[
5.87053633,
0.45090696,
6.67813143
],
[
10.59596557,
10.20119597,
5.38527975
],
[
3.86477105,
8.29224953,
1.72870733
],
[
0.14331112,
4.93600391,
3.24734008
],
[
10.09158223,
2.44286786,
4.30370517
],
[
3.55325938,
6.1970055,
8.26699222
],
[
9.96973041,
7.72331992,
6.61193638
],
[
7.96394882,
9.69633962,
7.39439812
],
[
1.30837838,
6.29405376,
6.01875677
],
[
8.34493988,
8.64587122,
10.01728994
],
[
9.52375237,
0.96282151,
7.369548
],
[
1.62830836,
8.75278502,
7.9726208
],
[
3.50729188,
6.09455124,
11.1588571
],
[
2.90124847,
0.06790718,
6.38507786
],
[
9.67753913,
4.65868425,
0.60711224
],
[
1.87304071,
3.84611412,
4.90879486
],
[
2.66269536,
3.27707959,
10.45682815
],
[
4.83445182,
1.49800629,
10.50312704
],
[
8.79511279,
0.6806118,
1.03916683
],
[
5.6080977,
3.89746077,
0.95372955
],
[
8.57743711,
9.47354648,
1.07432039
],
[
10.84767954,
9.79006865,
10.45649755
],
[
2.64494037,
5.11879931,
2.15950796
],
[
2.09866487,
8.59111256,
11.08205861
],
[
6.62308046,
4.32464966,
5.35996115
],
[
9.93400358,
7.54335589,
3.5214852
],
[
8.35466335,
10.47746425,
4.01917471
],
[
1.207572,
0.70295039,
10.20543379
],
[
3.28756951,
10.58822251,
10.07598551
],
[
9.85712917,
6.11174021,
8.80524096
],
[
9.72980088,
4.5119234,
6.28564225
],
[
8.3818758,
6.8565236,
1.36795663
],
[
6.12758175,
9.74028695,
1.05744898
],
[
6.17202463,
5.93454625,
2.80412861
],
[
5.26471532,
8.45746158,
4.57152035
],
[
2.39680915,
8.95600307,
5.3941287
],
[
9.86557411,
1.13730974,
10.13135722
],
[
6.76631375,
6.10719173,
10.95080553
],
[
4.38272279,
8.79222704,
7.166684
],
[
0.50077919,
10.99887716,
8.11182371
],
[
4.93663043,
4.25196277,
9.49813603
],
[
2.14231163,
1.64732966,
3.81910073
],
[
1.43252477,
2.69072807,
7.80916823
],
[
0.253612,
6.41360205,
0.66725131
],
[
3.50257867,
11.20348908,
1.32514079
],
[
6.08258825,
0.81673624,
2.75907948
],
[
4.48268444,
1.90082043,
4.93515544
],
[
6.63782792,
6.92418209,
8.19420858
],
[
7.61273274,
11.21975729,
9.6276328
],
[
3.77237109,
6.45657821,
4.95949981
],
[
0.56350061,
1.13891186,
5.83938561
],
[
1.69738158,
7.46255172,
3.06979605
],
[
8.53776657,
4.53233653,
2.9677365
],
[
10.97312509,
3.35561536,
10.08324164
],
[
3.23592953,
2.40758684,
1.51066955
],
[
7.82704706,
3.21137726,
11.19184536
],
[
11.20784121,
2.18895607,
1.62872291
],
[
3.91621367,
10.51594529,
3.93614938
],
[
7.85202906,
2.0223838,
5.49027875
],
[
5.34711435,
8.26284583,
10.5002772
],
[
6.73202736,
2.37981947,
8.14512296
],
[
3.8623684,
3.17803733,
7.15660931
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5281"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1235825897810442709462511
|
1235825897810442709462511002753087147142239668832042572912889146101809047018473567418823128899661029752417834681058369957575015435891225459326513855203436
| 2025-04-16T17:29:43
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.743829
|
[
[
-0.06389088,
0.76507217,
0.14936532
],
[
0.74300552,
0.61540855,
0.04749507
],
[
0.30769563,
-1.02809973,
0.26529826
],
[
1.41313526,
-0.24988289,
-0.23714049
],
[
-0.19581258,
0.16757834,
-0.188988
],
[
-0.64484456,
-0.83544747,
0.03664574
],
[
-0.53219236,
-0.60570188,
0.42331892
],
[
-1.49282922,
1.23107667,
0.71270484
],
[
-0.158859,
-0.14641164,
-1.07596554
],
[
0.54944517,
-1.08367028,
-1.26135161
],
[
0.25091306,
0.79075137,
0.10136442
],
[
0.82425055,
-0.08429656,
-0.51757027
],
[
0.06294194,
0.409271,
-0.92756465
],
[
-1.06448865,
0.06802522,
-0.84652979
],
[
0.87844687,
-0.77359956,
0.52316326
],
[
-0.96477124,
-0.22599276,
-1.7780037
],
[
-0.36980124,
0.48902971,
0.19931671
],
[
0.47562076,
-1.42265682,
1.20475612
],
[
1.35316907,
0.89768536,
0.61568347
],
[
-0.34237333,
-0.80774565,
-1.10995207
],
[
0.92097987,
0.35680091,
0.32325697
],
[
-0.94499242,
-1.50034112,
1.09233722
],
[
-0.03737597,
-0.14858266,
-0.03101483
],
[
-0.21675787,
-0.38504406,
-0.78709672
],
[
-0.49261169,
0.85343768,
-0.25474251
],
[
-0.98587767,
0.19790916,
-0.50730937
],
[
0.34276732,
0.2538281,
0.53130952
],
[
-1.88188643,
0.06182231,
-1.63559731
],
[
-0.93629936,
-1.29020189,
0.54911264
],
[
-0.53925257,
-0.24701826,
-0.12423058
],
[
1.42068298,
0.39048991,
0.07963615
],
[
0.8800577,
1.21490632,
-0.06032148
],
[
-0.85461436,
0.13389967,
0.18802292
],
[
-0.42940014,
-0.23427874,
-0.39510486
],
[
-0.26752553,
-0.11475447,
-0.47148344
],
[
0.11970584,
0.01878366,
0.47871781
],
[
0.27542446,
0.41302989,
-0.17152633
],
[
-0.69650793,
-0.82351199,
-0.29025676
],
[
0.43025622,
0.04765736,
0.46109283
],
[
0.10503941,
0.53593941,
-0.48217104
],
[
0.88399762,
-0.0734963,
-0.36269858
],
[
-0.23725481,
-0.27532947,
-0.02858894
],
[
-0.23646219,
0.66631913,
0.64730551
],
[
0.0796508,
0.48419177,
-0.57467879
],
[
-0.1449941,
1.08700917,
0.53954672
],
[
-0.10198834,
-0.74888801,
-0.89731047
],
[
-0.07022514,
0.08749803,
0.50191882
],
[
-0.89334811,
-0.95270264,
0.81573305
],
[
0.1142432,
-1.69078062,
-0.47958218
],
[
-0.59743236,
0.2543011,
-0.33636096
],
[
-0.23174582,
-0.68246677,
0.16945947
],
[
0.99147603,
0.47376294,
-0.13000642
],
[
0.3818295,
1.15488963,
0.61665257
],
[
1.12482435,
-0.494557,
0.31780946
],
[
0.59481006,
0.26449711,
0.1895722
],
[
0.32832809,
-0.48743662,
0.46864916
],
[
-0.14201302,
0.72663049,
0.06695341
],
[
-0.07029444,
-0.14235754,
-0.00696534
],
[
0.21329722,
0.20466008,
-0.0952675
],
[
-0.47767183,
1.24389149,
0.83000775
],
[
0.2894509,
-0.02112628,
-0.36894879
],
[
0.3845578,
0.20697734,
0.25965326
],
[
-0.51642975,
0.1697992,
-0.9633856
],
[
0.06062471,
-0.05816056,
0.58078589
],
[
0.16719383,
-0.13192504,
-0.16349004
],
[
0.28447757,
-1.32498329,
0.73367402
],
[
-0.42737448,
0.56396502,
-0.01184553
],
[
0.36409242,
0.27948218,
0.95098492
],
[
-0.25420856,
0.64220561,
-0.30810785
],
[
-0.85061038,
0.32113182,
1.39894449
],
[
0.00864254,
0.38162315,
0.05880652
],
[
-0.82778124,
0.87381845,
-0.83980634
],
[
-0.90734268,
-1.32989587,
0.51287447
],
[
-0.2127273,
-1.00913653,
-1.48193535
],
[
0.58374362,
0.60737034,
-0.57669924
],
[
-1.11248454,
0.09096401,
-0.2396184
],
[
-0.15620394,
-0.75129526,
0.06918065
],
[
0.63845128,
0.41765264,
0.56120542
],
[
-0.28963745,
0.69269329,
-0.3728677
],
[
0.10183019,
0.08251306,
0.10167697
],
[
1.81230692,
0.16575362,
-0.25122203
],
[
-1.0623556,
-0.73986374,
-0.07068251
],
[
0.18609493,
0.31000935,
-0.01886621
],
[
0.69944343,
0.1445047,
0.4391057
],
[
-0.4215443,
-0.00870603,
-0.09536537
],
[
0.29791502,
0.4677307,
0.20880605
],
[
0.21482945,
-0.23656236,
0.79001327
],
[
-0.04031459,
-0.36500125,
0.90617938
],
[
0.65076855,
-0.08050916,
-0.35847644
],
[
0.98853208,
0.08229293,
0.4369997
],
[
0.1962153,
0.6101964,
0.05033117
],
[
0.50987164,
0.88088718,
-0.03823903
],
[
-0.16475209,
-0.26408246,
0.34400814
],
[
-0.00677382,
1.16849617,
0.90846188
],
[
0.00539282,
-1.11170575,
0.26988939
],
[
0.13732977,
-0.78527646,
-0.35389728
]
] |
[
[
0.02858169987347253,
-0.0064063704068250005,
0.0015746524991360055
],
[
-0.0064063704068250005,
0.02677217371863925,
0.009482945258815252
],
[
0.0015746524991360055,
0.009482945258815252,
0.028227467442021485
]
] | true
| null | null | null | null | null | 2.494092
| 1.01336
| null |
CO_1000448616524506510962612
|
10004486165245065109626126449106956896496278509607245684795101280115073102099838387308869554191985784048239144472820323076516682420444798635946026228898805
|
7913092291572271191710188286825042823148546972836777300262412306343272171653477492346498243101736995646098955242628628911572266675979808308056072104481407
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.01418131,
1.44307473,
8.60240597
],
[
1.03591219,
10.24577311,
6.46607441
],
[
1.85121309,
5.69277046,
4.0860066
],
[
2.10342329,
7.00289959,
0.86914346
],
[
10.75623499,
5.23332192,
10.22125676
],
[
9.23918758,
8.66687655,
4.85551674
],
[
7.5993122,
0.55585792,
7.93658512
],
[
5.87926541,
2.55061483,
6.18817162
],
[
9.67227089,
2.35320919,
0.17423751
],
[
9.79046009,
0.8309273,
5.4608431
],
[
1.48924956,
9.92462554,
9.7667538
],
[
5.91416314,
6.54842892,
4.38423993
],
[
4.46698712,
10.71172945,
5.91984933
],
[
6.23106814,
2.58889048,
10.15917252
],
[
5.1796348,
6.28937227,
9.60580268
],
[
10.97153748,
6.02368807,
7.23595412
],
[
7.40037729,
4.90740234,
1.20442714
],
[
3.83035267,
1.03197483,
2.98697476
],
[
8.17544911,
7.98085127,
8.03803559
],
[
10.14378483,
6.12290503,
2.21108858
],
[
2.31444717,
2.14505112,
5.95920151
],
[
4.35210195,
9.57682463,
0.21186555
],
[
0.69288555,
2.77303148,
3.17313968
],
[
9.36696147,
10.44780439,
11.0149087
],
[
3.03155689,
7.52979374,
6.79428528
],
[
2.87673041,
1.237787,
11.2750855
],
[
2.85886212,
4.12290865,
8.67483896
],
[
3.81935134,
4.18910472,
0.87819294
],
[
7.33170152,
8.13155231,
0.23157625
],
[
7.45648757,
10.93226245,
2.31106665
],
[
3.28664411,
8.47712016,
3.61583102
],
[
8.60273192,
3.82836456,
4.83945903
],
[
0.97700883,
5.35011974,
8.73842924
],
[
7.58931569,
7.54054911,
5.18747123
],
[
5.97357123,
0.49859984,
6.71749573
],
[
10.63234057,
10.20933512,
5.35119673
],
[
3.54559392,
8.3225929,
1.62122626
],
[
0.25931292,
4.86856725,
3.10786051
],
[
10.23641003,
2.39241566,
4.19158827
],
[
3.61669852,
6.12308517,
8.19711166
],
[
9.78784829,
7.76239486,
6.72877713
],
[
7.9250641,
9.90904673,
7.58882036
],
[
1.31653917,
6.26795591,
6.05390273
],
[
8.45127213,
8.72793615,
10.03164595
],
[
9.52988721,
0.88488066,
7.40612885
],
[
1.92356077,
8.9050185,
7.95378814
],
[
3.51746264,
5.94305384,
11.1234637
],
[
2.79121689,
0.13923826,
6.56766684
],
[
9.52307056,
4.87647414,
0.51687826
],
[
1.93653005,
3.73453288,
4.78385404
],
[
2.60945497,
3.3864186,
10.58965819
],
[
4.66394808,
1.58840183,
10.79539479
],
[
8.63894275,
0.60426648,
1.00731946
],
[
5.66631335,
3.78561816,
0.92115641
],
[
8.56046374,
9.46977896,
1.24256082
],
[
11.16649265,
9.87644708,
10.89512645
],
[
2.91548915,
5.10441656,
2.36706568
],
[
2.23444547,
8.40672252,
10.82211576
],
[
6.62143451,
4.23804668,
5.25117696
],
[
10.17619856,
7.41337331,
3.66475893
],
[
8.3564541,
10.5188861,
4.12366739
],
[
1.28136873,
0.83209118,
10.06157444
],
[
3.34884165,
10.70985373,
10.27399661
],
[
9.74689593,
6.30638246,
8.86682602
],
[
9.78460396,
4.76860141,
6.18798265
],
[
8.44056876,
7.00620453,
1.40993636
],
[
6.17552785,
9.66216165,
1.11531104
],
[
6.12252492,
5.77053049,
2.60927494
],
[
5.27108014,
8.20732492,
3.76422944
],
[
2.10709984,
8.85127066,
5.26745322
],
[
9.87972891,
0.8820468,
10.09005534
],
[
6.84671504,
6.02511298,
11.00241571
],
[
4.57964908,
8.91001755,
6.58297363
],
[
0.29615866,
10.79116898,
8.31225129
],
[
4.88083511,
4.1691467,
9.68284227
],
[
1.93218562,
1.32858848,
3.95593769
],
[
1.48781955,
2.82788305,
7.83494443
],
[
0.20266403,
6.32653739,
0.45585605
],
[
3.4547972,
11.12257093,
1.4371692
],
[
5.86287177,
0.74656791,
2.74111319
],
[
4.18555993,
1.67881811,
5.05644576
],
[
6.62606909,
6.92712223,
8.29560976
],
[
7.04084044,
0.63916433,
9.77022494
],
[
3.62648714,
6.60882517,
4.84090479
],
[
0.43852365,
1.07027268,
6.25158935
],
[
1.57268548,
7.31931696,
2.87716229
],
[
8.69943383,
4.69362686,
2.97088612
],
[
10.58849793,
3.28132364,
9.73766585
],
[
2.84917626,
2.42707548,
1.76793511
],
[
7.78158055,
3.09540367,
11.27031122
],
[
11.1328849,
2.15144042,
1.50097599
],
[
3.76346674,
10.43292585,
4.02992
],
[
7.97578616,
1.98652668,
5.44874756
],
[
5.32239723,
8.1113226,
10.43277982
],
[
6.72199628,
2.72261147,
8.01598658
],
[
3.93711794,
3.32392456,
7.08443406
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3725"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236187233230355260113434
|
12361872332303552601134346027184827264487965327015706898799832635388039914693411593859584479953660149047091459986236008089942651946333731870458930243053913
| 2025-04-16T17:45:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.722733
|
[
[
-0.43822206,
-0.46600719,
-0.1897373
],
[
-0.42808701,
0.54746415,
-1.285766
],
[
0.09826149,
-0.34872219,
-0.24478196
],
[
0.20216531,
-1.17270918,
-1.22081147
],
[
-0.0981688,
-0.73216837,
-0.09569417
],
[
0.25337509,
-0.23029467,
0.14226882
],
[
0.25359726,
0.98250046,
0.02635823
],
[
0.28878637,
0.26122731,
0.83659099
],
[
0.93737539,
0.11899066,
-0.16276071
],
[
0.58532604,
0.45540333,
-0.38710846
],
[
-0.48020109,
-0.10296821,
0.40155402
],
[
-0.12147413,
0.39998552,
-1.03004162
],
[
1.03313708,
-0.37839372,
-0.93107319
],
[
-0.24382006,
0.65153398,
0.24471576
],
[
0.4452596,
-0.14978109,
0.12053127
],
[
0.76383761,
0.67483347,
-0.35591114
],
[
-0.32365799,
-0.14915492,
0.36238528
],
[
-0.59819722,
0.3077147,
-0.21147545
],
[
-1.25356759,
0.26978973,
0.7786826
],
[
-0.6642594,
-0.21434924,
-0.47015568
],
[
-0.7363624,
0.58599209,
-0.15634582
],
[
0.58001743,
-0.0580201,
0.27576837
],
[
0.42889373,
-1.03692265,
0.43681802
],
[
0.9735134,
-1.08378398,
-0.24305383
],
[
-0.30567366,
-0.20223016,
-0.25653513
],
[
0.69561983,
-0.09889326,
0.48338119
],
[
-0.51317524,
-0.85390846,
0.33362006
],
[
-0.07311495,
-0.01838173,
-0.7128713
],
[
0.28941209,
0.79898829,
0.47103007
],
[
-0.32662438,
-1.23179921,
0.38128156
],
[
-0.38505776,
0.05279385,
-0.30398102
],
[
0.6110181,
0.18332679,
-0.34772682
],
[
1.56011321,
0.18232678,
-0.59684061
],
[
-0.13237044,
0.01804247,
0.04758434
],
[
-0.33505303,
-0.20624875,
-0.49613266
],
[
0.91009922,
-0.38761891,
0.22215115
],
[
0.97773092,
1.00260835,
1.05757016
],
[
0.23452342,
0.18596578,
0.38659233
],
[
0.06653247,
-0.20659123,
0.12349522
],
[
-0.71403013,
0.62598067,
-1.16283275
],
[
0.00206567,
-0.25863079,
-0.31456155
],
[
0.02528117,
-0.56187519,
0.26471705
],
[
0.54409695,
-0.01605756,
-0.4741169
],
[
0.18014905,
0.06936425,
-0.29053609
],
[
-0.54650542,
-0.08662334,
0.60704947
],
[
0.70408714,
-0.02077271,
0.25089374
],
[
-0.53895439,
-0.04049245,
0.40497862
],
[
-0.60475704,
-0.29799919,
1.0181032
],
[
0.72719369,
0.358797,
-0.12948105
],
[
-0.19077629,
0.1990394,
-0.18264605
],
[
0.56809501,
0.04256304,
-0.27505108
],
[
-0.28839276,
0.17212334,
-0.1515901
],
[
0.52234858,
1.00084848,
-0.29091681
],
[
0.42313666,
0.82807349,
-0.07324848
],
[
-0.14520634,
0.44381014,
-0.45751308
],
[
-0.03404892,
0.68907117,
-0.16484589
],
[
0.47452762,
0.18401167,
-0.02742197
],
[
0.13708197,
0.50664076,
-0.38173958
],
[
-0.09374337,
0.55832422,
-0.19767529
],
[
-0.10427077,
0.09259179,
0.40031339
],
[
0.08464077,
0.39417032,
-0.75348709
],
[
-0.54519424,
-0.27980341,
-1.18837724
],
[
0.1244089,
-0.72511891,
0.50978024
],
[
-0.9332454,
0.63363353,
0.92199742
],
[
-0.16144088,
-0.10201065,
-0.04231391
],
[
0.62654479,
-0.23814161,
-0.01690678
],
[
-0.43869625,
-0.23339218,
-0.25849997
],
[
-0.03897952,
-0.75514068,
0.03322515
],
[
-0.23318633,
0.1471589,
0.55919649
],
[
1.01389637,
-0.56243117,
-0.12555948
],
[
-0.28768241,
-0.07383834,
-0.13754854
],
[
0.67106466,
-0.08731412,
0.73053676
],
[
-0.72477266,
0.05442405,
-0.11697855
],
[
-0.33707714,
1.33265098,
1.01412497
],
[
-0.35464963,
-0.40127998,
-0.34418572
],
[
0.17196851,
0.61364587,
0.39026379
],
[
0.01130339,
0.16082735,
0.20890107
],
[
-0.68390584,
-0.53500459,
-0.27355762
],
[
0.57765864,
0.18090257,
-0.4759577
],
[
-0.373832,
0.03130644,
0.57933916
],
[
-0.50797014,
0.28187546,
-0.35305672
],
[
0.69728733,
0.51476163,
-0.0844055
],
[
0.19467063,
-0.25909484,
0.34510733
],
[
-0.66970596,
-0.52799917,
0.08383641
],
[
-0.29705177,
-0.20228816,
0.39049074
],
[
0.15346108,
0.05403079,
0.75495344
],
[
-0.03112747,
0.25177407,
0.3835134
],
[
-1.22249378,
-1.31963193,
0.90513541
],
[
0.20140531,
0.00609681,
-0.09601395
],
[
-1.06463603,
-0.25380529,
0.09420934
],
[
-0.38278046,
0.33266381,
-0.08466524
],
[
0.14327096,
-0.82237824,
0.14647094
],
[
-0.36019051,
-1.14514686,
0.34781789
],
[
-0.6153755,
0.14828571,
-0.39600737
],
[
-0.25527952,
0.56595316,
0.46167891
],
[
0.13526392,
-0.04590666,
0.131932
]
] |
[
[
0.05465897320126468,
-0.0033802146340743814,
-0.0016384460276852894
],
[
-0.0033802146340743814,
0.04026843282595477,
0.0042238270251509094
],
[
-0.0016384460276852894,
0.0042238270251509094,
0.04111927716003282
]
] | true
| null | null | null | null | null | 2.01375
| 0.81737
| null |
CO_3950490284427516684077863
|
3950490284427516684077863522844873021958607842752387836812093720210014833547858516205285318562355797585467282675534517487585742579983453279310652113537141
|
499309876873372497805934327675457715635150385373739973469934567138242270663438417374670467415616699639669677202443634902888654888232811191792310060673862
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.03409379,
1.53036881,
8.38789632
],
[
0.99521191,
10.31159599,
6.43524025
],
[
1.89723474,
5.65746135,
4.13884479
],
[
2.29013893,
7.0722165,
1.12084111
],
[
11.27776788,
5.14294099,
10.2529454
],
[
9.16693745,
8.61091355,
4.74651094
],
[
7.71905955,
0.39524895,
8.23477313
],
[
5.90003565,
2.58890985,
6.27466618
],
[
9.73841972,
2.3647242,
11.27355941
],
[
9.64228044,
0.76004985,
5.26351756
],
[
1.32113477,
9.94598582,
9.74274818
],
[
5.98290338,
6.42876507,
4.48736569
],
[
4.59311436,
10.74410852,
6.09964897
],
[
6.0659167,
2.53073476,
10.15516253
],
[
5.17978379,
6.47570498,
9.65904772
],
[
10.82005549,
5.91331909,
7.0614225
],
[
7.35860127,
4.81581935,
1.13945137
],
[
3.95924059,
0.94242175,
3.01029211
],
[
8.49046773,
7.85582967,
8.32054339
],
[
10.22341832,
6.00979453,
2.07510802
],
[
2.52465396,
2.06489681,
5.91329337
],
[
4.05917652,
9.68318918,
0.15362566
],
[
0.77889327,
2.74169984,
3.0136707
],
[
9.23219974,
10.3669583,
11.14104036
],
[
2.91442122,
7.66868282,
6.83015894
],
[
2.40296495,
1.32011217,
0.06628807
],
[
2.91461224,
4.2824413,
8.60514568
],
[
3.71808826,
4.18388361,
0.65020668
],
[
7.10466083,
8.0630143,
0.48244141
],
[
7.38641475,
11.04535301,
2.29451339
],
[
3.58051681,
8.5325978,
3.7399177
],
[
8.43972086,
3.99002933,
4.69416909
],
[
0.85402281,
5.17653697,
8.43656286
],
[
7.64985118,
7.34026587,
5.01262952
],
[
6.18905193,
0.40451245,
6.85353453
],
[
10.47779903,
10.19951863,
5.3983766
],
[
3.51132837,
8.5224855,
1.70090393
],
[
0.2509448,
4.79262991,
3.09233007
],
[
10.45678872,
2.12374861,
4.00995653
],
[
3.58928021,
6.2278493,
8.28915101
],
[
9.7691151,
7.70991253,
6.66548244
],
[
8.1537963,
9.83346933,
7.8667935
],
[
1.19854971,
6.38512964,
6.01239115
],
[
8.27828325,
8.67379075,
10.29329729
],
[
9.47950889,
1.19075056,
7.21104259
],
[
1.66095684,
8.79123446,
7.93326658
],
[
3.80188944,
6.15531547,
11.31278276
],
[
2.86492309,
0.09597897,
6.57463428
],
[
9.9037002,
4.4788393,
0.3734961
],
[
2.06576499,
3.7141364,
4.75555305
],
[
2.01617203,
4.1132527,
10.56934645
],
[
4.06907719,
2.12732977,
10.69954362
],
[
8.7367673,
0.59508989,
1.12210469
],
[
5.63619238,
3.59000667,
0.82458434
],
[
8.49316825,
9.36860131,
1.47262163
],
[
11.02019586,
9.63464273,
10.90985226
],
[
2.78664281,
5.22574744,
2.19933168
],
[
2.33114205,
8.5215328,
10.88612512
],
[
6.56752918,
4.37211799,
5.4200617
],
[
10.10308478,
7.48901891,
3.4268643
],
[
8.24312063,
10.52022968,
4.22201661
],
[
0.92237785,
0.85110274,
10.16382975
],
[
3.09221927,
10.94625422,
10.15470493
],
[
10.01545467,
6.28982002,
8.89205512
],
[
9.77814668,
4.66362201,
5.98046991
],
[
8.38252294,
6.65858988,
1.31726392
],
[
6.06683122,
9.8863133,
1.16256059
],
[
6.33479834,
5.60008068,
2.77671721
],
[
5.46047195,
8.05032713,
3.48115596
],
[
2.111857,
9.00732537,
5.34576862
],
[
9.49404629,
0.77758313,
9.90034824
],
[
6.57978402,
6.07797327,
11.04309141
],
[
4.57606951,
8.85685273,
6.72013427
],
[
0.17570604,
10.67546481,
8.17477183
],
[
4.79991515,
4.3669005,
9.63558614
],
[
2.04622639,
1.2558011,
3.90503979
],
[
1.73273635,
2.61925775,
7.82988262
],
[
0.38060245,
6.47715834,
0.60127741
],
[
3.12272329,
11.23283579,
1.43493241
],
[
5.89426188,
1.00207252,
2.43313928
],
[
4.55737359,
1.53819107,
5.0931262
],
[
6.75646962,
6.90500558,
8.37218767
],
[
6.62467363,
0.63036365,
9.88839658
],
[
3.79875931,
6.72392321,
4.97054816
],
[
0.53979681,
1.06601458,
6.19223984
],
[
1.7933959,
7.41444282,
3.07355055
],
[
8.79593022,
4.42595998,
2.74522503
],
[
10.84201555,
3.23694885,
9.5458953
],
[
2.85466996,
2.54432455,
1.78439457
],
[
7.90035277,
3.13855249,
11.02812734
],
[
0.18975367,
2.09409657,
1.19572876
],
[
4.15515878,
10.51698727,
4.09330623
],
[
7.94383003,
2.17477873,
5.12396207
],
[
5.35734675,
8.32699001,
10.60463019
],
[
6.74440897,
2.5084476,
8.11233615
],
[
4.04764066,
3.28406788,
6.97984701
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2855"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236125989451949370800940
|
12361259894519493708009408945623385970587150053517547560122465306636413235765459294358228144377101179554798951748625542795110776894946895409940605573888836
| 2025-04-16T16:20:54
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.129799
|
[
[
-0.61845304,
2.17256188,
-0.16089478
],
[
-0.29822218,
-1.72332331,
-0.08731599
],
[
0.46536714,
-0.37930838,
-0.18043387
],
[
0.89094991,
0.04727342,
-1.56126336
],
[
-0.61146393,
0.00779713,
1.01899015
],
[
-0.08056305,
-0.8788977,
-1.06629277
],
[
-0.27196728,
-0.5986922,
-1.50515605
],
[
2.13519464,
0.07100851,
0.01987297
],
[
-0.43407719,
1.24746908,
-0.25134637
],
[
0.06701693,
-0.61481044,
0.86054634
],
[
-0.60444754,
-1.06380973,
0.10990149
],
[
-0.49662138,
0.37078166,
-0.32678301
],
[
0.60893202,
0.76319448,
-0.12341077
],
[
-0.29835706,
-1.01378119,
0.10076648
],
[
-1.39636933,
0.03424402,
-0.87571685
],
[
-2.44124535,
0.07503641,
-0.85073049
],
[
1.10798403,
0.25145259,
0.52857158
],
[
-1.25939982,
-0.64204819,
-0.57094645
],
[
-1.76088389,
-2.06602389,
0.71202665
],
[
-0.02956849,
-0.63497925,
-0.16598819
],
[
0.2951157,
1.66679862,
-1.56732035
],
[
-0.3597484,
0.23162365,
0.04888697
],
[
0.13414708,
0.8200815,
0.10062018
],
[
0.08780844,
0.28224628,
-1.20961359
],
[
-0.94943812,
-0.06372198,
-0.35072903
],
[
-0.07819217,
0.14489096,
-0.41060732
],
[
1.25363488,
0.22032686,
0.60843423
],
[
-0.20172637,
0.37675283,
-0.65049986
],
[
-1.2441099,
-0.51091684,
0.05312707
],
[
-1.11905023,
0.49964385,
1.19799822
],
[
0.85393109,
-0.07899464,
-0.52528849
],
[
-0.74993112,
0.45981041,
-0.88699682
],
[
0.81126675,
-0.97464427,
0.3444693
],
[
0.57066538,
0.78059532,
0.11873588
],
[
-0.18517313,
0.08971409,
-0.12804062
],
[
0.70509661,
-0.45651012,
0.03278159
],
[
-0.30593347,
0.22415142,
0.00580835
],
[
-0.44418661,
0.0641259,
-0.40117595
],
[
-1.61503923,
-0.90223925,
0.35462946
],
[
0.11291066,
-0.62701141,
0.5769783
],
[
0.60193394,
-0.88479886,
1.47923954
],
[
-0.00669921,
1.48574478,
0.21241378
],
[
0.64326824,
0.31733998,
-0.20856311
],
[
0.44467043,
0.18381142,
-0.22713327
],
[
-0.80419484,
0.04569297,
0.40384122
],
[
-0.13559568,
0.71022444,
0.37988097
],
[
-0.03441752,
0.55486487,
0.3775124
],
[
-0.07410789,
-0.14842504,
0.46869776
],
[
-0.0158179,
-0.08747896,
0.62649352
],
[
-0.10568752,
0.29972906,
0.24277632
],
[
0.57736344,
0.48991527,
-0.60584647
],
[
-0.10930683,
-0.59977362,
0.3038469
],
[
0.08613472,
-0.68152798,
-0.05818387
],
[
0.46495654,
-0.62645784,
0.28516023
],
[
1.32324733,
1.262416,
0.61203759
],
[
0.54881015,
-0.39943365,
-0.11542752
],
[
-0.45515189,
0.15074171,
0.20536535
],
[
-0.24346684,
0.776816,
0.81082219
],
[
-0.38368362,
-0.45315101,
-0.77239441
],
[
-0.19614394,
1.03018858,
0.44998946
],
[
-0.84728994,
0.16189153,
-1.01748391
],
[
0.03965455,
-0.26537752,
0.43932649
],
[
0.30648388,
0.06287665,
-0.28073618
],
[
0.84943104,
-0.20789532,
-0.24286678
],
[
1.12125473,
1.03988453,
1.15173604
],
[
1.33318472,
-1.01279925,
0.53626752
],
[
0.84191079,
0.20904657,
0.81294971
],
[
0.10588409,
0.0104031,
0.11098261
],
[
0.38912605,
0.40081046,
-0.16827609
],
[
0.12674089,
-0.14248938,
0.05584364
],
[
0.4711128,
-0.54672258,
0.44051454
],
[
1.03337899,
-0.4003154,
0.80097571
],
[
1.15823899,
1.06219268,
0.20113673
],
[
-0.28529341,
-0.64458849,
0.15403332
],
[
-0.22370372,
-0.45010428,
-0.47135684
],
[
0.58546493,
-0.51878011,
0.51911598
],
[
-1.07061202,
-0.46253216,
-0.08631548
],
[
-0.61141539,
-0.14037596,
-0.30364349
],
[
0.69088826,
-0.64880011,
0.52033174
],
[
0.7146232,
-1.05013494,
0.29491425
],
[
-0.2670355,
0.17500487,
-0.33482758
],
[
0.76787609,
1.06663244,
-0.11162356
],
[
-0.57187571,
0.54784586,
-0.15002138
],
[
-0.85701108,
-0.36904347,
0.30204162
],
[
0.16823235,
0.11933121,
0.71437402
],
[
-0.41381762,
-0.36133852,
0.12723534
],
[
-0.17577002,
0.08243311,
0.21690866
],
[
0.77211795,
-0.25388396,
-0.0441443
],
[
1.2001403,
0.47899482,
-1.02530979
],
[
-0.4739404,
0.80808544,
-0.01967416
],
[
-0.32442498,
0.18690241,
-0.39034397
],
[
0.52996974,
0.13988485,
-0.30099577
],
[
-0.11482174,
-0.7574754,
0.03883067
],
[
-0.31648883,
0.83656151,
-0.27184766
],
[
-0.0383695,
-0.28320044,
-0.39477587
],
[
-0.97897068,
-0.02096719,
0.46418358
]
] |
[
[
0.03460253574435381,
0.0008116164617048942,
0.003982305113661037
],
[
0.0008116164617048942,
0.04110813159108108,
0.005769093581820414
],
[
0.003982305113661037,
0.005769093581820414,
0.03201526019296661
]
] | true
| null | null | null | null | null | 2.806448
| 1.0521
| null |
CO_1247449839450217175196029
|
12474498394502171751960296736263141172226504613907108724397897622241350760783201591227266382093463994414734742499653732617135638758370466470330016285134360
|
1577470915209344764667643640024640411580368430445971737297982099454021784712323595779118978169588349396519381498360377784650123560969940250570020761519213
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05853175,
1.4110411,
8.28549372
],
[
1.08741939,
10.40256152,
6.20536309
],
[
2.00716549,
5.61097563,
3.97020544
],
[
2.10577145,
7.2544631,
0.81019988
],
[
11.16162684,
5.01138293,
10.10989735
],
[
9.1629533,
8.61343687,
4.7044212
],
[
7.88342993,
0.48994678,
8.33249017
],
[
5.64642602,
2.62272482,
6.7404511
],
[
9.83933713,
2.25675097,
0.05523938
],
[
9.80447758,
0.85322703,
5.05966166
],
[
1.37351457,
9.89526025,
9.61357792
],
[
5.82771402,
6.39303665,
4.46994775
],
[
4.63396974,
10.61997346,
6.05173211
],
[
5.90289466,
2.39375153,
10.5953139
],
[
5.25608322,
6.43730132,
9.72725638
],
[
10.89747189,
6.05802692,
6.90039446
],
[
7.15158024,
4.66199022,
1.35261438
],
[
4.21283424,
1.14028273,
3.16190451
],
[
8.50438507,
7.96327279,
8.31921715
],
[
10.16379327,
5.83760665,
2.1024537
],
[
2.47629048,
2.02346396,
6.00940173
],
[
4.63916287,
10.12177673,
0.14090257
],
[
1.06474272,
2.67765717,
3.02077127
],
[
9.33430607,
10.27110474,
11.29823573
],
[
2.90113914,
7.54100557,
6.65084557
],
[
2.29153349,
1.24173932,
0.19983867
],
[
2.69207051,
4.36346504,
8.60477135
],
[
3.47973195,
4.22339383,
0.55279157
],
[
7.15045193,
8.03595492,
0.52443949
],
[
7.51787188,
11.05076605,
2.30660848
],
[
3.42135825,
8.63414038,
3.43044795
],
[
8.28018163,
4.07259388,
4.77127133
],
[
0.8107863,
5.34019913,
8.27009981
],
[
7.41832545,
7.46466275,
4.83759294
],
[
6.12805091,
0.37461059,
6.9946314
],
[
10.57119917,
10.21334964,
5.2842478
],
[
3.37117706,
8.85363434,
1.3904194
],
[
0.38768025,
4.75102282,
3.06469945
],
[
10.84187314,
1.93529127,
3.83034961
],
[
3.49184789,
6.27800012,
8.04688895
],
[
9.61227401,
7.81706368,
6.45325797
],
[
8.05330046,
9.82924885,
7.9463214
],
[
1.14253312,
6.43080812,
5.78229668
],
[
8.36032235,
8.65589334,
10.3544013
],
[
9.46677832,
1.07126752,
7.20119427
],
[
1.6875678,
8.82847186,
7.60840904
],
[
3.45709902,
6.15053112,
11.16043327
],
[
2.92913242,
0.08557924,
6.64504948
],
[
9.97287255,
4.32011716,
0.28747513
],
[
2.12973436,
3.67044908,
4.73527304
],
[
1.6564044,
4.12394485,
10.49887948
],
[
3.73681601,
2.34168341,
10.69905509
],
[
8.96937285,
0.59553854,
1.24382701
],
[
5.38968763,
3.79125733,
0.85516381
],
[
8.44522442,
9.26636876,
1.50485149
],
[
11.17040837,
10.05110752,
10.99591935
],
[
3.0450156,
5.18123091,
2.25378875
],
[
1.7558876,
8.08317887,
10.31722497
],
[
6.656942,
4.24593783,
6.06929098
],
[
10.03086546,
7.25628387,
3.49659927
],
[
8.45823505,
10.6375056,
4.11820258
],
[
1.00478991,
0.95889911,
9.93980102
],
[
2.95530108,
10.74659807,
10.43863357
],
[
9.87732999,
6.45888694,
8.82783786
],
[
9.7666337,
4.72328898,
5.83521294
],
[
8.17078847,
6.54993813,
1.3866428
],
[
6.0992939,
9.75057871,
1.44055243
],
[
6.46340608,
4.92583677,
3.30478759
],
[
5.12684385,
7.61177867,
3.15204689
],
[
2.19654823,
9.1669183,
5.03429638
],
[
9.02658753,
0.62912533,
9.9824135
],
[
6.33763401,
6.03761186,
11.2736804
],
[
4.47574871,
8.70496004,
6.46787683
],
[
0.27512127,
10.77870953,
8.06018996
],
[
4.57324505,
4.46959903,
9.71354218
],
[
2.20102918,
1.26314809,
4.00556146
],
[
1.71400316,
2.69756636,
7.83949042
],
[
0.26717687,
6.31012801,
0.5958995
],
[
3.57279889,
0.21339821,
1.4141011
],
[
6.08877555,
1.21423151,
2.54001581
],
[
4.59057609,
1.6525076,
5.25046942
],
[
6.81897384,
6.82587649,
8.50258537
],
[
5.97322987,
0.35675205,
10.76189195
],
[
3.75962398,
6.546001,
4.94721518
],
[
0.52577343,
1.12365163,
6.10652023
],
[
1.8754095,
7.44608501,
2.91144189
],
[
8.87959431,
4.35952485,
2.75593972
],
[
10.40749668,
3.0045478,
9.52124424
],
[
2.76774477,
2.53341884,
1.8769229
],
[
7.74248941,
2.84725817,
0.21206937
],
[
0.35328656,
1.92768042,
1.11371663
],
[
4.31969423,
10.54678105,
4.05187904
],
[
8.28316085,
2.18528768,
4.93706232
],
[
5.39960631,
8.33315295,
10.65739701
],
[
6.60292168,
2.31505704,
8.67679036
],
[
3.95409629,
3.39974702,
7.1183007
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_223"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236130564387899861008458
|
12361305643878998610084584857838635473792467169735244079366964650416386456547813802919303793932523453173525655501767455685172411715995051240471271805923616
| 2025-04-16T20:04:32
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.051618
|
[
[
0.36906122,
0.37282087,
0.02716381
],
[
0.82386204,
-0.25780941,
0.81879175
],
[
-0.04762716,
-1.74771983,
-0.08229705
],
[
-0.19626638,
-0.18482605,
-1.13629883
],
[
-1.28159966,
-0.13709629,
-0.40179515
],
[
0.77699572,
-1.01566173,
0.66528587
],
[
-0.27838037,
-0.07266113,
-0.945784
],
[
0.74259458,
-1.13776617,
0.00931226
],
[
-0.3492765,
-0.37981667,
-0.10613633
],
[
0.16409757,
1.57782887,
-0.49769749
],
[
-0.25504847,
-0.4059304,
1.71679113
],
[
-0.57103427,
-0.2607175,
-0.57002019
],
[
0.95109448,
-0.12919402,
-1.97966618
],
[
0.46574403,
0.41316788,
0.42417273
],
[
-1.41325421,
0.32846632,
0.19689169
],
[
-1.29433748,
-0.80534576,
0.8562241
],
[
0.07562857,
0.72849607,
-0.26500427
],
[
1.1031897,
-1.54778327,
1.86283573
],
[
0.19214215,
-0.05048494,
-0.57225194
],
[
-0.92953442,
-0.43714305,
-0.0477795
],
[
0.13438281,
-0.41801602,
-0.03396333
],
[
0.2429739,
-1.77984517,
0.4596001
],
[
0.81216128,
0.23061137,
1.13805003
],
[
-1.19895313,
0.86408085,
0.62069766
],
[
1.75420353,
-0.08594003,
0.20980526
],
[
0.01411008,
0.25772574,
0.48374935
],
[
-0.0856475,
-0.50105783,
0.38281162
],
[
1.63784092,
1.52513973,
0.8477611
],
[
0.95701521,
-0.42727726,
0.88713124
],
[
-1.18153593,
1.50831899,
0.72238651
],
[
-0.33230698,
1.4185471,
-0.97582471
],
[
1.70903912,
-0.22323444,
1.25848509
],
[
0.25177416,
0.40359806,
-0.83604763
],
[
0.96710351,
-0.11431848,
-0.18427888
],
[
-0.44947302,
0.36386167,
-0.24018351
],
[
-0.54245594,
-0.34898764,
-0.03017584
],
[
-0.49121386,
0.48530373,
-0.08222548
],
[
0.66856118,
-0.07660332,
-0.07376613
],
[
-0.4347394,
-0.87495711,
1.12018136
],
[
0.35190491,
-0.24107782,
-0.0419095
],
[
0.10933954,
-0.11723578,
-1.02207601
],
[
0.02187748,
0.67761669,
-0.36765335
],
[
0.84549087,
-0.23070005,
-0.64176358
],
[
0.35478149,
0.26912561,
0.77228692
],
[
0.31924296,
0.31281462,
-0.16446208
],
[
-0.31038709,
0.07450949,
-0.63870321
],
[
-0.26855189,
-0.55801429,
0.53812932
],
[
-1.54080313,
0.63787086,
0.65247496
],
[
-0.16026763,
0.39513195,
0.00623493
],
[
-0.62953235,
0.75369774,
0.05735539
],
[
-0.57444787,
-0.7513743,
-0.57448759
],
[
-0.010767,
0.09599127,
0.13156506
],
[
0.35372085,
-0.12348586,
-0.2025029
],
[
0.24212084,
-0.18406152,
0.37518436
],
[
-0.03891148,
-0.62960356,
-1.08447249
],
[
1.02399245,
-0.17053454,
-0.14131913
],
[
-0.35576542,
0.44373493,
0.23466083
],
[
0.85127342,
0.2984588,
0.52832453
],
[
-0.20728213,
0.2850364,
-0.24080817
],
[
-0.02511248,
0.08944779,
-0.20331633
],
[
0.53488968,
0.12608291,
0.61997261
],
[
-0.0501766,
0.29300425,
-0.00105992
],
[
-0.31301017,
-0.06190984,
-0.18883635
],
[
0.30305056,
-0.6048448,
0.22929897
],
[
-0.84029579,
0.54757495,
-1.04168146
],
[
0.2576367,
-0.4783876,
-0.18191428
],
[
-0.48677005,
0.0521138,
-0.67982901
],
[
-0.12674012,
0.18163346,
0.56859038
],
[
1.11948799,
-1.43098138,
0.07745873
],
[
-0.29008371,
0.21972012,
-0.05377557
],
[
-0.23251642,
0.16441156,
-0.06517669
],
[
0.57397785,
0.28657678,
0.22605459
],
[
-0.66284486,
-0.55012995,
0.15763123
],
[
0.67895764,
-0.02263907,
-2.13597401
],
[
-0.10645534,
0.15233361,
-0.97808804
],
[
-0.38864607,
0.57270612,
0.54185798
],
[
0.37960446,
0.49631806,
-0.25521845
],
[
0.52377942,
1.14019788,
0.49042032
],
[
-0.1834499,
0.47790219,
0.10115194
],
[
-0.40261742,
-0.17590197,
-0.4397073
],
[
-0.51590557,
1.22707221,
1.02716906
],
[
-0.26252016,
-0.67682112,
-0.07836279
],
[
-0.1018429,
0.30205184,
1.18535849
],
[
0.25480183,
0.36262254,
-0.14350129
],
[
-0.1817671,
-0.78013624,
-0.27093818
],
[
-0.53041703,
-0.26429051,
-0.10978348
],
[
-0.06787908,
0.01847373,
-0.18503147
],
[
0.30156201,
-0.41432472,
0.50484691
],
[
-0.38817746,
1.47037682,
-1.78508285
],
[
-1.11731965,
0.47939086,
0.03682228
],
[
-0.13231945,
-0.24835723,
-0.82890882
],
[
-0.44258625,
-0.77538252,
0.31898523
],
[
-0.34280205,
0.11571626,
-0.5488706
],
[
0.07494756,
-0.10658861,
0.07813
],
[
-0.24491922,
-0.1780756,
0.11824287
],
[
-0.43622913,
-0.36956212,
0.17696222
]
] |
[
[
0.02363509656700141,
-0.00285118386493435,
-0.0008522294809908138
],
[
-0.00285118386493435,
0.03112677651924454,
0.0031200608254437962
],
[
-0.0008522294809908138,
0.0031200608254437962,
0.02545544502430428
]
] | true
| null | null | null | null | null | 2.661356
| 1.007117
| null |
CO_4532599850958822211849320
|
4532599850958822211849320135656141969161727939237372955327619733246172401490224320180891095077400212993274136237298770332569131579698625969680503398910302
|
9871819024039675775564070227114271203132193491175016635972544938078371759680585076085962981527302095363718019895889252538993633136624951732652034762379805
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25695572,
1.5068916,
8.60495511
],
[
0.91432911,
10.38646416,
6.45963084
],
[
1.83690692,
5.77914276,
4.13590319
],
[
2.35659332,
6.98865846,
1.0708481
],
[
10.96702809,
5.22328337,
10.31441671
],
[
8.97808946,
8.70520861,
4.86168772
],
[
7.61125287,
0.35047536,
7.92157505
],
[
5.75806164,
2.7388611,
6.23037579
],
[
9.75119424,
2.39393462,
0.1599472
],
[
9.84345814,
0.88750912,
5.47234792
],
[
1.41726035,
9.94818489,
9.67732319
],
[
5.92062439,
6.64945838,
4.54758996
],
[
4.45149237,
10.6592401,
6.07609902
],
[
6.28425222,
2.54802433,
9.97353907
],
[
5.31992048,
6.29054511,
9.56347004
],
[
10.92101414,
6.03217809,
7.19500799
],
[
7.23029456,
4.83186166,
1.31177294
],
[
4.03108626,
0.98984351,
2.89012341
],
[
8.38104081,
7.9054045,
8.26277378
],
[
10.12253524,
6.06624254,
2.15850349
],
[
2.4653731,
2.17306377,
5.85007901
],
[
4.16004578,
9.51599242,
0.18464472
],
[
0.67800045,
2.82736133,
3.14531612
],
[
9.43501377,
10.35486967,
10.95140112
],
[
2.75146421,
7.62493217,
6.87375619
],
[
2.94140414,
1.12514985,
11.05657595
],
[
2.89163546,
4.21841461,
8.60737681
],
[
3.59030089,
4.05863021,
0.65606768
],
[
7.13974697,
8.09686122,
0.27253847
],
[
7.51350275,
10.83153946,
2.14207042
],
[
3.45211402,
8.54203385,
3.8184665
],
[
8.58479089,
3.89102706,
4.85078824
],
[
0.97594,
5.24278402,
8.78856703
],
[
7.44029833,
7.53242502,
5.38352764
],
[
5.97863543,
0.40441626,
6.76019908
],
[
10.54335148,
10.30242789,
5.36970445
],
[
3.85726103,
8.17379635,
1.78998072
],
[
0.08158138,
4.95706135,
3.3537606
],
[
10.32522295,
2.44448345,
4.11410275
],
[
3.53136434,
6.20908915,
8.15891476
],
[
9.86685865,
7.72839748,
6.82654142
],
[
8.03042734,
9.72875358,
7.55444797
],
[
1.1509887,
6.44810971,
6.05676424
],
[
8.26160967,
8.80667743,
10.05311183
],
[
9.46161182,
1.05704089,
7.45298924
],
[
1.67343442,
8.82826839,
8.01648712
],
[
3.56388865,
5.99933792,
11.08101493
],
[
2.78433656,
0.11600044,
6.60296077
],
[
9.76054566,
4.53521141,
0.57075435
],
[
2.12573502,
3.76778115,
4.68713242
],
[
2.53540446,
3.36738778,
10.4663529
],
[
4.64788187,
1.60152802,
10.36252448
],
[
8.82457461,
0.65639239,
1.10273105
],
[
5.53246456,
3.80588458,
0.85730363
],
[
8.64872276,
9.40995507,
1.24222479
],
[
11.12830062,
9.5926766,
10.8691777
],
[
2.71056759,
5.09717697,
2.17228283
],
[
2.22793165,
8.49878476,
11.00433041
],
[
6.67760314,
4.36306228,
5.40598009
],
[
9.88215717,
7.49018347,
3.63990779
],
[
8.14481695,
10.26491394,
3.9365722
],
[
1.29416545,
0.73725502,
9.99262335
],
[
3.36399311,
10.63596886,
10.04258282
],
[
9.8820603,
6.43766636,
9.06772797
],
[
9.95043007,
4.55019666,
6.3516396
],
[
8.33881557,
6.76883333,
1.35253202
],
[
6.12276964,
9.61494631,
1.19822149
],
[
6.19906193,
5.81917392,
2.79827486
],
[
5.34763562,
8.47805893,
4.06721155
],
[
2.06257142,
9.0147946,
5.40488033
],
[
10.01085453,
0.83592114,
10.15095485
],
[
6.58716862,
6.03048886,
11.07994077
],
[
4.40257239,
8.85580146,
6.78949866
],
[
0.03215701,
10.72481157,
8.35256897
],
[
4.94730944,
4.23186551,
9.58383717
],
[
1.93583996,
1.33929525,
3.87465688
],
[
1.68225798,
2.67369658,
7.83439552
],
[
0.3472001,
6.17797593,
0.63802503
],
[
3.5010911,
11.0951294,
1.2629718
],
[
6.01027479,
0.8322728,
2.61431988
],
[
4.48547343,
1.63578303,
4.91467025
],
[
6.7339237,
6.90783287,
8.30902101
],
[
7.13333127,
0.55317463,
9.71531265
],
[
3.64497515,
6.62927161,
4.95104457
],
[
0.40991177,
1.19790755,
6.28562344
],
[
1.78378696,
7.4652281,
3.0581811
],
[
8.64848019,
4.60690401,
2.99695485
],
[
10.60795802,
3.26899006,
9.69008774
],
[
3.12187686,
2.23731751,
1.64474335
],
[
7.85661424,
3.0238077,
11.20064808
],
[
0.03117258,
2.40016972,
1.41078222
],
[
3.91963803,
10.5765678,
4.06115274
],
[
8.08382533,
2.0343972,
5.45384144
],
[
5.34824719,
8.21966586,
10.43281233
],
[
6.75392489,
2.58747553,
7.99099348
],
[
4.01929186,
3.43697932,
6.91171868
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3859"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236031813444157094010257
|
12360318134441570940102575732561786374578722326692886915110859715437892589343808114574723455271428187761951866963626492394536933202758637070636812223296750
| 2025-04-16T17:47:42
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.790987
|
[
[
0.74776813,
0.23404366,
0.11922243
],
[
-0.80919949,
-0.62072585,
-0.2423439
],
[
0.81655288,
-0.45205224,
-0.57968121
],
[
-0.30149699,
-0.80235622,
-1.16334485
],
[
0.19630891,
0.51896566,
-1.37710655
],
[
-0.38431894,
-0.22627174,
0.22240131
],
[
-0.59224233,
-0.25203208,
0.649888
],
[
1.15127087,
-0.22797397,
-0.66832207
],
[
0.44358423,
-0.69908951,
0.59848159
],
[
0.38478484,
0.03726515,
0.12969476
],
[
-1.28082977,
-0.87242254,
0.06687762
],
[
0.04997165,
-0.81429101,
0.46978143
],
[
0.93569095,
-0.68698057,
-1.48051896
],
[
-0.75417006,
-0.6220907,
-0.41496347
],
[
0.79775979,
0.4216299,
0.51402134
],
[
-1.94866253,
-0.47420635,
0.07553702
],
[
0.28759139,
1.30784765,
0.30488701
],
[
0.54149157,
-0.03391587,
1.06117642
],
[
0.42342832,
-1.00789819,
0.39890606
],
[
0.39625298,
0.25006558,
0.03885344
],
[
-0.25116098,
0.53609027,
-1.24687471
],
[
-0.89950503,
0.96089814,
0.98579542
],
[
-0.95767949,
0.87539112,
-0.16109
],
[
-0.07015038,
1.24337652,
0.1976687
],
[
-0.45138352,
-0.66538201,
-0.29217397
],
[
-1.15547394,
-0.43384257,
-0.67995164
],
[
-1.63668257,
-1.08189766,
0.63372823
],
[
-0.32250339,
0.92771407,
0.2524776
],
[
-0.43818703,
0.28197542,
-0.43796429
],
[
-0.54465725,
-0.14965863,
0.35582084
],
[
-0.66841874,
0.55201545,
0.46991577
],
[
0.00515423,
-0.04437413,
0.86840915
],
[
-0.09009333,
0.47497892,
0.33376847
],
[
-0.20838112,
0.24061702,
-0.31240293
],
[
-0.3944758,
0.21497695,
-0.08475846
],
[
-0.28280382,
0.76563036,
-0.30848046
],
[
0.10577832,
0.23206294,
-1.91119582
],
[
0.77169578,
-0.85403076,
0.73725921
],
[
0.65726297,
-0.55502271,
-0.07998391
],
[
0.7898351,
0.19171064,
0.22058487
],
[
-0.11967471,
0.15988635,
0.62689534
],
[
0.03249179,
0.10338273,
-0.00511921
],
[
0.63746813,
0.53735112,
0.06782588
],
[
0.20072349,
-0.62935657,
-1.44661497
],
[
-0.56854565,
-0.40941677,
-0.92551337
],
[
-0.71784985,
0.13480628,
-0.6159934
],
[
0.25140576,
-0.12151485,
-0.07395396
],
[
0.29466135,
-0.67134563,
0.69783712
],
[
0.74327637,
-0.01120835,
-0.23825453
],
[
0.13248341,
0.31273862,
0.2189633
],
[
0.80899543,
0.58254787,
0.59367931
],
[
0.88254013,
0.56496111,
0.44523463
],
[
-0.0013195,
-0.16657252,
0.10229065
],
[
-0.26357696,
-0.77010763,
-0.10300992
],
[
0.8851756,
1.43815255,
0.80282599
],
[
0.42005001,
0.36339102,
-0.09468254
],
[
-0.4808542,
0.31971857,
0.05323987
],
[
0.45935781,
0.49897235,
-0.61812366
],
[
-0.48301933,
-0.18487211,
0.51074609
],
[
0.27139152,
0.35334938,
0.54707569
],
[
0.78497496,
0.44307367,
-0.05192399
],
[
0.47362667,
0.07091342,
1.07433976
],
[
0.8753715,
-0.05560862,
0.6538645
],
[
-0.25482779,
-0.29583183,
0.33055794
],
[
-0.09240693,
0.59053996,
-0.08648254
],
[
-0.92074078,
-1.07109229,
-0.08991947
],
[
0.55752179,
0.31212484,
0.51806489
],
[
0.61892844,
-0.5067809,
-0.58321769
],
[
0.43247583,
1.57154793,
-0.42874873
],
[
0.01154359,
-0.00702354,
1.17052867
],
[
0.35655008,
-0.54479423,
-1.01434681
],
[
-0.01652695,
-1.26890852,
-0.33996634
],
[
0.24277948,
0.60304309,
-0.00869823
],
[
0.48905998,
0.07885213,
-0.37863432
],
[
0.4086397,
-0.26450999,
-0.07607683
],
[
0.3169228,
0.20041516,
-0.23744164
],
[
0.30968823,
-0.2667628,
0.14965224
],
[
0.17724648,
0.17177556,
-0.36962356
],
[
0.23927609,
-0.45856778,
-0.84032934
],
[
-0.66373505,
0.16885893,
0.23700889
],
[
0.15560821,
0.65731812,
0.12884734
],
[
-0.270638,
0.24940337,
0.52070642
],
[
0.2215801,
-0.31814467,
0.29677114
],
[
-0.17634455,
-0.52260167,
1.06217811
],
[
-1.1529776,
-0.09027613,
-0.20087997
],
[
-0.15516209,
-0.06492571,
-0.04178156
],
[
-0.76545459,
0.3468831,
-0.3459705
],
[
-0.66050884,
-0.65551628,
-0.22866304
],
[
-0.02269397,
-0.31008249,
0.3465249
],
[
-1.11872919,
-0.45865981,
-0.29788459
],
[
0.78300505,
0.35485211,
0.4380121
],
[
0.51629755,
-0.02422783,
0.7732013
],
[
-0.30140083,
-0.50630397,
0.41341443
],
[
0.0305893,
-0.48055923,
-0.86696758
],
[
0.01035586,
1.59644953,
-0.49152542
],
[
0.0714455,
-0.3166262,
0.00895292
]
] |
[
[
0.03424480160158882,
-0.003910989686562278,
-0.003318420373245282
],
[
-0.003910989686562278,
0.028194539605405286,
0.0031470602395148872
],
[
-0.003318420373245282,
0.0031470602395148872,
0.02808748321238767
]
] | true
| null | null | null | null | null | 2.061757
| 0.957789
| null |
CO_5281761229123698666897278
|
5281761229123698666897278343262200582486112254757757701782019106896906453595235211059585256025858157006232402280542451869413677492462928558427815196612016
|
5798448483695731290137799337852096477268198355672860662659784007609877465863861109383723949476832739563178080817720982391838036914964174787846553017821266
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.16213576,
1.45825826,
8.49509676
],
[
1.00809395,
10.3974911,
6.50033622
],
[
1.80977707,
5.62397663,
4.11378337
],
[
2.32389057,
7.06598559,
1.2397997
],
[
11.32402202,
5.04943436,
10.33542102
],
[
9.30252419,
8.50721122,
4.68243371
],
[
7.60348692,
0.55460566,
8.17815313
],
[
5.74955315,
2.69121264,
6.27485991
],
[
9.64972305,
2.43092288,
0.0376549
],
[
9.58509827,
0.71587287,
5.32886289
],
[
1.43004212,
10.00172812,
9.79161446
],
[
6.10706291,
6.3721965,
4.47088289
],
[
4.45074688,
10.85687505,
6.04006448
],
[
6.12135741,
2.72933578,
10.17324234
],
[
5.1552987,
6.50838326,
9.52950382
],
[
10.96820228,
5.99018443,
7.10670672
],
[
7.25581936,
4.88713389,
1.1901919
],
[
3.87763293,
0.93145078,
2.96221641
],
[
8.43699271,
8.04028315,
8.25022947
],
[
10.16613883,
5.90963268,
2.00561357
],
[
2.34583875,
2.14827335,
6.07194255
],
[
4.14597414,
9.49416162,
0.22996179
],
[
0.79435369,
2.56210934,
3.07283588
],
[
9.34664622,
10.2914866,
11.14060157
],
[
2.87755328,
7.74980184,
6.7537111
],
[
2.68826197,
1.22363855,
11.23754911
],
[
2.91534243,
4.39029704,
8.49086733
],
[
3.58149715,
4.21197761,
0.46876358
],
[
7.13907536,
8.08362627,
0.46316848
],
[
7.40426639,
10.91791074,
2.26764377
],
[
3.6310585,
8.44302966,
3.86022031
],
[
8.77121979,
3.76987213,
4.70107241
],
[
1.02513337,
5.29732969,
8.44816749
],
[
7.86058717,
7.13870545,
4.96323097
],
[
6.09597128,
0.41447044,
6.77458036
],
[
10.58050538,
10.1213854,
5.47150568
],
[
3.82599306,
8.31117045,
1.93555842
],
[
0.21401783,
4.81169143,
3.04347863
],
[
10.30483021,
2.26692956,
4.22178934
],
[
3.5390843,
6.31818026,
8.07055333
],
[
9.82873618,
7.68617587,
6.57245799
],
[
8.0437586,
9.93052212,
7.82611056
],
[
1.20663357,
6.35642554,
5.9180332
],
[
8.23716933,
8.82628594,
10.27369434
],
[
9.40406813,
1.24174623,
7.39423339
],
[
2.04770546,
8.95782248,
8.10581395
],
[
3.55122346,
6.17020364,
11.11388377
],
[
2.77254499,
0.22707706,
6.73127269
],
[
9.81565599,
4.58799307,
0.35066989
],
[
1.89919362,
3.58708138,
4.65434141
],
[
1.96965324,
3.90460689,
10.41033462
],
[
4.12657953,
2.13515419,
10.41077035
],
[
8.67270719,
0.59983606,
1.12152428
],
[
5.5454114,
3.88838331,
0.67551543
],
[
8.45652055,
9.29416797,
1.37711352
],
[
11.10089036,
9.62838021,
10.94428028
],
[
2.92755353,
5.18366065,
2.13311555
],
[
2.22897998,
8.62788556,
11.24641935
],
[
6.72905765,
4.25261694,
5.28069565
],
[
10.14936226,
7.45407744,
3.30899052
],
[
8.28182748,
10.41286768,
4.10989167
],
[
1.13271063,
0.80197078,
9.94447809
],
[
3.24307779,
10.79021617,
10.1741682
],
[
10.11194098,
6.49493225,
8.93789981
],
[
9.9621148,
4.53520019,
6.12628293
],
[
8.45203178,
6.74951202,
1.29382398
],
[
5.99358998,
9.73429327,
1.13742145
],
[
6.14941923,
5.66796248,
2.69578887
],
[
5.54017047,
8.09251985,
3.9644157
],
[
2.04892055,
9.04766175,
5.29131722
],
[
9.57016966,
0.82644567,
10.05794162
],
[
6.53446004,
6.24471141,
11.08628544
],
[
4.45357553,
8.88022491,
6.45312915
],
[
0.05138031,
10.63964734,
8.28447973
],
[
4.75115231,
4.46604132,
9.51779937
],
[
1.86726457,
1.13189014,
3.92401214
],
[
1.57288726,
2.83336542,
7.79206548
],
[
0.44189181,
6.26254254,
0.64458564
],
[
3.27301659,
11.23709422,
1.39059206
],
[
5.86900729,
0.84699441,
2.55617821
],
[
4.36646964,
1.56604704,
5.10254004
],
[
6.78675532,
6.98307559,
8.26105169
],
[
6.7292072,
0.83743771,
9.94568061
],
[
3.70332314,
6.56361199,
4.80938201
],
[
0.49142427,
1.07582642,
6.35351283
],
[
1.79228911,
7.40629381,
3.16051879
],
[
8.80040936,
4.43659514,
2.82040849
],
[
10.78357988,
3.15627621,
9.75459322
],
[
2.79397189,
2.48375247,
1.61191189
],
[
7.81839513,
3.27206184,
11.20149428
],
[
11.08998216,
2.0894348,
1.38569191
],
[
3.9721803,
10.51353459,
4.02969114
],
[
7.97045142,
1.97307612,
5.1933984
],
[
5.2728684,
8.3366974,
10.46450743
],
[
6.58363845,
2.48468681,
8.12360429
],
[
3.97095319,
3.45406451,
6.91159972
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1509"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236028448238857709439793
|
12360284482388577094397936322883211992427182653380289331029283585468543798381421828479774171553147298744327454245275335081937096966644326304711822925001854
| 2025-04-16T16:48:35
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.173006
|
[
[
0.07447455,
0.92834069,
-0.69663843
],
[
0.67023169,
-0.11510487,
-0.26708584
],
[
0.89732032,
0.59687427,
0.52831781
],
[
-0.02594673,
0.28840597,
1.22231612
],
[
0.38618784,
0.19605294,
0.88535921
],
[
0.41226139,
-0.26908435,
-0.66044204
],
[
-0.65434502,
-0.32347538,
-0.75769411
],
[
0.07623708,
0.92951036,
1.37271294
],
[
-0.67470743,
-0.02532228,
-1.1312862
],
[
0.00093057,
0.28958998,
1.29898301
],
[
0.67554244,
-0.70849431,
-0.04692977
],
[
-0.04282142,
0.56983236,
1.43089262
],
[
0.21467721,
-0.00041433,
1.13444162
],
[
-1.10994775,
-0.68987399,
0.44249409
],
[
0.26799525,
0.74005438,
-0.49706933
],
[
-0.06201243,
-0.49451319,
-0.57229623
],
[
-0.30623878,
0.04206927,
-0.87516171
],
[
-0.16066318,
-0.5520944,
-1.36175644
],
[
-0.28982478,
-1.07736044,
0.5398676
],
[
0.1826004,
1.42712479,
-0.33486992
],
[
-0.12118846,
0.04683198,
0.88342889
],
[
0.58155497,
-1.96278088,
0.74801134
],
[
1.20599791,
0.13608017,
-0.11648079
],
[
1.23053689,
-2.22892766,
0.65043487
],
[
0.41281571,
-0.9020362,
-0.06540837
],
[
1.12764174,
1.24203718,
0.38131981
],
[
0.00623464,
0.37335486,
0.52954624
],
[
-0.89804728,
0.03779444,
-0.40854602
],
[
-0.87872823,
-1.25582819,
-0.39280855
],
[
0.02264039,
-0.46223922,
-1.15251139
],
[
0.08221162,
-0.61257412,
0.89260743
],
[
-0.25090848,
1.30003448,
0.0702093
],
[
-1.15078701,
-0.05619524,
0.10512874
],
[
-0.38921664,
-0.24273004,
0.05477488
],
[
-0.39984976,
-0.09621662,
-0.05012744
],
[
-0.37162974,
0.27300307,
-0.08015477
],
[
0.3122705,
0.4770909,
-0.88509212
],
[
-0.3398685,
-0.41270679,
0.17844659
],
[
-0.01258291,
0.23749438,
-0.53616508
],
[
0.26012009,
-0.49495335,
0.37069325
],
[
-0.48036966,
0.79934114,
0.15159798
],
[
0.48325964,
0.34821808,
0.2107913
],
[
-1.00384165,
-0.45055057,
0.0369159
],
[
0.7077525,
-0.13470278,
-0.71493782
],
[
-0.52677173,
-0.01445129,
-0.52945821
],
[
-0.81832243,
1.0274227,
0.28238184
],
[
0.14570831,
-1.26953243,
0.11308819
],
[
0.84097158,
0.08538876,
-0.44926258
],
[
0.34965384,
-0.41129533,
-0.40074122
],
[
-0.256204,
0.62515015,
0.02622977
],
[
-0.15077963,
0.21147081,
-0.09856111
],
[
0.1140852,
0.31692645,
-0.05417958
],
[
-0.38475965,
-0.16497773,
0.08568414
],
[
0.9587343,
0.32205993,
0.19574814
],
[
0.05354767,
0.91230159,
-0.04258303
],
[
-0.92011476,
0.76421249,
0.44269631
],
[
0.84995893,
-1.23870129,
-1.36596947
],
[
-0.79364668,
0.28499366,
-0.40797712
],
[
0.24287293,
-0.87548157,
0.04706811
],
[
-0.67450242,
-0.44268165,
0.21189247
],
[
0.03146942,
0.35764625,
-0.15272251
],
[
-0.30894961,
-0.45096359,
-0.47840331
],
[
-0.57497028,
0.64726093,
-0.90784844
],
[
0.67047628,
-0.06587336,
0.68089398
],
[
-0.31218855,
-0.59941379,
-0.31607369
],
[
-0.12067689,
0.07555746,
0.42080386
],
[
-0.23394477,
0.61547171,
1.09959375
],
[
-0.354083,
-0.25770247,
-1.07543525
],
[
-0.15661191,
0.59486122,
-0.29624019
],
[
-0.20181715,
-0.46723459,
-0.49672649
],
[
-0.20324612,
0.73709254,
0.16430083
],
[
0.31391362,
0.32240902,
0.43275306
],
[
0.40684849,
0.3045641,
0.21624482
],
[
0.47371151,
-0.69295257,
0.93187962
],
[
-0.25841716,
0.56987289,
-0.53534091
],
[
-0.32365294,
-0.19290358,
0.47640408
],
[
-0.03915651,
-0.37118017,
-0.16523982
],
[
-0.45596016,
-0.89551494,
-0.33276646
],
[
-0.09851967,
0.00669619,
-0.34600707
],
[
1.18386977,
0.01204734,
0.36619043
],
[
-0.34914359,
-0.38076364,
-0.64521529
],
[
0.05622371,
0.5551434,
-0.03581287
],
[
0.01856865,
0.40745336,
-0.33574764
],
[
-0.16372693,
-0.33002629,
0.00070978
],
[
-0.40242582,
0.43478983,
-0.72038899
],
[
-0.89826562,
1.05302047,
-0.07227717
],
[
0.68481091,
-0.75665105,
0.7003711
],
[
-0.21586024,
0.50455098,
0.47871932
],
[
0.11041509,
-0.03643807,
0.74631929
],
[
0.13368704,
0.1900297,
0.25932814
],
[
0.60254596,
-0.14538673,
1.25598604
],
[
0.31081275,
1.02087878,
-0.31929544
],
[
0.25879706,
0.31517188,
-0.27664065
],
[
-0.23842669,
-0.38377509,
0.08596525
],
[
0.40493962,
0.16907497,
-0.7808883
],
[
0.53232929,
-0.75443211,
-0.72371576
]
] |
[
[
0.026375403155552025,
-0.0010505728133515903,
0.0013444598504529623
],
[
-0.0010505728133515903,
0.023991600395970526,
0.008255365518562933
],
[
0.0013444598504529623,
0.008255365518562933,
0.026635386283874057
]
] | true
| null | null | null | null | null | 2.627814
| 0.967597
| null |
CO_8246463939329163825510912
|
8246463939329163825510912658829660477303488824403347117341755443740988104128113023505232072046460510411511703462246507214146061427416558102984525306822634
|
11031150131201400180219943079933928708965488544687891380354428556147201828814244838061627997905387859476488941803017641096153193121938450571783006892213451
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.31844958,
1.47291937,
8.68346403
],
[
1.06317313,
10.30541312,
6.49033381
],
[
1.95252375,
5.60537759,
4.07784513
],
[
2.25677159,
7.08274505,
0.93454896
],
[
10.81847671,
5.28806609,
10.11733022
],
[
9.27681551,
8.53191327,
4.81672504
],
[
7.57956842,
0.28853251,
7.92535176
],
[
5.85782106,
2.39111401,
6.12005576
],
[
9.72683594,
2.51734425,
0.20071739
],
[
9.7451224,
0.53587678,
5.37049435
],
[
1.28881949,
9.99104503,
9.7850423
],
[
6.01168112,
6.45377732,
4.52759319
],
[
4.38906405,
10.4167178,
5.88231747
],
[
6.20307565,
2.82866377,
10.07636437
],
[
5.22477174,
6.43366884,
9.65716441
],
[
11.01437281,
6.0502187,
7.07871491
],
[
7.32850194,
4.96062291,
1.30166902
],
[
3.82771481,
1.04937872,
3.03414977
],
[
8.28991066,
7.95787811,
8.15216269
],
[
10.17686871,
5.9998712,
2.13219106
],
[
2.36670891,
2.11657146,
5.96796628
],
[
4.22650742,
9.6992921,
0.20965176
],
[
0.41943789,
2.76879095,
3.2953128
],
[
9.07231859,
10.68936356,
10.92987192
],
[
2.93142427,
7.62414431,
6.91524342
],
[
2.99898794,
1.19131443,
11.08316482
],
[
2.8782113,
4.17990728,
8.60102863
],
[
3.75415906,
4.22166121,
0.7498332
],
[
7.27501638,
8.22096955,
0.3731493
],
[
7.43764902,
11.02508388,
2.37023728
],
[
3.52819218,
8.46696922,
3.6456462
],
[
8.60876762,
3.76762695,
4.8759352
],
[
1.03497557,
5.39548349,
8.7134827
],
[
7.76981979,
7.30951055,
5.02464938
],
[
5.92613916,
0.31105668,
6.5235882
],
[
10.70512807,
10.03528648,
5.41212207
],
[
3.86741344,
8.2346416,
1.74412651
],
[
0.23147338,
4.84824962,
3.1354892
],
[
10.10310868,
2.2398721,
4.32860888
],
[
3.63938493,
6.17623764,
8.16711702
],
[
9.95080032,
7.65633259,
6.62447797
],
[
7.84871981,
9.67915155,
7.28863744
],
[
1.39852671,
6.4369041,
6.00040414
],
[
8.22799761,
8.73372079,
10.05992621
],
[
9.45508849,
0.9109878,
7.40719247
],
[
1.72056376,
8.7142428,
8.04525659
],
[
3.52322712,
6.14117223,
11.06290793
],
[
2.80297333,
0.12225911,
6.6771529
],
[
9.68524606,
4.69712791,
0.49535336
],
[
1.77947392,
3.65698992,
4.81381232
],
[
2.71938005,
3.29177787,
10.4406875
],
[
4.91351475,
1.49182602,
10.58758624
],
[
8.71947807,
0.80398177,
1.1923129
],
[
5.60201067,
3.81491027,
0.97540774
],
[
8.57409172,
9.50922064,
1.28724129
],
[
10.9033815,
9.64905449,
10.56845572
],
[
2.85056266,
5.25216535,
2.27959894
],
[
2.34555528,
8.69289113,
11.11614639
],
[
6.65803496,
4.37361609,
5.35053871
],
[
10.28377549,
7.58928929,
3.43733994
],
[
8.490107,
10.5300541,
4.14876846
],
[
1.24845967,
0.82406374,
10.15202006
],
[
3.35559497,
10.71345529,
10.11087215
],
[
9.71019305,
6.24296734,
8.76452867
],
[
9.91828858,
4.76639724,
6.05209884
],
[
8.45449006,
6.78751327,
1.31437205
],
[
6.18477752,
9.86796374,
1.02391079
],
[
6.27864217,
5.88618357,
2.77582501
],
[
5.41593911,
8.37326591,
4.2980123
],
[
2.41830935,
9.10507832,
5.47809246
],
[
10.01289611,
0.95970532,
10.20175191
],
[
6.61641302,
6.07197733,
11.07429786
],
[
4.50218271,
8.81619562,
6.98209117
],
[
0.21295557,
10.85178355,
8.18687587
],
[
4.96334699,
4.30655523,
9.65113493
],
[
1.87831587,
1.43662561,
3.71077413
],
[
1.46617263,
2.76088009,
7.83107222
],
[
0.31321145,
6.47763191,
0.53084272
],
[
3.38168182,
11.20949929,
1.3592663
],
[
5.793608,
0.77030649,
2.70202137
],
[
4.29909812,
1.88883207,
4.9741641
],
[
6.74171514,
6.78735952,
8.30108602
],
[
7.51715664,
11.26899994,
9.80891967
],
[
3.78666569,
6.54485161,
4.83751522
],
[
0.45473657,
0.96051538,
6.11304254
],
[
1.86857868,
7.33080841,
3.0427796
],
[
8.64471142,
4.62276946,
2.99535965
],
[
10.68657253,
3.30331951,
9.72935665
],
[
3.22006226,
2.40197475,
1.49083151
],
[
7.80715338,
3.15449555,
11.20463993
],
[
11.23508278,
2.48625347,
1.41320324
],
[
3.78376238,
10.48261217,
3.94723331
],
[
7.79976153,
1.93900363,
5.48557302
],
[
5.39400192,
8.32119472,
10.48457728
],
[
6.56610075,
2.1976583,
8.17735383
],
[
3.85980678,
3.27272247,
7.11044309
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4070"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236095274730501446140474
|
12360952747305014461404748158804623389850885022928414535556771955672350326139521323821982446104065117623667925197640810390579488612679645716627119742050816
| 2025-04-17T17:35:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.811427
|
[
[
0.55580629,
0.42451943,
-0.35434839
],
[
-0.13353193,
-0.55743172,
-0.1952208
],
[
-0.18373867,
-1.29785704,
0.53635269
],
[
-0.17012375,
0.53632039,
0.95292793
],
[
0.18127365,
0.55237967,
-0.46698094
],
[
0.31825777,
-0.30074098,
-1.47936449
],
[
-0.57290056,
0.20034355,
-1.87583202
],
[
0.00149609,
-0.40928882,
0.08420156
],
[
0.14143902,
0.11810462,
0.25044242
],
[
0.72649593,
0.2844247,
0.29341181
],
[
-0.76043324,
0.16144453,
-0.89816039
],
[
-0.28537794,
0.80181667,
0.91882794
],
[
0.46549206,
0.13484981,
-0.58512999
],
[
1.06349801,
0.19982913,
0.00501111
],
[
-0.20973031,
-0.0077981,
0.92164613
],
[
0.03286712,
-0.02576152,
-0.56722939
],
[
0.37710927,
-0.23687867,
-1.298348
],
[
-0.12779601,
1.15524957,
-0.62052848
],
[
0.74545453,
-1.47484975,
-0.66833008
],
[
0.66268193,
-0.12002109,
-0.33030652
],
[
-1.17706798,
-0.0423889,
-0.79244864
],
[
0.32782426,
-0.89092232,
-0.66196216
],
[
0.24465412,
0.74309758,
-1.0042717
],
[
0.75882921,
-0.8676317,
1.54008039
],
[
0.38524258,
0.14845387,
0.79178401
],
[
-0.65733748,
-0.52683624,
0.15189615
],
[
-0.70065057,
0.75749161,
0.81888308
],
[
-0.22113863,
1.4320463,
-0.38263751
],
[
0.53418818,
0.09334441,
0.49555337
],
[
1.31798658,
-0.41732379,
-0.12469955
],
[
0.472364,
-0.33155273,
1.11530761
],
[
0.1731312,
0.45310617,
0.24039942
],
[
-0.42812183,
-0.08038013,
0.56638248
],
[
-0.45962999,
0.26455939,
-0.26475127
],
[
-0.59406488,
-0.46430175,
0.37051109
],
[
0.1877137,
-0.19563443,
0.49186147
],
[
1.10374839,
0.45709015,
-1.5810085
],
[
0.33339926,
-0.05156904,
0.171996
],
[
-1.46536883,
-0.52853169,
0.29577912
],
[
0.22856366,
0.75690473,
-0.36414523
],
[
0.85845742,
0.5234934,
-0.20351072
],
[
0.2565141,
1.1619989,
-0.25492156
],
[
-1.05387681,
-0.19889009,
0.27353753
],
[
-0.39385136,
-0.22441153,
0.62497141
],
[
-0.87471923,
-0.92141775,
0.96186787
],
[
-0.49045762,
0.03163693,
0.39185909
],
[
0.28457136,
-0.72421363,
0.26383284
],
[
-0.12412599,
0.71471375,
-0.16824122
],
[
0.30204336,
-0.66195926,
-1.28262959
],
[
0.77429887,
0.15026859,
0.55070543
],
[
-0.35477254,
0.33266337,
0.12698832
],
[
-0.06892842,
-0.83963777,
-0.00006918
],
[
0.32999321,
0.29750994,
-0.29164171
],
[
0.98436796,
0.14442649,
0.0338101
],
[
0.08622559,
0.02604928,
-0.46329021
],
[
-0.03927989,
0.25163763,
-0.74677173
],
[
-0.35037794,
-0.27257379,
-0.92828604
],
[
0.57974182,
-0.44044009,
-0.07810451
],
[
-0.79800925,
-0.77577554,
-0.16887889
],
[
-0.14147941,
1.48175553,
1.62005128
],
[
-0.11173971,
0.39711705,
0.30274176
],
[
0.23914542,
0.16855297,
0.17832353
],
[
-0.63548443,
-0.31170747,
0.89880858
],
[
0.15716166,
-0.76993236,
0.89225603
],
[
0.02012242,
0.39029828,
0.20157086
],
[
-0.35910039,
0.27910493,
-0.61646562
],
[
-0.8887299,
-0.20691229,
-0.18999565
],
[
-0.66683365,
-0.18129606,
0.56834872
],
[
-0.61742694,
0.38497322,
-0.06705281
],
[
-0.28031263,
0.30483928,
0.25515403
],
[
-0.33599012,
1.04972334,
0.19810351
],
[
0.52939178,
-0.00167979,
-0.00346267
],
[
0.12440243,
-0.40725764,
-0.22256162
],
[
-0.00063437,
-0.44070905,
-0.24181418
],
[
0.13203448,
-0.18183145,
-0.39391545
],
[
0.03104457,
-0.74958674,
0.07764524
],
[
0.69489512,
-0.87906874,
-0.17920719
],
[
0.06522726,
-0.0710258,
-0.26546032
],
[
-0.30431912,
-0.44596773,
-1.026693
],
[
-0.16371295,
0.64554056,
0.22214874
],
[
0.47031136,
0.73548915,
1.12096296
],
[
0.07914856,
-0.09878069,
-0.65504204
],
[
-0.05991141,
0.14682185,
0.37158734
],
[
0.31080126,
0.33087678,
-0.01380321
],
[
0.49886667,
-0.16991241,
-0.40169395
],
[
-0.48760199,
0.10297513,
-0.18213895
],
[
-0.63869525,
-1.17754549,
0.5720201
],
[
-0.06700588,
-0.90572937,
-0.01288322
],
[
-0.85860366,
0.56224031,
0.06736872
],
[
-0.37211361,
0.08472022,
-0.05371493
],
[
0.25468982,
0.05328725,
0.52025949
],
[
-0.00702809,
-0.71309245,
1.49317815
],
[
0.67824522,
0.24988389,
-0.51725037
],
[
-1.05878832,
0.77350656,
0.16112015
],
[
0.41566872,
0.36460954,
0.14095589
],
[
0.27455426,
-0.20650829,
-0.06351938
]
] |
[
[
0.019591195335459985,
-0.006864130375656522,
0.005731876255574432
],
[
-0.006864130375656522,
0.011601477919905496,
0.006764980139697717
],
[
0.005731876255574432,
0.006764980139697717,
0.01894774029023205
]
] | true
| null | null | null | null | null | 2.200041
| 0.936932
| null |
CO_8614696931168706535071258
|
8614696931168706535071258588212619478078089259317101935185391477525895901237777824155301741317142981006450080457710837520836923232146935708559737577639218
|
12891123824301970691852890383185325960610427967856993289988374518391644121379759680191011432428477439483973738854688039779048948453470747373854868469817663
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.12343161,
1.62044146,
8.84190815
],
[
1.1009821,
10.47765141,
6.44804275
],
[
1.86018892,
5.72582318,
4.10632377
],
[
2.17746961,
6.98676925,
0.92700031
],
[
10.67705321,
5.37491854,
10.34373226
],
[
9.11363825,
8.57989517,
5.0614208
],
[
7.64013699,
0.2900458,
7.81282768
],
[
5.85831616,
2.48916958,
6.09755742
],
[
9.62637703,
2.44391108,
0.21373346
],
[
9.69854469,
0.61273736,
5.22225816
],
[
1.48899499,
10.04178647,
9.82133674
],
[
6.00909164,
6.37173686,
4.53084896
],
[
4.55487441,
10.19684146,
5.96269917
],
[
6.18446516,
3.00764281,
9.94722142
],
[
5.13884412,
6.51141448,
9.46174392
],
[
10.87644765,
5.92821156,
7.20838536
],
[
7.27156664,
5.08217415,
1.28186066
],
[
3.99524953,
0.87835824,
3.01176144
],
[
8.23145607,
7.96417439,
8.21738522
],
[
10.0518828,
6.12310159,
2.27074138
],
[
2.48419262,
2.12825415,
5.84605997
],
[
4.20963251,
9.51664591,
0.34904874
],
[
0.50688253,
2.8322063,
3.35450518
],
[
9.2154115,
10.56663257,
10.82002002
],
[
2.76138391,
7.58488798,
6.8650091
],
[
3.36016939,
1.16230783,
10.98540768
],
[
2.9559489,
4.11752201,
8.51275897
],
[
3.66791206,
4.08127674,
0.82711615
],
[
7.22989598,
8.15415692,
0.2707714
],
[
7.43812305,
10.91926803,
2.26926616
],
[
3.44769073,
8.44202212,
3.69074983
],
[
8.60613089,
3.84563533,
4.866693
],
[
0.80984889,
5.42615292,
8.74124814
],
[
7.66583672,
7.22509124,
5.09057388
],
[
6.00138233,
0.26684786,
6.42529222
],
[
10.64166502,
10.11012734,
5.42687439
],
[
3.73544695,
8.07263796,
1.79998369
],
[
0.13404377,
4.89439217,
3.14693375
],
[
10.17059032,
2.37608242,
4.26713893
],
[
3.45825973,
6.09117129,
8.15064646
],
[
9.68123336,
7.54002715,
6.73758575
],
[
7.9413194,
9.59684599,
7.15317396
],
[
1.22080038,
6.44974876,
6.03219905
],
[
8.46043241,
8.7147967,
10.01350621
],
[
9.42137673,
1.10345988,
7.10400552
],
[
1.67864771,
8.89448701,
7.96337407
],
[
3.31620891,
5.96200297,
11.02801574
],
[
2.96599345,
0.05861796,
6.48389036
],
[
9.44897903,
4.81653425,
0.68915779
],
[
1.61078925,
3.77067958,
4.91356845
],
[
2.9670249,
3.16956736,
10.35040152
],
[
5.19440695,
1.5202403,
10.47937203
],
[
8.60234524,
0.76163406,
1.07255898
],
[
5.55839042,
3.96556746,
0.72684464
],
[
8.56044822,
9.54458118,
1.12560213
],
[
11.09938999,
9.84348046,
10.79104696
],
[
2.90780295,
5.10111784,
2.40299452
],
[
2.21838809,
8.70424028,
11.19459164
],
[
6.6939493,
4.51031132,
5.43428482
],
[
10.00074812,
7.51398992,
3.60591211
],
[
8.47924275,
10.50715821,
4.05551277
],
[
1.46679926,
0.85285236,
10.14010703
],
[
3.5839824,
10.6419256,
10.01642776
],
[
9.66107072,
6.38531782,
8.90015835
],
[
9.84999677,
4.53716666,
6.22573033
],
[
8.29595871,
6.91531615,
1.47477731
],
[
6.12270189,
9.62729484,
1.29201363
],
[
6.15665123,
5.98011053,
2.66688197
],
[
5.28878144,
8.38824108,
4.63702011
],
[
2.38300387,
9.01307047,
5.38835901
],
[
10.0691649,
0.97677997,
10.16392685
],
[
6.57623662,
6.15244366,
11.01812402
],
[
4.34248543,
8.83800172,
7.30196564
],
[
0.38116983,
11.0531499,
8.23183425
],
[
4.99772289,
4.46482442,
9.3208741
],
[
2.08307088,
1.63412609,
3.70333877
],
[
1.42016966,
2.90714165,
7.81060958
],
[
0.22166765,
6.39798721,
0.60542312
],
[
3.53103035,
11.13709122,
1.29393705
],
[
5.95933588,
0.73092667,
2.70713541
],
[
4.37532368,
1.85349667,
4.80660174
],
[
6.60736411,
6.90811872,
8.27383731
],
[
7.6726792,
11.1624369,
9.6209299
],
[
3.65456188,
6.46795965,
4.88235509
],
[
0.51476903,
1.04466143,
5.90416345
],
[
1.70968626,
7.40334235,
3.03842067
],
[
8.64785435,
4.85891764,
3.12501889
],
[
10.72243135,
3.43872997,
9.97810544
],
[
3.64116854,
2.20570749,
1.43977443
],
[
7.82681661,
3.22279892,
11.03490966
],
[
11.12573743,
2.48546232,
1.50528971
],
[
3.86433011,
10.41258557,
3.77443748
],
[
7.6770259,
2.05187428,
5.2972752
],
[
5.44042215,
8.26584386,
10.48978117
],
[
6.58638529,
2.19903405,
8.03959374
],
[
3.92457896,
3.20221426,
6.98469209
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5524"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236272579458351908944647
|
1236272579458351908944647597032881983394565541527920199341352723716688377639044965329874701340976574195111987526690323114738205196481636443640581757354820
| 2025-04-16T16:04:57
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.644054
|
[
[
-0.20955979,
-0.28465379,
0.03312528
],
[
0.54395973,
0.20979594,
0.58621578
],
[
0.11771228,
1.67757026,
-0.95374663
],
[
0.38012041,
0.88469806,
-0.80829045
],
[
0.46559972,
-0.3342433,
-1.28803885
],
[
0.12051554,
-0.25821743,
-1.34345119
],
[
-0.59136112,
-0.69982924,
0.04508237
],
[
-0.04975214,
0.51329657,
0.30642062
],
[
-0.05002751,
-0.00919136,
-0.27076959
],
[
0.08133695,
-0.61298148,
-0.67859242
],
[
1.99258268,
-0.11105576,
0.68684461
],
[
-0.37108444,
0.60105782,
0.11453756
],
[
0.51212543,
0.24332563,
0.86221341
],
[
-0.65685417,
-0.67371523,
-0.51680664
],
[
-0.70877342,
-0.2028606,
-0.69185788
],
[
-0.54403559,
-0.51494875,
0.86305363
],
[
-1.32129712,
-0.32413204,
-0.10128188
],
[
-0.27158485,
-0.43331114,
-0.70620001
],
[
1.20780847,
0.66848965,
0.15435682
],
[
1.04242367,
0.49823843,
1.29672439
],
[
0.51077775,
0.00466758,
0.43619748
],
[
-1.19670811,
0.63699726,
-0.53496084
],
[
-0.72760015,
0.99425678,
-0.70119687
],
[
0.54523433,
0.37422535,
-1.02590775
],
[
-0.173682,
-0.44789615,
1.24040867
],
[
1.66983964,
-0.00901117,
1.17578984
],
[
0.45464637,
-0.51674267,
0.07089417
],
[
0.4816823,
-0.12733038,
0.36995937
],
[
0.02196282,
1.05340546,
-0.422312
],
[
0.96491416,
-0.36973249,
0.88822063
],
[
0.94641591,
-0.27656556,
-0.63663253
],
[
-0.30025058,
-0.1500871,
1.69663777
],
[
0.154693,
0.4301241,
-0.20925602
],
[
-0.42369647,
-0.32757466,
0.28298391
],
[
0.78839555,
0.41544841,
0.18646842
],
[
-0.35490167,
0.48072125,
-0.11259169
],
[
-0.44992286,
-0.45250139,
-0.216266
],
[
0.14331208,
-0.16417485,
-0.11069684
],
[
0.35261105,
-0.13656586,
0.10445954
],
[
-0.30027535,
-0.8675537,
-0.09017793
],
[
-0.04360863,
0.15363509,
-0.35508778
],
[
-0.30682634,
0.31007159,
-0.13424373
],
[
0.26230055,
-0.39689649,
-0.58935636
],
[
-0.2032876,
0.22191796,
0.15914475
],
[
-0.26009033,
0.04520087,
0.08687742
],
[
-0.09227192,
-0.2435659,
-0.7812846
],
[
0.37791122,
0.33255302,
-0.65726804
],
[
0.07004743,
0.76137407,
-0.469474
],
[
-0.47857762,
0.35288982,
0.80741809
],
[
-0.0239691,
-1.96658795,
0.83308478
],
[
-0.0027052,
-0.32456926,
-0.39897582
],
[
-0.44550242,
-0.31728753,
0.26918337
],
[
-0.43981641,
-0.11206276,
0.62950142
],
[
0.73112087,
-0.39736279,
-0.20014756
],
[
-0.96881237,
-0.89602418,
-0.10897681
],
[
-0.17986414,
0.16995364,
-0.09051535
],
[
-0.57267271,
0.73763313,
1.40030454
],
[
0.41882945,
-0.56571252,
0.8887726
],
[
0.80429172,
-0.29565219,
-0.66167518
],
[
-0.39159249,
0.28464986,
0.66718901
],
[
-0.40271883,
0.10577781,
-0.2411889
],
[
0.29180257,
-0.43512191,
0.07172042
],
[
-0.69602451,
0.22573713,
0.15460804
],
[
-0.53997064,
-0.23075317,
0.03420474
],
[
0.31547059,
0.01940841,
0.29964876
],
[
0.69596801,
-0.92407926,
0.13926576
],
[
0.23379166,
0.54296421,
0.11520006
],
[
0.35231534,
-0.46874736,
-0.40848086
],
[
-0.98662419,
0.69763453,
0.14236951
],
[
0.35552955,
0.00281375,
-0.23986419
],
[
0.20818805,
-0.56954404,
-0.62410257
],
[
1.17668044,
0.45798052,
0.3621848
],
[
1.18635937,
0.48899731,
-0.45999741
],
[
-0.44823359,
0.30720629,
0.3002993
],
[
0.33211403,
0.85881399,
-0.39445773
],
[
0.21069928,
0.1483797,
0.78480992
],
[
-0.0899932,
0.07993135,
-0.53449531
],
[
-0.98982772,
-0.22854196,
-0.86544102
],
[
-0.0076778,
0.56123822,
0.13647669
],
[
0.14636242,
-0.22266449,
0.00846426
],
[
-0.7567686,
-0.35525761,
-0.06196206
],
[
-0.75200544,
-0.49522196,
0.28412966
],
[
-0.24605773,
-0.19114734,
0.4962284
],
[
-0.74941792,
-0.12007258,
0.54874777
],
[
0.47097649,
0.15981669,
-0.15987746
],
[
0.65346778,
0.06182959,
0.02036139
],
[
0.03203854,
0.53608332,
-1.60087126
],
[
-0.2510843,
0.17981455,
0.46862865
],
[
-0.12586291,
-0.28778447,
-0.58832913
],
[
-1.02893559,
0.67836054,
0.50279354
],
[
0.31028482,
-0.26313542,
0.34636395
],
[
-0.70114777,
-0.46547059,
-0.58038377
],
[
0.27681158,
0.12965674,
0.18359296
],
[
-0.30625033,
-0.46448737,
0.16225181
],
[
-0.82701064,
0.66958924,
0.26750761
],
[
-0.48463232,
-0.50869986,
-0.2787717
]
] |
[
[
0.02960367702551861,
-0.0056587210750042175,
0.00031470450476816744
],
[
-0.0056587210750042175,
0.03246293871397877,
0.008094102929503938
],
[
0.00031470450476816744,
0.008094102929503938,
0.0308172938045658
]
] | true
| null | null | null | null | null | 2.135901
| 0.913668
| null |
CO_8081594928255384463521607
|
8081594928255384463521607258757185144206909197896253141514492547447789372594339723285867374008876679002623468153454550318966110626993110742095601189020264
|
9136807757393604001906043912924872891976557591472370224870801701517841191923189150712564580404323680431701483387519845826064664572025126758092168132406831
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25416503,
1.56823772,
8.52215977
],
[
0.9235483,
10.3595763,
6.40017121
],
[
2.0540065,
5.51824337,
4.00615615
],
[
2.33272513,
6.99138922,
1.13610677
],
[
11.05171104,
5.2781303,
10.26460475
],
[
9.28377605,
8.52859043,
4.77997107
],
[
7.53590422,
0.51745221,
8.02202297
],
[
5.82292479,
2.61904306,
6.20412896
],
[
9.79511042,
2.38812924,
0.08452162
],
[
9.58367505,
0.72430093,
5.40184922
],
[
1.22978789,
9.98881039,
9.76409611
],
[
6.09087944,
6.33630743,
4.4016207
],
[
4.35855935,
10.54780308,
6.08250475
],
[
6.28293811,
2.73170445,
10.09777065
],
[
5.22811237,
6.51049101,
9.63846272
],
[
10.90943658,
6.02362836,
7.01339472
],
[
7.44170194,
4.89301937,
1.15419667
],
[
3.96610086,
1.06561136,
2.99071839
],
[
8.36191789,
7.9450841,
8.32935325
],
[
10.20955435,
5.96823025,
2.07112058
],
[
2.41929242,
2.13505958,
5.9513482
],
[
4.1745416,
9.55540442,
0.24711745
],
[
0.56462948,
2.65888795,
3.29765519
],
[
9.2442,
10.44513095,
11.10932487
],
[
2.70265469,
7.6310243,
6.91349674
],
[
2.79112931,
1.21813,
11.07151963
],
[
2.85430459,
4.27397314,
8.60349757
],
[
3.79344382,
4.12547162,
0.48447959
],
[
7.18558328,
8.0715978,
0.49479402
],
[
7.37768556,
11.06303788,
2.2654583
],
[
3.5436492,
8.45628546,
3.83776865
],
[
8.59183527,
3.78859512,
4.72890595
],
[
0.95057234,
5.23938652,
8.54110788
],
[
7.82132881,
7.25781902,
4.81133285
],
[
5.80034828,
0.38059611,
6.79496709
],
[
10.54419372,
10.08680014,
5.4655818
],
[
3.7749293,
8.39155452,
1.85487151
],
[
0.19271215,
4.78369237,
3.16699159
],
[
10.08123993,
2.31265358,
4.20497493
],
[
3.5989561,
6.34575594,
8.25083821
],
[
9.76292837,
7.66557818,
6.69156975
],
[
8.07892201,
9.83915767,
7.81162221
],
[
1.21411957,
6.43136633,
5.96919666
],
[
8.35458064,
8.67162692,
10.2756096
],
[
9.39498239,
1.14651127,
7.36443135
],
[
1.53429495,
8.75938959,
8.06758804
],
[
3.66144413,
6.10720261,
11.21672313
],
[
2.71417039,
0.12569083,
6.68315076
],
[
9.79721397,
4.66706359,
0.38730637
],
[
1.8309733,
3.74908036,
4.80623954
],
[
2.34310402,
3.58898825,
10.47476136
],
[
4.52379258,
1.92548135,
10.48892987
],
[
8.71593441,
0.7585258,
1.06002227
],
[
5.74420503,
3.80546471,
0.75763484
],
[
8.64523881,
9.57043839,
1.42699708
],
[
11.03450825,
9.73721154,
10.96910242
],
[
2.85552954,
5.09297801,
2.04252038
],
[
2.28503871,
8.59769922,
10.99201371
],
[
6.53118353,
4.39709285,
5.41455033
],
[
10.23535944,
7.50092389,
3.38222598
],
[
8.45694858,
10.62222373,
4.11609641
],
[
1.09286459,
0.87909273,
10.07520615
],
[
3.27192159,
10.75556836,
10.09987308
],
[
10.03958219,
6.46516793,
8.99089208
],
[
9.77599441,
4.73930613,
6.00009507
],
[
8.41307614,
6.79212824,
1.37608491
],
[
6.1084509,
9.69661866,
1.26506244
],
[
6.21386648,
5.78973952,
2.58848918
],
[
5.50306664,
8.19353096,
4.0956792
],
[
2.17134644,
9.03938709,
5.3784111
],
[
9.83405915,
0.89595099,
10.08822709
],
[
6.57583714,
6.09553612,
11.05689352
],
[
4.22048678,
8.83909547,
7.02583343
],
[
0.19911131,
10.82471102,
8.1865813
],
[
4.81174887,
4.32334574,
9.63093604
],
[
1.9275891,
1.29069906,
3.81223581
],
[
1.632024,
2.64634478,
7.84155965
],
[
0.466555,
6.31889436,
0.66725063
],
[
3.42938037,
11.19513591,
1.30323385
],
[
5.92431125,
1.02891268,
2.59302542
],
[
4.36519382,
1.92351874,
4.92920686
],
[
6.74158394,
6.96760951,
8.28559637
],
[
7.06689717,
0.74755324,
9.8566215
],
[
3.81766573,
6.44617972,
4.70086746
],
[
0.30491754,
1.07295121,
6.10252747
],
[
1.76422479,
7.33367603,
3.10120768
],
[
8.6830334,
4.5404886,
2.96095305
],
[
10.76671301,
3.27563394,
9.68644053
],
[
3.21600821,
2.4448486,
1.63761717
],
[
7.9978951,
3.1740576,
11.05846096
],
[
11.25359277,
2.38049754,
1.46924486
],
[
4.17116268,
10.54655276,
4.12396807
],
[
7.74798356,
1.97544332,
5.31825968
],
[
5.45926829,
8.37423934,
10.48505867
],
[
6.83251798,
2.52338154,
8.01080105
],
[
3.99490602,
3.36930791,
7.055455
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3500"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236331674067208740145794
|
12363316740672087401457942671718993334433866953675426958450805964613637030121794841356113255417442894693239780097931729824374268179677366263437181185482510
| 2025-04-16T16:05:15
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.752948
|
[
[
-0.39116298,
0.09644764,
0.00173426
],
[
0.09264021,
0.25780431,
0.93804035
],
[
0.3288297,
0.33002248,
-1.09570843
],
[
-1.03216165,
-0.27786973,
0.90273228
],
[
-0.56109519,
-0.47060596,
-0.39526833
],
[
-0.67263366,
0.05320881,
1.41413882
],
[
0.25871927,
-0.95249438,
-0.44940549
],
[
-0.38157264,
-0.76621326,
0.12327005
],
[
-0.77392369,
1.06218916,
0.73824913
],
[
0.64080935,
1.72784753,
1.25346866
],
[
1.59846506,
0.56875644,
0.24225716
],
[
-1.05158833,
1.21960767,
0.19223531
],
[
-0.29593681,
-0.23294912,
-0.22154276
],
[
2.64854419,
-0.49254145,
1.03155039
],
[
0.67101556,
0.23534105,
-0.17727262
],
[
-0.66242014,
1.10864553,
0.50206871
],
[
-0.54979162,
0.0636958,
-1.56480823
],
[
-0.51561303,
-0.45239108,
-0.45835495
],
[
-0.03888992,
0.51731949,
0.51190892
],
[
-0.1811349,
-0.0755506,
-0.95968843
],
[
0.13423408,
0.22981822,
0.03477324
],
[
-0.71532248,
0.82730142,
-1.80911673
],
[
0.09712214,
-0.27736109,
-0.3220153
],
[
-0.20063238,
1.44966882,
-0.97133414
],
[
0.06406439,
0.65992728,
0.16035455
],
[
-1.04791306,
-0.58133891,
-0.02913921
],
[
-0.33295406,
-0.54328565,
0.19796558
],
[
0.02781178,
-0.11255243,
1.7213364
],
[
-0.39592065,
0.62196859,
-0.4698521
],
[
-1.54157279,
0.15403531,
-1.28988388
],
[
-0.30873487,
-1.1347522,
-0.25519512
],
[
0.33340204,
-0.92408304,
0.38221955
],
[
0.13214369,
-0.46151719,
1.13761319
],
[
0.74553076,
0.53597764,
-0.90620332
],
[
-0.29860891,
0.16460783,
-0.98765919
],
[
-0.07957682,
-0.47896308,
0.00798553
],
[
-0.13330484,
-0.76861692,
1.44748665
],
[
-0.32453818,
0.75843287,
-0.25469955
],
[
0.33920091,
-0.38830209,
-0.26405601
],
[
-0.61228878,
0.69198932,
-0.22975804
],
[
0.94952479,
-0.47973627,
-0.78152573
],
[
0.04656957,
-0.16237402,
0.30835828
],
[
-0.53145013,
0.52861026,
-0.01337601
],
[
-0.84455656,
-0.98095426,
-0.66788044
],
[
-0.14574115,
-0.20601143,
-1.20709973
],
[
0.19812007,
0.18615674,
-0.31523803
],
[
0.23372036,
-0.30745431,
-0.30905697
],
[
0.82268419,
-0.04517221,
-0.23682109
],
[
0.16326765,
0.98454419,
0.43560067
],
[
-0.24662349,
-0.10642937,
-0.32602147
],
[
-0.18194892,
0.24928984,
-0.7728448
],
[
0.09171593,
0.39035644,
-0.7254153
],
[
0.21077116,
0.3843162,
0.17892672
],
[
0.20126612,
0.41295428,
-0.16256073
],
[
-0.25018686,
0.06246534,
0.81698476
],
[
0.17958319,
-0.81032688,
0.47046866
],
[
-0.06962164,
-0.50012326,
-0.72893675
],
[
-0.07007032,
-0.8892043,
0.53434593
],
[
0.35297217,
1.04987146,
0.05994926
],
[
0.08461617,
-1.08028854,
-1.17987125
],
[
0.50936567,
0.03175461,
0.64150245
],
[
-0.24531618,
0.09627348,
-0.96560746
],
[
-0.05076424,
1.01071651,
0.15426183
],
[
1.07661899,
-0.25763161,
-0.56325739
],
[
-0.55488555,
-0.5147314,
-0.28813956
],
[
0.61760385,
0.07273527,
0.03378631
],
[
0.20096889,
0.02161558,
0.28415347
],
[
0.18247351,
-0.35545641,
-0.5624001
],
[
0.12188598,
-1.36684814,
0.15351488
],
[
0.57267049,
-0.53446802,
-0.12549819
],
[
-0.19339644,
-0.19420625,
0.44576386
],
[
0.14419875,
0.26688267,
0.4260021
],
[
-0.68546807,
0.40656707,
0.29552183
],
[
0.50722598,
0.03645689,
-0.06967016
],
[
-0.97346947,
0.34579412,
-0.10360967
],
[
-0.53338635,
0.11798828,
0.28171973
],
[
-0.29961221,
0.52720286,
1.24417554
],
[
0.44232192,
0.08821536,
0.79190003
],
[
1.21215424,
-0.95789471,
1.48235501
],
[
0.38567874,
-0.56413348,
-0.16021002
],
[
0.29433173,
0.14124351,
-0.03215483
],
[
0.46356868,
-0.0612818,
-0.17428432
],
[
-0.36384136,
0.41639143,
-0.34782864
],
[
0.40912951,
-0.55200148,
0.02363821
],
[
0.23344492,
-0.50170574,
-0.4363069
],
[
-0.03989868,
0.1031188,
-0.58397331
],
[
0.17347932,
-0.17735903,
0.1257683
],
[
0.55372516,
-0.31478012,
-0.37916251
],
[
-0.44375598,
0.97609198,
-0.401401
],
[
-0.10383996,
0.15837844,
0.20606209
],
[
0.47961918,
0.05048507,
0.98491583
],
[
-0.24320737,
-0.02440401,
0.30285489
],
[
-0.05870213,
-0.27127534,
0.19705199
],
[
-0.1224687,
-0.71662085,
0.86737729
],
[
0.23545344,
-0.11075134,
0.17094317
],
[
-0.25094961,
-0.02940354,
0.91171741
]
] |
[
[
0.05442312142618927,
-0.0023435261264299185,
0.0018635612586265
],
[
-0.0023435261264299185,
0.04200429576009951,
0.006304112716959202
],
[
0.0018635612586265,
0.006304112716959202,
0.043857812158633144
]
] | true
| null | null | null | null | null | 2.884697
| 0.964933
| null |
CO_7787901766902709474151070
|
7787901766902709474151070193618404153787433924386474813645452372737221116411622416157767758100140111933378218048878250164301429338999880305309366141199523
|
7409905059453179953237341025494451238166656763510856876000039865681729801974161627550463927487510960388494811902700233803727736298840331548591989352684596
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24162219,
1.41629292,
8.34443605
],
[
0.90752073,
10.27476,
6.33569768
],
[
2.05507703,
5.60443655,
4.01462725
],
[
2.31020946,
7.2131568,
0.92751512
],
[
11.14452839,
5.081861,
10.21128754
],
[
9.15125146,
8.5180178,
4.8138905
],
[
7.58718437,
0.54525198,
8.46426226
],
[
5.90758351,
2.67086488,
6.34187806
],
[
9.72801432,
2.22951575,
11.24621304
],
[
9.50810569,
0.66770631,
5.33149226
],
[
1.34343223,
9.95963204,
9.65659782
],
[
5.96155012,
6.56537883,
4.52767601
],
[
4.52150831,
10.82482183,
6.08336704
],
[
5.93133364,
2.70526083,
10.22475725
],
[
5.16148441,
6.51144213,
9.65289702
],
[
10.94845975,
6.03544134,
7.04649604
],
[
7.26190627,
4.78169248,
1.39437397
],
[
4.02126909,
1.10071518,
2.99395025
],
[
8.32989661,
7.97735236,
8.31691918
],
[
10.28597229,
5.88188514,
2.14307377
],
[
2.43204281,
2.07027551,
5.85963549
],
[
4.32698661,
9.72139866,
0.18518197
],
[
0.69552285,
2.58709316,
3.04518294
],
[
9.49843887,
10.23388717,
11.32818914
],
[
2.87160198,
7.56609747,
6.70105995
],
[
2.49978288,
1.30898281,
11.32467256
],
[
2.8775364,
4.26897772,
8.42793054
],
[
3.62654039,
4.25484886,
0.43427223
],
[
7.30696333,
7.99524218,
0.44936954
],
[
7.47703723,
10.91138991,
2.37447045
],
[
3.5551274,
8.69423084,
3.73683108
],
[
8.62507198,
3.85355808,
4.78613502
],
[
0.99367585,
5.29412117,
8.31983087
],
[
7.54733279,
7.34562191,
5.38006386
],
[
5.97795169,
0.43953957,
7.112928
],
[
10.46437227,
10.14175458,
5.32041694
],
[
3.58772773,
8.67905593,
1.64556349
],
[
0.33343016,
4.63115503,
3.06516271
],
[
10.21066521,
2.25995327,
4.180815
],
[
3.71310281,
6.16690719,
8.0480943
],
[
9.71306339,
7.80440291,
6.79517691
],
[
7.90831019,
9.89535338,
7.96425517
],
[
1.36004113,
6.27365649,
5.91251265
],
[
8.59098816,
8.70161715,
10.34439006
],
[
9.31298579,
1.17732991,
7.41056245
],
[
1.62607644,
8.70640229,
7.84630412
],
[
3.64605226,
6.23219769,
11.14311197
],
[
2.68204839,
0.06248123,
6.67616055
],
[
10.09545251,
4.30309122,
0.45189694
],
[
2.06655647,
3.68085868,
4.69472446
],
[
2.0731607,
3.90872767,
10.4582431
],
[
4.1066632,
2.14236816,
10.74308716
],
[
8.80802769,
0.47946853,
1.19164865
],
[
5.52338449,
3.73104066,
0.87520568
],
[
8.64453921,
9.21951053,
1.51550625
],
[
0.02413659,
9.99817642,
11.12703455
],
[
2.97016397,
5.35059615,
2.12771373
],
[
2.34697669,
8.55129609,
10.74176545
],
[
6.65797288,
4.25455463,
5.32977957
],
[
10.13308192,
7.34706734,
3.6973903
],
[
8.24922499,
10.4719241,
4.15885471
],
[
1.04756112,
0.84316571,
10.00579509
],
[
3.19320794,
10.76712654,
10.11889936
],
[
9.86534525,
6.24343536,
9.03232153
],
[
9.91753959,
4.77811925,
6.01673954
],
[
8.45531021,
6.53092046,
1.34299888
],
[
6.2096869,
9.73914357,
1.12388717
],
[
6.2410787,
5.66651184,
2.87647856
],
[
5.51293049,
8.35222081,
3.70829171
],
[
2.0381551,
9.04793603,
5.23163982
],
[
9.4732501,
0.61271255,
9.92457342
],
[
6.54250481,
6.0933784,
11.15270142
],
[
4.4838183,
8.84013258,
6.36261794
],
[
0.02900218,
10.66119886,
8.16920188
],
[
4.77526636,
4.36422435,
9.61519465
],
[
1.99055411,
1.22915264,
3.90277603
],
[
1.66227855,
2.64703022,
7.636409
],
[
0.30739723,
6.40803289,
0.45001102
],
[
3.33322851,
0.05481475,
1.25866884
],
[
5.97740549,
0.95438678,
2.66230914
],
[
4.42648204,
1.57303952,
5.12419852
],
[
6.66586459,
6.97296646,
8.40306659
],
[
6.61068979,
0.75998663,
10.1495629
],
[
3.73894347,
6.72150764,
4.84197736
],
[
0.26205909,
1.04469044,
6.21731984
],
[
1.82491765,
7.42371209,
3.03280053
],
[
8.76305617,
4.52167418,
2.90869697
],
[
10.55562093,
3.10364229,
9.57151017
],
[
2.88054099,
2.49124391,
1.78820277
],
[
7.81493033,
3.09518025,
11.2625234
],
[
0.03283259,
1.98942602,
1.20363294
],
[
4.11558817,
10.61789743,
4.03033024
],
[
7.85445166,
2.02295889,
5.29019457
],
[
5.43215521,
8.45669479,
10.33522808
],
[
6.6186923,
2.67309465,
8.21868891
],
[
4.0211601,
3.40959772,
6.82595455
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2561"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1234057611152460412729519
|
12340576111524604127295194981748638854659666423424790444766020876889035298679701804048183525121775451782289406224204943787691352951079936409406335622622255
| 2025-04-16T16:03:20
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.414891
|
[
[
0.59384444,
-0.08297697,
0.01747275
],
[
0.4889769,
-0.0683768,
-0.47474839
],
[
1.42910004,
-0.43500143,
-0.06761411
],
[
0.21209704,
-0.60618102,
-2.06296888
],
[
1.06596041,
0.10193298,
-0.31879634
],
[
0.853558,
0.34428543,
-0.06982862
],
[
-0.45985658,
0.09257542,
1.00076893
],
[
0.46944981,
0.45036694,
-0.01591538
],
[
0.55984222,
0.17274808,
-0.48702915
],
[
1.08679797,
-0.31978474,
0.00557036
],
[
0.60196761,
-1.05908387,
0.06586359
],
[
-1.06461589,
-0.63496309,
0.93295021
],
[
0.73341208,
-1.13397202,
-1.56855237
],
[
-0.58293211,
0.50972683,
0.47364529
],
[
-0.27307392,
-0.52775104,
1.39902818
],
[
0.9161633,
-0.67663267,
0.13994536
],
[
0.31498821,
0.56948246,
-0.59940528
],
[
-0.03706823,
0.09783445,
0.60959485
],
[
-0.40035128,
-0.18079152,
-0.15082469
],
[
-0.2827949,
0.39187796,
-0.55969839
],
[
-0.72603519,
1.25616829,
0.90277884
],
[
-0.15661206,
-0.56121807,
-0.00225839
],
[
0.80448283,
-0.56401401,
0.33756655
],
[
-0.67238432,
0.58148424,
-0.19497834
],
[
-0.05928531,
0.49668884,
-0.66298097
],
[
1.20769808,
0.66542497,
-0.68090082
],
[
-0.34037402,
0.26405006,
1.2613551
],
[
-0.06007471,
0.30180167,
-0.07918266
],
[
-1.42998674,
-0.54785993,
-0.68370475
],
[
-0.15381743,
0.34052114,
0.35621234
],
[
0.84302975,
0.31339899,
0.70883079
],
[
0.33476329,
0.93604629,
-0.74127425
],
[
-0.09690186,
0.7602312,
-0.05299022
],
[
0.20797679,
0.26353153,
-0.04941841
],
[
0.19344842,
-0.31580085,
0.54169633
],
[
-1.33068224,
-0.23565586,
-0.84582075
],
[
0.13023992,
0.2927548,
-0.88628314
],
[
-0.47330143,
0.20122312,
0.35891693
],
[
0.45982338,
0.30971646,
-0.01573314
],
[
-0.26691763,
0.0960071,
-0.56072458
],
[
0.36748517,
0.0252939,
0.97112627
],
[
-0.18777141,
0.53500715,
-0.33807074
],
[
-0.72253929,
0.50244907,
0.80293344
],
[
0.29285521,
0.33931386,
0.58836699
],
[
0.92801091,
0.09285529,
-2.0442806
],
[
-0.76197687,
0.84767542,
0.19381935
],
[
-0.34753764,
0.38046831,
0.55773355
],
[
-0.90544027,
0.76895777,
0.68492943
],
[
0.53079302,
-0.30518953,
-0.11235343
],
[
-0.55847922,
-0.85933848,
-0.39532464
],
[
-0.29659951,
-0.18326785,
0.50485061
],
[
0.07166306,
-0.99775996,
1.127492
],
[
-0.80179316,
-1.35505663,
0.44050035
],
[
-0.50690359,
-0.15028099,
-0.69345918
],
[
1.07953408,
0.42966559,
0.29048132
],
[
0.86471823,
0.30933639,
-0.28166477
],
[
-0.14859561,
0.77869671,
-0.04077633
],
[
-0.24415746,
0.52213829,
0.10712722
],
[
-0.28296425,
-0.35576479,
0.53424613
],
[
-0.89920695,
-0.88853168,
-0.38799734
],
[
0.21195545,
-0.13732895,
-0.29412
],
[
-0.65750341,
0.06675052,
-0.21221779
],
[
0.6971362,
0.23128835,
0.44817313
],
[
-0.25934612,
0.73503207,
0.13942423
],
[
-0.8689229,
-0.02778502,
-0.67963663
],
[
1.11139271,
-0.62899343,
0.2330748
],
[
-0.23963835,
0.32797775,
0.02205598
],
[
-0.17017625,
-0.58873977,
-0.34408089
],
[
-0.08904943,
0.33720607,
-0.15928379
],
[
-0.34485316,
-0.15608813,
0.00725807
],
[
-0.14890853,
-0.23007001,
0.99394331
],
[
0.49399294,
0.37870367,
-0.00918922
],
[
-0.21895779,
-0.50502542,
0.25101188
],
[
0.33201868,
-0.4570447,
-0.52270321
],
[
0.59547047,
0.50126357,
-0.36626828
],
[
-0.25574076,
-0.07227746,
-1.68261517
],
[
0.32272712,
-0.87679649,
-0.56841511
],
[
-0.49772599,
-0.48152863,
0.49271568
],
[
-0.19562288,
0.77977561,
0.52064185
],
[
1.00289696,
-0.29442862,
-0.30214829
],
[
-1.20068475,
-0.16815456,
-0.10973075
],
[
0.2307984,
-0.35998631,
-0.70633934
],
[
-0.20456267,
-0.13411873,
-0.19676852
],
[
0.38001304,
0.71072867,
0.39846507
],
[
-0.09164374,
-0.34870507,
0.85856725
],
[
-0.53027588,
-0.09828287,
0.32790819
],
[
-0.32952265,
0.13852819,
1.1865548
],
[
0.10566581,
0.16078374,
0.00349488
],
[
-0.33955993,
-0.97085826,
-0.0662945
],
[
-0.70329316,
0.25176261,
-0.70542228
],
[
0.08947545,
0.29395745,
0.60661554
],
[
-0.92563405,
0.28924877,
0.70562156
],
[
-0.15890541,
-0.00541754,
0.32132123
],
[
-0.13513016,
0.5430655,
0.14038071
],
[
0.29080162,
-0.36909419,
0.46048427
],
[
0.52208919,
-1.16088594,
-1.05375407
]
] |
[
[
0.059644957390705175,
-0.0013020403137316832,
-0.003207487422600144
],
[
-0.0013020403137316832,
0.047087019920644194,
0.0035326791232129307
],
[
-0.003207487422600144,
0.0035326791232129307,
0.04150315986810335
]
] | true
| null | null | null | null | null | 2.246978
| 0.956253
| null |
CO_4548379363894303812526678
|
454837936389430381252667831476899276121341187055868033143480534232423075834824588995170985509134904269164873792210659626197626175173506287274422763440704
|
2028819548363629289882621402506965380092100206193419015182557496293286008293145365457402923158323117533680258286809899454710374570510280725655774302271028
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24638253,
1.50712465,
8.41616684
],
[
1.10323476,
10.32890675,
6.47700845
],
[
1.95508173,
5.69251509,
4.02455149
],
[
2.26787716,
7.1179624,
0.96244129
],
[
11.11968439,
5.05660404,
10.1930643
],
[
9.20012487,
8.51408724,
4.70360932
],
[
7.60586329,
0.34226767,
8.36189783
],
[
5.90955791,
2.71931604,
6.42132189
],
[
9.55651426,
2.3583928,
0.06615823
],
[
9.64446353,
0.67537732,
5.4431758
],
[
1.29707794,
9.69814589,
9.74606298
],
[
5.88354945,
6.48314748,
4.32524378
],
[
4.62850414,
10.7766445,
6.01597785
],
[
5.7825942,
2.46348322,
10.31503519
],
[
5.17581346,
6.47255344,
9.68596197
],
[
10.88470349,
6.02386639,
6.90770927
],
[
7.17250342,
4.67101545,
1.27798629
],
[
4.15122255,
1.20416486,
2.97678168
],
[
8.50314686,
7.81717301,
8.43284802
],
[
10.17012128,
5.86291743,
2.10040509
],
[
2.60489324,
2.16065837,
5.92897868
],
[
4.66587637,
10.11533859,
0.02378333
],
[
0.77280443,
2.68200942,
3.11136972
],
[
9.41428795,
10.31477914,
11.19380152
],
[
3.10220015,
7.55018432,
6.65128255
],
[
2.15493796,
1.19282522,
0.25098219
],
[
2.75416042,
4.29316461,
8.50235017
],
[
3.5259862,
4.1943443,
0.45769857
],
[
7.28598078,
8.05255203,
0.58342226
],
[
7.55718599,
11.10363041,
2.3656513
],
[
3.38700252,
8.96174103,
3.31031755
],
[
8.70789949,
3.67713091,
4.75881041
],
[
0.83596906,
5.14420152,
8.22825717
],
[
7.49917121,
7.55443868,
4.66279212
],
[
6.15185441,
0.51343169,
6.82207553
],
[
10.67366296,
10.06060712,
5.59575098
],
[
3.41291366,
8.83077301,
1.31165114
],
[
0.28523369,
4.65566991,
3.02628683
],
[
10.30156832,
2.07855775,
4.09231988
],
[
3.67376887,
6.30307865,
8.19228834
],
[
9.48765144,
7.56551547,
6.49529151
],
[
8.06430553,
9.77827448,
8.13999906
],
[
1.24846952,
6.49879098,
5.773663
],
[
8.52038749,
8.53321515,
10.3788294
],
[
9.22715503,
1.07648897,
7.53384734
],
[
1.85741647,
8.74874321,
7.74547316
],
[
3.80658758,
6.19976402,
11.25992848
],
[
2.95487282,
0.16446441,
6.62958261
],
[
9.70960505,
4.49696454,
0.36804987
],
[
2.0888204,
3.83034576,
4.835147
],
[
1.82073637,
4.40883412,
10.4184059
],
[
3.54304839,
2.30285534,
10.56997944
],
[
9.03861623,
0.71343759,
1.23594686
],
[
5.44151409,
3.59515697,
0.91253881
],
[
8.51956259,
9.43757425,
1.46629465
],
[
11.18927072,
9.77363707,
11.20574309
],
[
2.71763882,
5.22128314,
2.0479572
],
[
1.79863797,
7.94106539,
10.47954605
],
[
6.86293703,
4.33741874,
5.38767958
],
[
10.3532185,
7.46207372,
3.52987553
],
[
8.4446346,
10.61867566,
4.19014036
],
[
0.93680014,
0.97310297,
10.07679546
],
[
2.89520336,
10.64915952,
10.36516641
],
[
9.96006517,
6.24215818,
8.83821347
],
[
10.06164219,
4.49387656,
6.04310488
],
[
8.26390934,
6.66499584,
1.57184698
],
[
6.20537521,
9.84102218,
1.35348155
],
[
6.17848848,
5.45871689,
2.78628479
],
[
5.00446193,
7.94632933,
3.43063387
],
[
2.42704636,
9.25055973,
5.17520076
],
[
9.14738525,
0.65288079,
9.94585984
],
[
6.56593681,
5.9603987,
11.15417131
],
[
4.66264654,
8.90074772,
6.59008666
],
[
0.17506332,
10.7375444,
8.29547981
],
[
4.57657718,
4.30834813,
9.75271614
],
[
2.13671789,
1.32412056,
4.16321715
],
[
1.58510278,
2.70865278,
7.83791527
],
[
0.20887727,
6.33806963,
0.59778156
],
[
3.60337837,
0.06614453,
1.36217426
],
[
6.06675486,
1.13512677,
2.57385945
],
[
4.6737836,
1.8601529,
5.06915095
],
[
6.78600757,
7.02018588,
8.56857604
],
[
5.99563689,
0.42382979,
10.26326469
],
[
3.76608171,
6.20112062,
5.03252523
],
[
0.33405827,
1.07303188,
6.21971491
],
[
1.99135748,
7.52215864,
2.97358482
],
[
8.79665984,
4.2690091,
2.74791183
],
[
10.49704534,
3.06539656,
9.67336249
],
[
2.83697456,
2.61038932,
1.88906727
],
[
7.64345077,
2.83950117,
0.04625482
],
[
0.29901869,
1.98636172,
1.23356165
],
[
4.54496252,
10.67494501,
3.93663859
],
[
7.98020288,
1.94932326,
5.33465196
],
[
5.46760832,
8.36718012,
10.61315443
],
[
6.50949186,
2.54100295,
8.39664591
],
[
4.04569685,
3.47401336,
7.115268
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_940"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1234544098177066335036231
|
12345440981770663350362312947698774312568523150904755321318077080766992386874775453533306310540931696758445201656537147598468990339503418578311818153052634
| 2025-04-16T16:31:56
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.634328
|
[
[
-0.02649534,
0.85940186,
-0.01124736
],
[
0.13109079,
-0.37465337,
-0.03061987
],
[
0.86617347,
0.40440093,
0.84063121
],
[
-0.01037715,
-0.53864852,
-0.12261335
],
[
-1.42104867,
-0.26713582,
-0.38649805
],
[
0.32393637,
-0.52948912,
-0.03607669
],
[
0.29845004,
-0.25770936,
-1.73514485
],
[
0.60797944,
0.17340116,
0.07013945
],
[
0.38469103,
-0.27321903,
0.23338056
],
[
0.11798216,
-0.58712588,
1.11373877
],
[
-1.23584888,
0.70102427,
-0.83741278
],
[
0.1768182,
-0.11350537,
-0.69140289
],
[
-0.48194155,
-0.69113464,
0.54304427
],
[
-0.61029109,
0.74533703,
0.24532503
],
[
0.46749966,
0.01058294,
-0.04659314
],
[
-0.64842768,
0.77231575,
0.6902256
],
[
-0.07310298,
0.29754915,
-0.77553393
],
[
1.0911995,
0.1805327,
0.36534981
],
[
-0.14637994,
-0.44251069,
-0.65499645
],
[
-0.44832973,
-0.03199489,
-1.69930161
],
[
-1.52535405,
1.33805943,
-0.12258616
],
[
2.18697518,
-0.48443172,
0.69950267
],
[
0.36051131,
0.51629858,
1.47397361
],
[
0.54132652,
-0.29960251,
0.4447247
],
[
0.56594021,
-0.38406327,
-0.29450158
],
[
-1.63529877,
0.70942724,
-1.13516429
],
[
0.56523025,
0.49840453,
0.6562657
],
[
0.52188319,
0.25402077,
-0.10989538
],
[
-0.87599422,
-0.2287053,
-0.0381993
],
[
-1.26112502,
0.00279451,
-0.70334027
],
[
-0.28951817,
-1.08215084,
1.12065766
],
[
-0.93567744,
-1.56911565,
0.09129268
],
[
0.13922769,
0.21916937,
-0.95276693
],
[
-0.57744374,
-0.25388682,
-0.45340821
],
[
0.75975408,
0.2695813,
0.59337867
],
[
1.35303098,
0.10348171,
0.29641265
],
[
-0.96898296,
-0.36928216,
-1.36202029
],
[
-0.60104008,
-0.29541908,
-0.20615073
],
[
0.44553684,
1.11236546,
-0.40095082
],
[
-0.76866402,
0.19757529,
-0.72128208
],
[
0.18037193,
-0.23481394,
0.47088486
],
[
0.02242941,
-0.4626948,
-0.34576962
],
[
0.1901182,
-0.46614067,
-0.12687828
],
[
-0.00800687,
-0.1860987,
0.46826418
],
[
0.3273022,
-0.08812811,
0.99487148
],
[
0.68146283,
-0.34440923,
-0.08797266
],
[
0.13366207,
0.04348857,
-0.16054236
],
[
-0.10050446,
-0.76912371,
-0.34014761
],
[
0.08370126,
0.27060239,
0.25533435
],
[
0.5550101,
-1.05396242,
1.03333427
],
[
-0.39062421,
-0.08554031,
0.91494037
],
[
0.60626257,
0.35320827,
0.25663034
],
[
0.50372881,
0.61150892,
-0.06472504
],
[
-1.42679518,
-0.37285977,
-0.05655974
],
[
-0.19356812,
0.2167068,
0.82841627
],
[
0.07639116,
0.3239113,
-0.26649079
],
[
-0.72949433,
0.85819821,
1.08843929
],
[
0.64281759,
-0.37918784,
0.93706435
],
[
0.64150979,
-0.31002645,
0.40029248
],
[
-0.83794553,
0.46271669,
0.87217803
],
[
-0.3344657,
-0.24099347,
-0.89046889
],
[
0.30248757,
-0.08250772,
0.22294036
],
[
-0.80188431,
0.34726474,
-0.88804881
],
[
0.47534231,
0.48459352,
0.25752109
],
[
-0.22352324,
0.23017322,
-0.18070736
],
[
-0.402974,
0.04517375,
-0.44343321
],
[
1.16243215,
0.18025882,
-0.19606107
],
[
-0.20228116,
1.18739646,
1.29175191
],
[
0.01724098,
0.38394917,
-0.38380553
],
[
-0.8222088,
0.87641217,
-0.93905843
],
[
0.90886751,
0.38580346,
-0.92141504
],
[
0.73136134,
0.30226968,
1.26946612
],
[
0.27581443,
0.79971996,
0.12867588
],
[
0.01730463,
-0.71580442,
0.23746459
],
[
-0.30026938,
-0.27030077,
0.17349322
],
[
0.28296139,
-0.86064081,
0.33155776
],
[
-0.1521615,
-0.88192507,
-0.61460909
],
[
-0.70278387,
-0.48826855,
0.13681398
],
[
-0.25742457,
-0.11676955,
0.70314348
],
[
0.23425966,
-0.73026549,
-0.49010695
],
[
-0.47309624,
0.34994233,
0.18513187
],
[
0.14456039,
0.06182593,
-0.58065237
],
[
-0.26840509,
-0.13226303,
0.15627074
],
[
0.22011287,
-0.01459168,
-0.65708734
],
[
0.90814939,
-0.30996014,
0.35772785
],
[
-0.12928374,
-0.50973576,
0.3053899
],
[
0.82562195,
0.05829354,
0.5014124
],
[
-0.31514518,
0.90093017,
0.66344592
],
[
0.20122388,
-0.68697613,
-0.22970311
],
[
0.63370747,
-0.09330046,
0.31904856
],
[
-0.64956821,
-0.10712549,
-1.44441816
],
[
0.05789364,
0.09630978,
-0.33990227
],
[
-1.43313034,
1.04717189,
-0.14368092
],
[
0.38845346,
0.59484157,
0.02540751
],
[
0.79413062,
-0.55918448,
-0.10390809
],
[
0.47575809,
-0.20423236,
-0.77751781
]
] |
[
[
0.033710094566872364,
-0.006380563170929027,
0.0029444750339974505
],
[
-0.006380563170929027,
0.026864036137606833,
0.008354121983952495
],
[
0.0029444750339974505,
0.008354121983952495,
0.023463251449287407
]
] | true
| null | null | null | null | null | 2.346665
| 0.997112
| null |
CO_2956797655993868447634458
|
2956797655993868447634458200129183793159248182092669016691580111247549720175679813127510207994515277759800250989065221278843962723203017847678248316804768
|
13301298367973836294909414538363616680268649016401975236342492438579742743209160866041589524767645121272605040557411733178733047089513730260662266672244260
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2342496,
1.50080638,
8.48596356
],
[
0.85808355,
10.40183281,
6.42698055
],
[
2.01503103,
5.63431281,
3.95310949
],
[
2.39237363,
7.06205582,
1.0903287
],
[
11.24308529,
5.19393372,
10.2695058
],
[
9.23072293,
8.49799826,
4.74391896
],
[
7.49333547,
0.5086206,
8.15801225
],
[
5.78816279,
2.59188352,
6.15930427
],
[
9.73345069,
2.45421247,
0.04532058
],
[
9.54375832,
0.74056461,
5.28363057
],
[
1.38994299,
9.98518188,
9.83584355
],
[
5.99127728,
6.30762225,
4.4102247
],
[
4.36583246,
10.57896807,
6.10894249
],
[
6.21159626,
2.66503514,
10.08147139
],
[
5.19869032,
6.4253849,
9.60579078
],
[
10.92707159,
5.92741226,
7.06493568
],
[
7.36427624,
4.86624945,
1.16284859
],
[
3.89374083,
1.03908288,
2.95919946
],
[
8.43110519,
7.97970698,
8.39148382
],
[
10.25067609,
6.04424542,
2.1640766
],
[
2.5044187,
2.11916751,
5.8705881
],
[
4.11553096,
9.5186049,
0.24839407
],
[
0.50151924,
2.755522,
3.15822988
],
[
9.228352,
10.47790802,
11.04314964
],
[
2.70034845,
7.63423135,
7.01585142
],
[
2.91560142,
1.16792355,
11.20243475
],
[
2.8460433,
4.17798828,
8.49579398
],
[
3.81729786,
4.1638601,
0.47088062
],
[
7.22075224,
8.10442381,
0.48148666
],
[
7.41967412,
10.98179638,
2.39673947
],
[
3.55473879,
8.57072718,
3.81252732
],
[
8.64105072,
3.92557109,
4.75245691
],
[
1.03879261,
5.32195062,
8.58645226
],
[
7.80510761,
7.09045391,
4.8093325
],
[
5.89002225,
0.39326866,
6.69582309
],
[
10.37143347,
10.05210531,
5.54150112
],
[
3.94279665,
8.31665214,
1.91120703
],
[
0.26357929,
4.85216738,
3.07614603
],
[
10.09578719,
2.23769388,
4.07486229
],
[
3.63673868,
6.19568312,
8.23303722
],
[
9.68176268,
7.61032181,
6.62892425
],
[
8.01255588,
9.92956319,
8.01835072
],
[
1.13251451,
6.56186735,
5.98552481
],
[
8.3499924,
8.73270951,
10.25958678
],
[
9.27739955,
1.13838775,
7.27617369
],
[
1.42958758,
8.80843963,
8.08596038
],
[
3.67326969,
6.12579383,
11.15979519
],
[
2.74382741,
0.26411087,
6.73559877
],
[
9.98462039,
4.56050384,
0.449261
],
[
1.80461555,
3.83328272,
4.73150562
],
[
2.41600209,
3.66086474,
10.36276126
],
[
4.39665439,
1.86462229,
10.28375192
],
[
8.622664,
0.64140566,
1.15157784
],
[
5.7816023,
3.68602495,
0.67839324
],
[
8.53059055,
9.43973276,
1.33321411
],
[
11.04266553,
9.79702681,
10.93795714
],
[
2.91868771,
5.14135701,
2.05272638
],
[
2.25852427,
8.59967577,
11.04636055
],
[
6.51558659,
4.36693823,
5.2349953
],
[
10.37691777,
7.55140497,
3.4298945
],
[
8.36760419,
10.55563067,
4.21649618
],
[
1.20723868,
0.81720155,
10.07469848
],
[
3.36010628,
10.6992861,
10.18421298
],
[
9.93649155,
6.16955955,
8.9650896
],
[
9.96917186,
4.54997336,
6.05705881
],
[
8.4564332,
6.73975536,
1.44144362
],
[
6.0119775,
9.72892862,
1.31837954
],
[
6.09167127,
5.53819788,
2.5711314
],
[
5.40511213,
8.20674609,
4.34635289
],
[
2.30225612,
9.06938933,
5.56568462
],
[
9.6032729,
0.87178721,
10.04560475
],
[
6.71115436,
6.07578803,
10.95350015
],
[
4.32016961,
8.82820845,
7.05051588
],
[
0.18434177,
10.88270734,
8.21925516
],
[
4.91786938,
4.36485053,
9.55675116
],
[
1.97547493,
1.52491023,
3.79386223
],
[
1.49434095,
2.77594748,
7.72946405
],
[
0.51411396,
6.43749754,
0.52007387
],
[
3.49923475,
11.20223988,
1.3283509
],
[
5.9166885,
0.96745564,
2.82138986
],
[
4.3698864,
1.74374493,
4.9427493
],
[
6.77551742,
7.04640053,
8.42212086
],
[
6.94933268,
0.74641757,
9.97631379
],
[
3.63435245,
6.48891241,
4.97875178
],
[
0.23210138,
1.02115329,
5.98793257
],
[
1.85038864,
7.5019943,
3.02715456
],
[
8.68444551,
4.56176448,
2.85853368
],
[
10.83970229,
3.12045047,
9.72699194
],
[
3.20305785,
2.47165421,
1.54363231
],
[
7.92392356,
3.25726874,
11.02916682
],
[
11.27932921,
2.18244962,
1.45089529
],
[
3.91221219,
10.56072308,
4.12391007
],
[
7.94556991,
2.07459128,
5.33002712
],
[
5.31411624,
8.21406237,
10.61819064
],
[
6.49757804,
2.60277733,
8.03987517
],
[
3.92799663,
3.23573341,
6.99342287
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3440"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1234464149423888772104838
|
12344641494238887721048380002024818516149510301922523513359039724001195340581316083289815666239908000525669075625940313129606510226972363288450912262371027
| 2025-04-17T18:48:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.770669
|
[
[
0.0457759,
-0.85691277,
-0.45987301
],
[
0.47047129,
-0.54543254,
-0.04485425
],
[
0.19441936,
0.16859262,
-0.8703754
],
[
0.50078473,
-0.1947776,
0.0436302
],
[
-0.97586846,
0.08692041,
0.54482582
],
[
0.24813052,
-0.35914586,
-0.41991376
],
[
-0.67706834,
0.26620051,
-0.06813485
],
[
0.49516405,
-0.08700795,
-1.37170641
],
[
-0.70867339,
-0.30415807,
0.86076006
],
[
-0.87946781,
0.95993456,
-1.36168853
],
[
-0.52928264,
-0.05807133,
-0.56838474
],
[
0.51412819,
-0.79950085,
-1.19845873
],
[
0.27611321,
-0.33977303,
-0.35886108
],
[
-0.52457663,
-0.81073615,
-0.01584775
],
[
0.45581976,
-0.70617513,
-0.12957322
],
[
0.55740191,
0.80274263,
1.17758327
],
[
-0.40398151,
0.97760948,
0.03832373
],
[
1.53697287,
-0.70231302,
1.16422221
],
[
0.07234959,
-0.8999803,
1.08960885
],
[
-0.56375996,
0.01160803,
-0.93238582
],
[
-0.26576767,
1.41640541,
-0.83558144
],
[
1.21532613,
0.27784597,
1.12460803
],
[
-1.26330891,
0.35072782,
0.29092675
],
[
-1.16792644,
0.37854774,
1.31762009
],
[
0.74929129,
-0.06555827,
-0.74339824
],
[
-0.09826653,
0.0362331,
-1.10034346
],
[
0.69596536,
-0.06419592,
0.80023454
],
[
1.13317713,
0.61366057,
0.5501476
],
[
-1.06993892,
-0.7943073,
0.59391508
],
[
-0.47224484,
0.40428909,
0.5207772
],
[
-0.23041844,
0.21678373,
-1.59916898
],
[
-0.06842598,
-0.30299221,
0.67251803
],
[
0.03350737,
-0.29966889,
-0.5833797
],
[
0.90430521,
0.51300275,
0.20868042
],
[
0.5731084,
0.63971799,
0.06099538
],
[
-0.66386271,
0.47587648,
0.16881776
],
[
-0.10202962,
0.27715458,
0.64402753
],
[
0.2293225,
0.15483849,
0.20668489
],
[
1.27533205,
-0.40807653,
0.39361645
],
[
-0.37604,
-0.64946666,
-0.36135312
],
[
-0.90491829,
-0.64284581,
-0.23232002
],
[
0.28007701,
1.45359488,
-0.15145854
],
[
-0.0681942,
-0.30567938,
-0.47998624
],
[
0.32580998,
1.02290955,
-0.90126796
],
[
-0.27176238,
-0.08439345,
-0.81834456
],
[
-0.2536291,
0.3751819,
1.03689097
],
[
-0.53921284,
-1.11381362,
0.56644953
],
[
-0.9286911,
0.9351842,
1.03660578
],
[
1.2276119,
-0.02739101,
-0.01653479
],
[
0.63479474,
-0.82190834,
0.6914818
],
[
0.16585269,
0.10979864,
-0.16772842
],
[
-0.12961295,
0.08683194,
0.29823455
],
[
0.06780208,
0.08829555,
-0.79732257
],
[
-1.2760867,
-0.37193283,
-0.38932452
],
[
0.29646185,
0.89674768,
-0.17291973
],
[
0.56451351,
-0.10787418,
-0.22818804
],
[
-0.40012745,
-0.48545404,
-0.75897275
],
[
0.20550987,
-0.00738462,
-0.31944279
],
[
0.25399783,
0.21901114,
0.00485198
],
[
-0.57587964,
0.02228577,
0.72034452
],
[
-0.24366273,
-0.51495114,
0.08845394
],
[
-0.3579746,
0.27840098,
0.07376725
],
[
0.50653089,
-0.28993321,
0.51655315
],
[
0.31982462,
-0.12452228,
-0.5700262
],
[
-0.15293281,
-0.12967515,
-0.2640416
],
[
0.27474187,
0.83171096,
-0.0651089
],
[
0.56227182,
-0.27481025,
-0.74517791
],
[
-0.39059169,
0.04711589,
0.74240871
],
[
0.42846723,
-0.33700628,
0.1820952
],
[
-0.5063541,
0.28965014,
-0.27506886
],
[
-0.29867161,
-1.23654027,
0.63581068
],
[
0.60686897,
-0.37144711,
0.36170605
],
[
-0.13178667,
-1.05211312,
0.58279058
],
[
0.04961933,
0.51557803,
0.02733758
],
[
-0.5798497,
0.6273198,
-0.02476632
],
[
-0.26927347,
-0.10611082,
1.07517133
],
[
0.20106836,
-0.14222278,
-0.52040441
],
[
-0.0607065,
-0.15101417,
0.02632734
],
[
0.00401512,
-1.1084977,
-1.93748118
],
[
-0.17488884,
-0.32205312,
-0.65724698
],
[
-0.64607485,
0.28882812,
0.83090639
],
[
0.12054033,
0.34313733,
0.05421167
],
[
0.07911378,
-0.43611824,
-0.59391671
],
[
1.04764047,
0.5155938,
0.10197318
],
[
-0.20712881,
0.20443336,
-0.16315561
],
[
0.15665754,
-0.32406998,
-0.33294231
],
[
0.23527753,
0.35103506,
-0.43580106
],
[
0.87647705,
1.20260226,
-0.04670453
],
[
-0.10516446,
-0.00913278,
0.7312667
],
[
-0.05405144,
0.19474775,
-0.13490018
],
[
-0.64994269,
0.09755792,
-0.88774775
],
[
0.03363334,
-0.70873229,
-0.34377701
],
[
-0.60088806,
-0.62497515,
0.63809089
],
[
-0.29501802,
1.84432809,
0.86930882
],
[
0.77099937,
-0.09888653,
1.85037304
],
[
-0.41745196,
-0.21922088,
0.17754058
]
] |
[
[
0.023817758607004136,
-0.0052711113059327455,
0.0011600899088590672
],
[
-0.0052711113059327455,
0.0243279007594916,
0.006585958859349248
],
[
0.0011600899088590672,
0.006585958859349248,
0.027009947079612264
]
] | true
| null | null | null | null | null | 2.232178
| 0.986093
| null |
CO_1049303643519188692970569
|
10493036435191886929705690899709827877476159153267911919598113301032718944502022442590641011651091668576471710438456449076977560187737993302861409740632931
|
12851073942781608062445977344312840593714469537658216837623620926368363425576797879832866094057802373631559177510673428521383445472050423887333400419978423
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.09357439,
1.64093129,
8.87222738
],
[
1.13062497,
10.3779423,
6.42480244
],
[
1.79300786,
5.70888301,
4.29452495
],
[
2.12687625,
7.06835924,
1.14875746
],
[
10.81202385,
5.31138729,
10.25983184
],
[
9.16258316,
8.64466734,
4.92970015
],
[
7.66433522,
0.21763728,
7.80832327
],
[
5.79072066,
2.56360654,
6.22846279
],
[
9.7529365,
2.47444683,
0.27113644
],
[
9.90000711,
0.64968394,
5.46195884
],
[
1.4265141,
10.03352258,
9.76996493
],
[
5.86251772,
6.51943105,
4.69771852
],
[
4.65125649,
10.32385037,
5.83836505
],
[
6.28885723,
2.93473919,
9.93071891
],
[
5.19511686,
6.43081062,
9.51935322
],
[
10.77111885,
5.90741742,
7.10801573
],
[
7.37568057,
4.87419951,
1.21127608
],
[
4.01123156,
1.07909387,
2.84553868
],
[
8.20689383,
7.802235,
8.04493665
],
[
10.08876015,
6.07111651,
2.25925832
],
[
2.58242402,
1.98053119,
5.79138129
],
[
4.1075162,
9.43084359,
0.17181355
],
[
0.55149049,
2.81374049,
3.3497931
],
[
9.24864594,
10.51826015,
10.80887696
],
[
2.7798402,
7.6507325,
7.03932455
],
[
3.21839671,
1.22553489,
11.0726953
],
[
2.75953855,
4.19810628,
8.50437227
],
[
3.65289984,
4.35058006,
0.64009347
],
[
7.22676744,
8.09334113,
0.28568472
],
[
7.53540107,
10.88374614,
2.26148185
],
[
3.35432538,
8.55727957,
3.80073179
],
[
8.51578633,
3.75649929,
4.78584544
],
[
0.88455097,
5.34325698,
8.79663945
],
[
7.57193638,
7.37583477,
5.17446286
],
[
5.9307768,
0.24682855,
6.63104457
],
[
10.72791179,
10.02349162,
5.48206392
],
[
3.71351531,
8.22071191,
1.79426102
],
[
0.08951127,
4.87531377,
3.22710562
],
[
10.03799435,
2.31679193,
4.14991671
],
[
3.52715269,
6.21276933,
8.23964121
],
[
9.94770429,
7.70720522,
6.72901596
],
[
7.90115456,
9.54396452,
7.21795339
],
[
1.17292793,
6.37991748,
6.18846325
],
[
8.29060641,
8.43764223,
9.98022645
],
[
9.57404719,
0.91575267,
7.46277751
],
[
1.5508779,
8.83637593,
7.97656009
],
[
3.49338519,
6.24239622,
11.06790449
],
[
2.98048361,
0.03704752,
6.27278151
],
[
9.46616472,
4.68071071,
0.48515291
],
[
1.71110846,
3.79489061,
4.87155972
],
[
2.6486747,
3.41247362,
10.36273747
],
[
4.99165081,
1.57738894,
10.27421097
],
[
8.84866554,
0.64868478,
1.21103861
],
[
5.60482946,
4.06316611,
0.83103708
],
[
8.55569989,
9.39417324,
1.0871468
],
[
10.97213364,
9.73261015,
10.57467372
],
[
2.80226694,
5.30663001,
2.2510155
],
[
2.12970784,
8.69457288,
11.20281486
],
[
6.51458268,
4.30378334,
5.37653708
],
[
10.06884121,
7.62284765,
3.503564
],
[
8.60053965,
10.55693561,
4.10289329
],
[
1.39293988,
0.85223173,
10.22136393
],
[
3.37131392,
10.66691088,
10.03688009
],
[
9.64989061,
6.19700539,
8.92018277
],
[
9.72999994,
4.64528185,
6.10595522
],
[
8.30282703,
6.71855357,
1.41928879
],
[
6.01197784,
9.65019005,
1.26355754
],
[
6.18987468,
5.99720728,
2.89808163
],
[
5.16507044,
8.54522051,
4.62646233
],
[
2.25203663,
8.91596829,
5.46535102
],
[
10.04197431,
1.05096304,
10.21834121
],
[
6.64382578,
6.11032311,
10.93864858
],
[
4.27672622,
8.99585805,
7.18434416
],
[
0.48871515,
11.04752364,
8.18086985
],
[
4.99940952,
4.31610502,
9.38561342
],
[
2.15911868,
1.6292546,
3.56426355
],
[
1.49407289,
2.74253641,
7.80291704
],
[
0.19092254,
6.38470977,
0.62736041
],
[
3.51357049,
11.24070144,
1.3184934
],
[
6.08935528,
0.79340054,
2.81767161
],
[
4.48380844,
1.84871639,
4.79461077
],
[
6.56553133,
6.72839601,
8.05444089
],
[
7.6720341,
11.29586706,
9.7037053
],
[
3.55128056,
6.50052463,
4.94499221
],
[
0.5848593,
0.99389213,
5.74703266
],
[
1.60387109,
7.47427497,
3.15660692
],
[
8.58786313,
4.53262374,
2.96569571
],
[
10.56345939,
3.31122051,
9.85594297
],
[
3.49684694,
2.44298206,
1.33786399
],
[
7.76466564,
3.00186916,
11.30526595
],
[
0.05049774,
2.51165591,
1.51210376
],
[
3.7432521,
10.58693626,
3.92738631
],
[
7.94060779,
1.981795,
5.45202735
],
[
5.33080682,
8.19978533,
10.38051037
],
[
6.70555314,
2.30667781,
7.97830155
],
[
3.93977268,
3.21079141,
6.96574478
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5396"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1234982977333099137267455
|
123498297733309913726745580279273429249346445551872300933382647980021714011505874970771989810635840667574439205814905646229309377159754331198268562972568
| 2025-04-16T19:02:01
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.672861
|
[
[
-0.95177646,
-0.20072397,
0.50571936
],
[
-0.60334918,
0.67453245,
0.55151071
],
[
-0.55430733,
-0.71985189,
-0.55734319
],
[
0.32779916,
0.06285402,
0.35207358
],
[
-0.46494375,
-0.2814135,
0.31802246
],
[
0.4419001,
0.78938845,
0.51915947
],
[
0.14832979,
0.77987085,
-0.00656338
],
[
0.96973819,
0.60533515,
-0.22721502
],
[
0.21062339,
0.1768016,
0.43280951
],
[
-0.19535034,
-0.62566164,
0.64166637
],
[
1.37189703,
-0.10486836,
0.52694096
],
[
0.07005033,
-0.73147061,
-0.33538771
],
[
-0.47308425,
0.26492021,
1.42119404
],
[
0.09309209,
0.15395476,
0.15772356
],
[
0.10454632,
-1.54602435,
0.74493123
],
[
-1.45052282,
-0.77320289,
0.34888349
],
[
-0.03617494,
-0.46036532,
-0.06727901
],
[
0.56402534,
1.93792816,
0.76954063
],
[
2.98589766,
0.67286109,
-0.84250786
],
[
0.97323497,
-0.28378354,
0.8175744
],
[
-0.12889836,
-1.25457217,
0.15201667
],
[
-0.94325142,
-0.02055404,
-0.40656083
],
[
0.07149876,
-0.16770793,
0.22847075
],
[
-0.45346702,
0.62671642,
0.30600825
],
[
0.39704613,
1.19619502,
0.63931952
],
[
0.41762274,
-0.46182508,
0.0716861
],
[
-0.64056829,
-0.55249491,
0.2885204
],
[
-0.35055608,
0.29075213,
0.53365218
],
[
-0.8743653,
0.83139188,
0.2821486
],
[
1.02839681,
-0.50593518,
-0.55125585
],
[
-0.90609677,
-1.22777914,
-1.62031272
],
[
-0.5717839,
-0.3468162,
1.85983116
],
[
0.06533288,
0.05094778,
0.31636918
],
[
0.00078425,
-0.32683226,
-0.12462144
],
[
-0.49444026,
0.14118977,
-0.17831973
],
[
-0.223137,
-0.6601395,
0.25827716
],
[
0.61438487,
0.15575589,
1.0517047
],
[
0.33881829,
0.58408382,
0.29636341
],
[
-0.07602293,
0.52490569,
-0.23302568
],
[
0.38985639,
0.0681932,
0.2524978
],
[
-0.38727765,
0.91755463,
-0.40568227
],
[
0.23936484,
-1.32041869,
0.2761329
],
[
0.21203482,
-0.06298993,
-0.56731435
],
[
0.36750682,
0.50282566,
-0.01911774
],
[
0.81810357,
-0.81290627,
-0.6759749
],
[
-0.02949394,
-0.04181233,
-0.21266405
],
[
-0.38577476,
-0.30804541,
-0.13186914
],
[
0.67862061,
-0.47204742,
-1.02718513
],
[
-0.56537862,
-0.63115791,
-0.10634948
],
[
-0.50632637,
0.81358438,
-0.44109884
],
[
0.88532797,
-0.13087608,
-0.32813253
],
[
0.37951245,
0.58123612,
-0.39794707
],
[
-0.38033785,
-0.92861049,
0.02126766
],
[
-0.44010221,
-0.23822477,
0.19208312
],
[
0.48535262,
0.54236885,
-0.24785654
],
[
-0.04812256,
0.0549988,
-0.06758419
],
[
0.31786068,
0.08772837,
-0.20731289
],
[
-0.3412412,
-0.29987171,
-0.34008664
],
[
-0.65176812,
-0.34043696,
-0.37992772
],
[
-0.09179613,
-0.265091,
-0.48141762
],
[
-0.22797108,
0.67954038,
-0.46585592
],
[
0.28114954,
-0.37308044,
0.18819065
],
[
-1.1361743,
0.05382492,
-0.29937525
],
[
0.53424962,
-0.03913174,
0.25470805
],
[
0.94085838,
-0.26171106,
-0.65866928
],
[
-0.09918857,
-0.2575259,
0.34508622
],
[
0.0617596,
0.11503988,
0.31491015
],
[
-0.09306508,
0.7835163,
0.32082038
],
[
0.17405391,
-0.03998696,
-0.29786944
],
[
-0.81440278,
-0.08503447,
1.48630295
],
[
-0.37976021,
0.08319935,
0.15051158
],
[
-0.50613511,
-0.06746175,
0.20043956
],
[
0.17018883,
0.34534735,
-0.17993952
],
[
0.48048639,
-0.09095368,
0.16174724
],
[
-1.17855606,
0.16828527,
0.11133436
],
[
-0.08844675,
-0.27126961,
-0.23011744
],
[
0.56988047,
0.47896031,
-0.14803206
],
[
-0.33292078,
0.38068528,
-0.4138083
],
[
-0.07651922,
-1.05685949,
-1.30297474
],
[
-0.41585707,
0.47505441,
-0.00930274
],
[
0.8594765,
-0.35224383,
-0.22852456
],
[
-0.85253219,
-0.41121651,
-0.88898565
],
[
-0.09185864,
-0.48788447,
0.01845478
],
[
-0.02700796,
0.14074174,
0.64916162
],
[
0.56575399,
0.57687065,
-0.19537234
],
[
0.51627322,
0.60540821,
-0.3906705
],
[
-0.24022968,
0.62656301,
-1.59041941
],
[
-0.02042654,
0.08315026,
-0.17296401
],
[
0.14749605,
-0.20493761,
0.4678591
],
[
-0.14718563,
-0.46885221,
-0.17670165
],
[
-0.36339275,
-0.43877771,
-1.18957293
],
[
0.45514907,
0.00759316,
0.21269333
],
[
-0.15034335,
0.02836443,
-0.38551777
],
[
0.47108181,
1.68749237,
0.22133758
],
[
-0.41281347,
0.49757632,
0.12016817
],
[
-0.32497601,
0.10981443,
0.05149419
]
] |
[
[
0.048531868434813705,
-0.002927823842328782,
-0.0034493018361736916
],
[
-0.002927823842328782,
0.04060167131730999,
0.0048732563492915005
],
[
-0.0034493018361736916,
0.0048732563492915005,
0.0323655042189466
]
] | true
| null | null | null | null | null | 3.17461
| 0.894032
| null |
CO_9911717314785710233060745
|
9911717314785710233060745295548436115228408373632027067113595151854110375318058764608418997435833195642661584793428719747871655712931442714893966554440880
|
10237295277450044050999765622335948938798547179674581509343741447542517940860438172656685570523589169489985224930865202767621054237364805163492250245305815
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0419914,
1.50136414,
8.28911045
],
[
1.15560198,
10.26209877,
6.24191981
],
[
2.06425193,
5.68854136,
3.96227714
],
[
2.18482679,
7.26450436,
0.71993089
],
[
11.24255745,
5.09382954,
10.14275158
],
[
9.09942239,
8.40359829,
4.79191456
],
[
7.79219203,
0.40774749,
8.36331086
],
[
5.88986386,
2.46435548,
6.4313695
],
[
9.71292982,
2.37133432,
0.05048074
],
[
9.80932073,
0.75963485,
5.35522744
],
[
1.25002643,
9.92599154,
9.61164556
],
[
5.83045861,
6.33581811,
4.4633075
],
[
4.54300682,
10.56901484,
5.98734162
],
[
5.84425562,
2.51947228,
10.36107701
],
[
5.03807399,
6.60827104,
9.68503159
],
[
10.90855763,
6.13645574,
7.03372537
],
[
7.22155993,
4.77048245,
1.25582875
],
[
4.02064189,
1.08153153,
3.09427037
],
[
8.22165045,
7.90255296,
8.44095352
],
[
10.19713093,
5.82979957,
2.06447523
],
[
2.54640058,
2.23689084,
5.99090103
],
[
4.70995331,
10.22234031,
0.0755732
],
[
0.86106232,
2.70665062,
3.08693494
],
[
9.39596829,
10.24744399,
0.01167465
],
[
2.9022739,
7.43159972,
6.58735748
],
[
2.22732258,
1.26623358,
0.14495651
],
[
2.93085995,
4.27219214,
8.61176825
],
[
3.53433359,
4.2100858,
0.55386652
],
[
7.22471838,
7.95719018,
0.55163494
],
[
7.48627149,
10.97697181,
2.50703832
],
[
3.47285718,
8.88619377,
3.26949253
],
[
8.62279372,
3.84952374,
4.82133888
],
[
0.91449475,
5.20000976,
8.27479942
],
[
7.3770272,
7.47525758,
4.96096608
],
[
6.0806969,
0.33844836,
6.74712579
],
[
10.73610793,
10.21356943,
5.19103313
],
[
3.26422032,
8.9507942,
1.20562943
],
[
0.27414194,
4.65896466,
3.089658
],
[
10.48585525,
2.10384452,
4.11993543
],
[
3.50037575,
6.22503481,
8.13698019
],
[
9.58358373,
7.68913662,
6.72003151
],
[
7.8350268,
9.84744071,
7.92669714
],
[
1.17790772,
6.54861778,
5.83174938
],
[
8.33940788,
8.6168746,
10.36709312
],
[
9.33150632,
1.27077163,
7.44929784
],
[
1.69259847,
8.79076712,
7.6142876
],
[
3.75967666,
6.23510656,
11.32436961
],
[
2.86225963,
0.11933484,
6.76328808
],
[
10.08463245,
4.38624106,
0.45451191
],
[
2.05644417,
3.74145172,
4.84786725
],
[
1.84770535,
4.35835643,
10.52409158
],
[
3.64082423,
2.32129407,
10.62729088
],
[
8.92927507,
0.62204062,
1.29068592
],
[
5.48608693,
3.69935757,
0.75408201
],
[
8.55508039,
9.23662529,
1.56914363
],
[
11.23599764,
9.85036702,
11.10519627
],
[
2.86272833,
5.1389369,
2.21573313
],
[
1.87078953,
8.17674091,
10.35730019
],
[
6.77586071,
4.3149485,
5.59901842
],
[
10.07411081,
7.21875224,
3.62414294
],
[
8.32863971,
10.32313786,
4.25157779
],
[
0.84606822,
0.89765586,
10.04362276
],
[
3.02281534,
10.7949816,
10.37127689
],
[
9.93087787,
6.37023445,
8.95571077
],
[
9.65609546,
4.82992815,
6.23163711
],
[
8.43318858,
6.53560999,
1.330644
],
[
6.17959425,
9.72609396,
1.39875013
],
[
6.18600394,
5.23318529,
2.88398518
],
[
5.08196422,
7.88785242,
3.49614383
],
[
2.46378153,
9.17150756,
4.99377374
],
[
9.05987024,
0.46203167,
9.99857579
],
[
6.56625993,
6.11447097,
11.16362435
],
[
4.5019279,
8.71911564,
6.67062799
],
[
0.11699359,
10.71986611,
8.08402949
],
[
4.85020329,
4.40178442,
9.59306305
],
[
2.12960429,
1.31245973,
4.04528762
],
[
1.65931802,
2.65871575,
7.86947577
],
[
0.31895972,
6.31828325,
0.62135235
],
[
3.56311507,
0.22681444,
1.42879678
],
[
6.06157613,
0.92421833,
2.81441765
],
[
4.42568932,
1.87320205,
5.11470209
],
[
6.68289336,
6.88263334,
8.59897413
],
[
5.83957504,
0.53353202,
10.62575006
],
[
3.77528833,
6.20410743,
5.0312817
],
[
0.37721718,
1.03855628,
6.24617405
],
[
1.91341663,
7.44837992,
2.93412116
],
[
8.79874006,
4.36935811,
2.94910245
],
[
10.58044386,
3.04047936,
9.65528631
],
[
2.69418075,
2.61347911,
1.73870566
],
[
7.77391373,
3.09611539,
11.2980855
],
[
0.18524677,
2.0527547,
1.32741814
],
[
4.26897817,
10.63297537,
3.98077739
],
[
8.03854395,
1.99611941,
5.36750879
],
[
5.30608177,
8.35722066,
10.61157498
],
[
6.64644313,
2.18994095,
8.43926133
],
[
4.10591387,
3.22462547,
7.19326324
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_733"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1234989834767695359423211
|
12349898347676953594232114368289289850597992337560551895231240072118738589418750599970695160586132226835489141537570469936030791649266390217542499144548090
| 2025-04-16T20:36:03
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.053429
|
[
[
0.2757086,
0.24403128,
-0.75796343
],
[
-0.02996329,
-0.11364095,
0.25821259
],
[
0.06627893,
0.59049529,
-1.11360877
],
[
-0.66434143,
-1.48395422,
-0.33504358
],
[
0.34988926,
0.41001242,
-1.36311561
],
[
0.1358628,
0.18593386,
0.69944683
],
[
-0.25276683,
-0.54405771,
-0.04918745
],
[
-0.94527463,
0.48138951,
0.42939443
],
[
-0.31846279,
0.60838691,
-0.40178528
],
[
0.20291728,
-1.03295808,
0.07218674
],
[
-0.22213775,
1.2145387,
-0.21559435
],
[
-0.47548758,
0.43710614,
-0.84756777
],
[
-1.4222685,
-0.07258471,
0.92437393
],
[
0.43911231,
-0.00586406,
-0.19140241
],
[
0.80348707,
-0.64611491,
-0.56496704
],
[
-0.24178513,
1.19203331,
0.85544077
],
[
-0.06008357,
0.13178902,
-0.49873904
],
[
0.95396008,
0.52561251,
-1.19485895
],
[
0.02512039,
0.23311664,
0.63141995
],
[
2.12986927,
0.20269458,
0.21521612
],
[
0.89013949,
-0.05769883,
0.63857649
],
[
-0.83766757,
1.02893959,
-0.32044707
],
[
-0.34496185,
0.84491832,
-1.28355697
],
[
0.33203643,
-0.82727674,
0.35974635
],
[
-0.26675861,
0.2490377,
0.81526724
],
[
-0.52186156,
-0.8988861,
0.73081626
],
[
0.03343721,
0.64215845,
-0.45688416
],
[
-0.22822365,
-0.53776563,
-0.10589555
],
[
-0.15409996,
0.20007579,
-1.2937555
],
[
0.00741774,
1.12251991,
-0.00737619
],
[
-0.03626869,
0.27407228,
0.66907857
],
[
-0.07449699,
1.17824939,
0.59436676
],
[
0.92156733,
-0.27453917,
-0.28709527
],
[
-0.03392613,
0.2118654,
0.40068405
],
[
0.22361472,
-0.11189399,
0.01629524
],
[
0.85695602,
0.32749458,
0.23841414
],
[
0.04409422,
-0.09025788,
0.660065
],
[
-0.05431559,
-0.75663426,
0.36756811
],
[
0.36171377,
0.85585487,
-0.33796959
],
[
0.42973157,
-0.16559497,
0.10730936
],
[
-0.18182888,
-0.24816742,
-0.49832811
],
[
0.74223765,
-0.05442204,
0.43550843
],
[
-0.06271365,
0.40742423,
0.3666058
],
[
0.36445798,
0.4010427,
-0.43864452
],
[
-0.95849547,
-0.08491161,
-0.56349044
],
[
-0.36284649,
-0.37998636,
0.54576612
],
[
0.05290211,
0.33949519,
-0.34246344
],
[
0.90545108,
-0.73013336,
-0.61692357
],
[
-0.67486313,
-0.64761205,
1.20832289
],
[
-0.18538579,
-1.20135041,
0.05594985
],
[
-0.0719704,
-0.3832138,
-0.01096187
],
[
0.58761873,
0.61014023,
-0.43452599
],
[
-0.53240892,
-0.65398725,
0.0799224
],
[
-0.69690995,
0.02208093,
-0.05653743
],
[
0.1768029,
0.638773,
0.77600926
],
[
-1.02203454,
0.3167067,
-0.32095739
],
[
-0.12599662,
-0.03100198,
0.49041237
],
[
0.4555336,
0.08887155,
-0.59580605
],
[
-0.0873092,
0.06283342,
-0.25216511
],
[
-0.45508268,
-0.3667302,
0.1483226
],
[
-0.55005369,
-0.41553871,
0.26343569
],
[
1.08038523,
-0.055197,
0.59803086
],
[
-0.51925724,
0.05316923,
0.4321452
],
[
0.42558415,
0.39377711,
0.39740764
],
[
-0.05092288,
-0.56885236,
-0.42850002
],
[
0.31724031,
-0.00418869,
0.59735299
],
[
0.77916012,
0.20426955,
0.70393157
],
[
-0.19708027,
-0.32001389,
-0.27813053
],
[
0.41700619,
-1.11529718,
0.82872704
],
[
0.06307899,
-0.20134572,
-0.41015517
],
[
-0.4284736,
-0.01342322,
-0.30922711
],
[
-0.73554343,
-1.38846485,
-0.7765884
],
[
-0.02343184,
0.38603569,
-0.07308337
],
[
0.46743371,
-0.53746114,
-0.01921904
],
[
-0.56600184,
-0.06174445,
0.72527242
],
[
-1.82423615,
0.66729096,
1.06282027
],
[
0.69795331,
0.14688177,
-0.40910409
],
[
-0.27235761,
-0.04113217,
0.29310028
],
[
-0.18869912,
0.64763225,
-0.04547624
],
[
0.36787551,
-0.53173423,
0.19098778
],
[
-0.22838935,
0.09774173,
-0.10389195
],
[
-1.31725394,
-0.02286484,
0.12662062
],
[
0.06207671,
0.55081994,
0.48258956
],
[
-0.52705906,
0.43655379,
-0.02685246
],
[
0.10778409,
0.11206075,
-1.14900585
],
[
0.8699645,
0.42919459,
1.10535313
],
[
0.54584783,
0.47794011,
-0.96594157
],
[
0.34137076,
0.21286171,
-0.16937167
],
[
0.49612799,
-0.24606173,
-0.7766954
],
[
0.26924179,
-0.48837445,
0.42613665
],
[
0.24718139,
0.36677384,
0.75876653
],
[
0.1236726,
-0.35772455,
0.32341329
],
[
0.5496783,
-1.43219663,
0.22641418
],
[
-0.41974803,
-0.26152256,
-0.821096
],
[
0.19395598,
-0.04725346,
-0.55647637
],
[
-0.70286871,
-0.93890831,
-0.27778799
]
] |
[
[
0.044410514955880206,
-0.005340162956396074,
-0.004314955629890565
],
[
-0.005340162956396074,
0.036304519735755714,
0.007491783249219162
],
[
-0.004314955629890565,
0.007491783249219162,
0.02955489075627386
]
] | true
| null | null | null | null | null | 2.214205
| 0.925269
| null |
CO_1266714908889573951750976
|
12667149088895739517509766398166583777835411020092697554299474898817225006298770239492378381808152341085926507246886310891421357966498320345685443764926901
|
1468803385966391765758717235368097877871343983158479505507978594477417229000471050382387157341525313210115876564813444749260444546525737772766175329461619
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.15721341,
1.35517373,
8.62110029
],
[
0.99852716,
10.34332633,
6.47168265
],
[
1.84482889,
5.58650516,
4.02043399
],
[
2.26172782,
7.151977,
0.95873279
],
[
11.21343959,
5.0489115,
10.21847399
],
[
9.34981748,
8.59412225,
4.56329272
],
[
7.43376265,
0.48701152,
8.22595058
],
[
5.93837813,
2.69062984,
6.27168277
],
[
9.66682829,
2.35738583,
0.16164584
],
[
9.59945111,
0.72436245,
5.49992756
],
[
1.54307354,
9.85733039,
9.69632138
],
[
5.99906952,
6.604425,
4.5165079
],
[
4.5490483,
10.77367468,
5.90193221
],
[
6.01738204,
2.74006668,
10.17929199
],
[
5.16390916,
6.54375809,
9.69695232
],
[
10.85470612,
5.91238463,
6.99442656
],
[
7.12297335,
4.89571399,
1.31569568
],
[
3.92374658,
0.9872589,
3.07521033
],
[
8.45602896,
8.03137449,
8.2511142
],
[
10.07283363,
5.86665788,
1.98767572
],
[
2.39178404,
2.17828964,
6.07984355
],
[
4.32422061,
9.62843493,
0.14172725
],
[
0.7823881,
2.51440502,
3.16929624
],
[
9.64380721,
10.33245426,
11.21820673
],
[
2.93411085,
7.58192961,
6.61394783
],
[
2.62135428,
1.19048907,
11.27352859
],
[
2.81141385,
4.26920873,
8.60448732
],
[
3.5699213,
4.24641662,
0.64206742
],
[
7.27926779,
8.1809172,
0.47409017
],
[
7.43955817,
10.99115471,
2.27946061
],
[
3.44812477,
8.50573419,
3.63150319
],
[
8.62269447,
3.71731071,
4.70708716
],
[
0.9160972,
5.2311241,
8.36144137
],
[
7.74105225,
7.49160941,
4.73260844
],
[
5.99295122,
0.50905305,
6.7723004
],
[
10.48200751,
10.15955206,
5.47646066
],
[
3.54884607,
8.59187118,
1.6414273
],
[
0.2432032,
4.7501433,
3.01667065
],
[
10.28107645,
2.10596371,
4.26697726
],
[
3.51119536,
6.3819432,
8.18731613
],
[
9.82999705,
7.72618256,
6.63368685
],
[
7.68183507,
9.84301595,
7.76153993
],
[
1.2487778,
6.34354973,
5.83950401
],
[
8.56021506,
8.75881269,
10.27168334
],
[
9.32500474,
1.09329455,
7.53068231
],
[
1.96832281,
8.98018407,
7.80268422
],
[
3.7641268,
6.15054732,
11.24976837
],
[
2.78206997,
0.20255289,
6.69071607
],
[
10.00971738,
4.51763689,
0.37752738
],
[
1.90956979,
3.69385503,
4.747465
],
[
2.01714377,
4.23318166,
10.52408943
],
[
3.98090009,
2.3272201,
10.60130326
],
[
8.78661053,
0.69973211,
1.17197341
],
[
5.51568651,
3.76326031,
0.82981983
],
[
8.63387017,
9.39680045,
1.40792027
],
[
0.16329282,
9.70043785,
11.19615161
],
[
2.87495371,
5.30663613,
2.14059033
],
[
2.51095053,
8.47105817,
10.7611681
],
[
6.75828722,
4.40202245,
5.42334761
],
[
10.28111338,
7.50193743,
3.28120117
],
[
8.53292591,
10.67897889,
4.00254825
],
[
1.07822681,
0.72289855,
10.07444379
],
[
3.3530133,
10.84692431,
10.09391657
],
[
9.92478869,
6.11673246,
8.83268294
],
[
9.78633829,
4.66395148,
5.98222735
],
[
8.41214519,
6.64265147,
1.2758262
],
[
6.11081583,
9.81119068,
1.14596462
],
[
6.18700547,
5.63253577,
2.90278215
],
[
5.38293148,
8.25446287,
3.52839917
],
[
2.09873104,
9.0597506,
5.25337387
],
[
9.72695467,
0.70388825,
10.14680982
],
[
6.4642439,
6.35174349,
0.03580399
],
[
4.5493798,
8.82029691,
6.35953131
],
[
0.05341124,
10.58216686,
8.30754646
],
[
5.00614233,
4.49263949,
9.41308543
],
[
2.07117213,
1.13852144,
3.94450911
],
[
1.59965819,
2.66819167,
7.96308936
],
[
0.38866139,
6.42403192,
0.3923419
],
[
3.51263999,
11.27671786,
1.30565928
],
[
5.92577423,
0.97204433,
2.64008894
],
[
4.43389236,
1.68341077,
5.08341587
],
[
6.96862305,
6.89497032,
8.49309018
],
[
6.52544817,
0.71776887,
9.93317595
],
[
3.76748692,
6.57889136,
4.83417753
],
[
0.32149494,
1.05060401,
6.48107168
],
[
1.68957223,
7.37185356,
2.89848666
],
[
8.61598466,
4.39535048,
2.84349801
],
[
10.64306433,
3.03314574,
9.7741657
],
[
2.66274204,
2.51103221,
1.82254592
],
[
7.74472529,
3.30909056,
11.12729909
],
[
11.2511764,
2.02960627,
1.38879213
],
[
4.03142943,
10.52380676,
3.96667028
],
[
7.78380125,
2.07119388,
5.38400314
],
[
5.57522965,
8.4466627,
10.47440481
],
[
6.62266059,
2.59997633,
8.18085115
],
[
3.97608865,
3.47148585,
6.99547987
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3150"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1235505684969369333499495
|
12355056849693693334994951388745624630091577423063871452026718066114092480213914602327564096406503948387662905484199539198526441362362422047499455056365586
| 2025-04-16T21:52:07
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.288506
|
[
[
0.38217561,
0.26590392,
0.10752242
],
[
-0.4294433,
-0.29005032,
1.13032776
],
[
-0.1582063,
0.22426524,
0.58260709
],
[
1.08640649,
0.1330214,
-0.4282789
],
[
-0.2148253,
-0.0041406,
0.61005421
],
[
-1.36336038,
-0.2330874,
1.38104078
],
[
0.58954715,
0.29483,
-0.45691618
],
[
-0.24381788,
0.53596886,
1.042912
],
[
0.28882624,
-0.71723143,
0.61692648
],
[
-0.26146083,
0.26457356,
-0.91042698
],
[
-0.53085825,
0.25224044,
0.7078433
],
[
-0.57607989,
-0.55852734,
1.48829226
],
[
0.34206992,
-0.73472833,
0.44674969
],
[
-0.93619145,
-1.24258994,
-0.18503244
],
[
0.66166719,
-0.28068467,
0.25412344
],
[
-0.33130945,
1.37878777,
-0.58987333
],
[
-0.35285838,
-0.93867469,
-0.41537899
],
[
-0.05188305,
1.14677942,
-0.10942515
],
[
-0.12479906,
-1.73703153,
-0.19503167
],
[
-1.49671096,
1.01048687,
-0.05991688
],
[
0.9409016,
0.06678643,
0.43162424
],
[
-0.54494329,
-0.39397628,
-0.39834623
],
[
0.20237169,
-0.40707383,
0.44491417
],
[
-0.08017509,
-0.13839871,
0.26379474
],
[
0.30665972,
-0.71938783,
0.57575646
],
[
0.09662876,
0.14263019,
-0.00475146
],
[
1.32128092,
-0.58050082,
0.08946222
],
[
0.06841355,
-0.237307,
0.40103875
],
[
-0.13851088,
-0.27246588,
0.75167466
],
[
0.49657027,
-0.9005383,
-1.64402595
],
[
0.7050924,
-0.6853668,
-1.29166504
],
[
-0.9004267,
-0.62301528,
0.16443714
],
[
-0.87590863,
-0.1686283,
0.2340571
],
[
0.9431843,
0.3560968,
-0.18557594
],
[
0.65643478,
-0.04058201,
0.61837184
],
[
-0.1711999,
-0.10247865,
-0.34898827
],
[
0.07685693,
0.0338642,
0.48535961
],
[
0.32935977,
0.49305001,
0.47813199
],
[
-0.06606569,
0.30666477,
0.14472056
],
[
-0.62680739,
0.5904372,
-0.21761592
],
[
0.816957,
-0.51890972,
-0.98145091
],
[
-0.88400069,
1.15023808,
0.27928987
],
[
-0.0098029,
-0.1464033,
0.12651184
],
[
-0.23707836,
0.25281304,
-0.17149277
],
[
0.19712338,
0.61399239,
0.32218781
],
[
0.44682429,
-0.17870055,
-0.44570505
],
[
-0.43050872,
0.75759708,
0.58154988
],
[
-0.83494224,
-0.02281972,
0.02902415
],
[
0.67408749,
0.10741248,
0.00873157
],
[
-0.51186096,
0.83896738,
-0.8317891
],
[
-0.49695692,
0.42217698,
-0.82139666
],
[
-0.19944784,
0.57676636,
0.43740365
],
[
0.09494141,
-0.17081346,
0.22666948
],
[
0.44031365,
0.69988019,
-0.07102676
],
[
-0.70759834,
-0.76223876,
-0.13946328
],
[
0.80672711,
0.41783653,
-0.44685022
],
[
0.25642381,
0.19398118,
-0.47020065
],
[
-0.0482298,
-0.49485059,
0.17675326
],
[
0.6648489,
-0.66020442,
0.10965639
],
[
0.12980274,
-0.42473129,
-0.45271565
],
[
1.02079662,
-0.09552067,
0.96981044
],
[
-1.33501237,
-0.1943546,
-0.82823655
],
[
0.26174892,
-0.46458093,
0.10516654
],
[
0.78273332,
-1.51561966,
0.30408683
],
[
-0.24174378,
0.23530636,
0.12296741
],
[
0.25120869,
1.58061556,
-0.07639581
],
[
0.72205609,
-0.42262752,
-0.516541
],
[
0.29092443,
-0.2245747,
-1.25627571
],
[
-1.17112616,
0.46904862,
0.30508749
],
[
-0.00202301,
-0.18139517,
-0.45218443
],
[
0.27869105,
0.17685999,
-0.59508485
],
[
-0.68382607,
0.15403524,
0.17372102
],
[
-0.19034761,
0.22682571,
-0.07937161
],
[
-0.39674578,
0.06006726,
0.43737579
],
[
0.9437672,
-0.15824176,
0.46364278
],
[
0.2334063,
-0.31700704,
1.19163151
],
[
-0.77982259,
-0.17773181,
0.05810283
],
[
0.09681472,
-0.79325039,
-0.74014614
],
[
-0.05985996,
0.03029858,
0.01398414
],
[
-1.45867539,
1.15684952,
0.6231082
],
[
0.05623159,
0.70289844,
0.01993774
],
[
0.42393807,
-0.19693351,
0.1131406
],
[
0.12566053,
0.26524265,
-0.10289064
],
[
-0.30803512,
0.18237483,
-0.43908713
],
[
0.75228481,
0.69470462,
-0.1801594
],
[
0.30184326,
0.05725437,
1.70745279
],
[
0.77691852,
-0.24503894,
0.34615468
],
[
0.75661202,
1.0290408,
-0.93264034
],
[
0.35704879,
-0.33002857,
-0.81915805
],
[
-0.27131085,
0.39331069,
-0.5090828
],
[
-0.65666271,
0.00818785,
-0.74333369
],
[
-0.18134717,
-0.24370305,
-0.64303747
],
[
0.32302406,
0.41958111,
0.0733189
],
[
-0.05864503,
0.33009199,
0.51768593
],
[
0.13767176,
-0.41111963,
-1.05506049
],
[
-0.30424486,
-0.36389081,
-0.96632647
]
] |
[
[
0.0500426148834739,
-0.0004354888287232708,
-0.0038614291269029113
],
[
-0.0004354888287232708,
0.029926220366428155,
0.006060490287988105
],
[
-0.0038614291269029113,
0.006060490287988105,
0.03219214013636417
]
] | true
| null | null | null | null | null | 1.963237
| 0.943449
| null |
CO_1835921264387557545074103
|
1835921264387557545074103198804755282618227752473286137192611971826252731719172651684883038791408334566872472602756002087663043339831354493584718920475955
|
10456653441033716091581261392041007372833429711448056525913843675436052725109799454030495454547063926438288480491023193643306635138600756351054608747245297
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.12931315,
1.34011653,
8.51099994
],
[
1.02634721,
10.36645628,
6.34651717
],
[
2.00694751,
5.58025465,
3.90741277
],
[
2.19306757,
7.13191451,
0.91540156
],
[
11.15769424,
5.03471602,
10.14872508
],
[
9.33602499,
8.5417616,
4.60673192
],
[
7.41152874,
0.49411368,
8.38057924
],
[
5.91858359,
2.68329362,
6.27443211
],
[
9.62630804,
2.3607285,
0.13352171
],
[
9.58980875,
0.65845845,
5.48765811
],
[
1.54074792,
9.96972282,
9.68492747
],
[
6.0016692,
6.58549887,
4.385062
],
[
4.51923232,
10.84571817,
5.99628596
],
[
6.08478777,
2.80000805,
10.28906015
],
[
5.15453509,
6.50822329,
9.56140092
],
[
10.86696719,
6.01959708,
7.05312553
],
[
7.1757822,
4.88275139,
1.36634206
],
[
3.96901437,
0.93848099,
3.05680694
],
[
8.39904902,
8.08892374,
8.33705666
],
[
10.31909763,
5.80009008,
2.02021668
],
[
2.36809576,
2.13685124,
6.00564564
],
[
4.32016859,
9.66389563,
0.2562851
],
[
0.75698317,
2.57418948,
3.03285038
],
[
9.5332718,
10.34091755,
11.24552466
],
[
2.82038402,
7.62826782,
6.68918443
],
[
2.6429952,
1.21567636,
0.02452191
],
[
2.75227552,
4.27980503,
8.53854242
],
[
3.56557845,
4.2178513,
0.44450656
],
[
7.29370152,
8.07270436,
0.41795621
],
[
7.48410313,
10.99679252,
2.39851957
],
[
3.48478765,
8.55544735,
3.76281042
],
[
8.72294457,
3.74334013,
4.7431081
],
[
1.00371111,
5.37673421,
8.39979371
],
[
7.65859668,
7.48684567,
4.86181733
],
[
5.9842226,
0.51273629,
6.90502246
],
[
10.56412251,
10.11273019,
5.41670895
],
[
3.48752566,
8.57257492,
1.71653135
],
[
0.26893409,
4.58609231,
3.01103567
],
[
10.22793213,
2.16706579,
4.22225476
],
[
3.6757197,
6.2415797,
8.03255175
],
[
9.63575122,
7.75365649,
6.69299139
],
[
8.05776113,
9.92911057,
7.92823422
],
[
1.18558428,
6.46210182,
5.87013787
],
[
8.54116498,
8.71447811,
10.33659295
],
[
9.2418839,
0.9963145,
7.43953687
],
[
1.7565054,
8.86098416,
7.89141046
],
[
3.66373225,
6.15085129,
11.14027902
],
[
2.81855169,
0.14403349,
6.69921675
],
[
9.96359127,
4.45708203,
0.41572032
],
[
2.08020439,
3.68131979,
4.81459474
],
[
1.89152148,
3.99117916,
10.53660892
],
[
4.11409845,
2.14394932,
10.56177299
],
[
8.79211046,
0.65463268,
1.1838418
],
[
5.44036324,
3.6973911,
0.81871846
],
[
8.68761303,
9.41379455,
1.50788112
],
[
11.2978801,
9.66541243,
11.01288059
],
[
2.80324547,
5.21334101,
2.09793457
],
[
2.49419095,
8.55998325,
10.77132618
],
[
6.64758311,
4.38611372,
5.40025799
],
[
10.22389847,
7.29207993,
3.4713056
],
[
8.30443616,
10.52520335,
4.14741299
],
[
1.18184802,
0.82469321,
10.09557612
],
[
3.32462247,
10.88484205,
10.21454887
],
[
9.96612988,
6.46482091,
8.93608697
],
[
9.96208965,
4.60325341,
6.03870845
],
[
8.39623181,
6.50669346,
1.38598138
],
[
6.13739008,
9.7612763,
1.25108042
],
[
6.02018996,
5.45685986,
2.87276405
],
[
5.45073646,
8.1620441,
3.4652759
],
[
2.06570585,
9.03974556,
5.24332467
],
[
9.55558875,
0.69209872,
10.06575595
],
[
6.70276732,
6.06363289,
10.99183244
],
[
4.43393474,
8.8701671,
6.37562607
],
[
0.23383457,
10.70333641,
8.20289767
],
[
4.55626047,
4.41706651,
9.61781268
],
[
1.93503262,
1.18577122,
3.90430949
],
[
1.58092127,
2.67856467,
7.82753751
],
[
0.27625037,
6.46720453,
0.51133641
],
[
3.47732782,
11.25712102,
1.39410671
],
[
5.95810515,
0.80070141,
2.63709273
],
[
4.43374701,
1.5771347,
5.08747514
],
[
6.64819298,
7.18579129,
8.32205735
],
[
6.56102557,
0.7944091,
10.11515902
],
[
3.70309349,
6.63756507,
4.8383536
],
[
0.22567208,
1.00622899,
6.30722391
],
[
1.67174235,
7.33998036,
2.85187972
],
[
8.62212958,
4.43820111,
2.87681448
],
[
10.50881153,
3.02700603,
9.72904928
],
[
2.74253437,
2.49697303,
1.82558859
],
[
7.75504051,
3.10735045,
0.17071844
],
[
11.29294971,
2.01313152,
1.38238323
],
[
4.07222431,
10.51223951,
4.0787055
],
[
7.8095003,
1.98896683,
5.35721544
],
[
5.46750952,
8.30492979,
10.52911624
],
[
6.67369331,
2.71803762,
8.30383366
],
[
3.98985598,
3.27353265,
7.11791617
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3080"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1235509484465198115490406
|
12355094844651981154904066686508993234244175821123030429103121833621087650607232678277121943742211112513012330893820965135158183059581945215711614165639194
| 2025-04-16T17:11:24
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.285476
|
[
[
0.08927638,
0.21650005,
0.01118949
],
[
-0.26012828,
-0.08572041,
0.03160383
],
[
-0.2434315,
0.30782224,
0.82613798
],
[
-0.85595326,
-1.25331645,
-0.23850784
],
[
0.38366398,
0.85949032,
-0.62308482
],
[
-0.58929897,
0.41043025,
0.32025723
],
[
0.76751989,
0.39472583,
1.4697573
],
[
-0.93793812,
1.36077796,
-0.62050594
],
[
-0.70228079,
-1.53857683,
-0.23375063
],
[
0.54010001,
0.83303082,
0.42294557
],
[
1.24527198,
1.14923077,
-2.41713185
],
[
-0.470078,
-0.57744321,
0.69074275
],
[
-0.3308633,
-0.00787225,
0.05099016
],
[
1.71629036,
-0.98857622,
-0.89462405
],
[
-0.04518817,
-0.49539066,
-0.36122291
],
[
0.78889222,
-0.90863157,
-0.20223165
],
[
-0.86295033,
0.1130881,
0.62144637
],
[
1.31607837,
-0.07490779,
0.84146755
],
[
-0.83248285,
0.30397397,
0.90803456
],
[
0.33306764,
-1.21797122,
-0.05816596
],
[
0.88825238,
-0.67135769,
0.22118205
],
[
-0.96717554,
-0.56506626,
0.76385181
],
[
-0.51042277,
-0.30508182,
-0.26180082
],
[
-0.0938947,
1.05345432,
-0.55019765
],
[
-1.45845252,
-0.38617534,
-0.90717432
],
[
-0.90154527,
-0.31218773,
-0.21026241
],
[
-0.51198943,
-1.29592566,
-0.77127754
],
[
-1.77963918,
1.92177657,
0.41104238
],
[
-0.50680279,
-0.75357798,
0.43748516
],
[
-1.74190686,
-0.57641769,
1.2659293
],
[
-0.42545556,
-0.58638527,
-0.43253707
],
[
-0.0278755,
0.24968409,
-0.5358081
],
[
0.0783142,
0.20201378,
-0.17133322
],
[
0.58010562,
0.42679023,
0.09872174
],
[
-0.81831667,
0.01361098,
-0.5345691
],
[
-0.97135614,
-0.51323552,
-0.63447576
],
[
0.49932859,
0.25255913,
-0.12926765
],
[
0.30293872,
-0.92954088,
0.59055574
],
[
-0.21065016,
0.5154926,
0.09981778
],
[
0.24291193,
0.56756805,
-0.23718456
],
[
-0.43830943,
0.1555172,
-0.14204407
],
[
-0.12083817,
-0.61113886,
-0.04961102
],
[
0.18766112,
0.05150832,
0.29872839
],
[
0.642862,
0.48049829,
-1.29967707
],
[
0.94916336,
0.34035857,
-1.09277773
],
[
-0.47830457,
0.02532399,
0.9989718
],
[
0.35993813,
0.22253711,
0.00073556
],
[
1.14079951,
-0.09078575,
0.00463791
],
[
0.98151857,
0.16633407,
-0.90121707
],
[
-0.34601835,
1.2563101,
-0.83470629
],
[
0.34803632,
-0.69042974,
0.62635595
],
[
0.56262372,
0.22192406,
-0.00653635
],
[
0.18718704,
-0.0996688,
-0.21836188
],
[
1.48435137,
0.11401214,
0.4516782
],
[
0.57850151,
1.24878413,
0.11515044
],
[
-1.58073571,
-0.36798792,
0.57963338
],
[
0.63601152,
-0.88146432,
-0.9857034
],
[
0.47614415,
-0.25403196,
0.13154953
],
[
0.76231029,
0.54199454,
-0.40042609
],
[
0.5305313,
0.99777305,
0.95331169
],
[
-0.44300744,
0.5512146,
-0.22617263
],
[
0.03616416,
0.1553045,
-0.09391372
],
[
-0.50881533,
0.32659378,
-0.44486239
],
[
0.89281668,
-0.92459799,
0.50883254
],
[
-0.67188928,
-0.36283171,
-0.38170094
],
[
-0.12742006,
0.2676465,
-0.10041514
],
[
1.69218432,
0.51491956,
0.04948228
],
[
0.39009045,
-0.49064858,
-0.58416201
],
[
-0.02343176,
0.50161215,
0.13256869
],
[
0.7267795,
-0.39788877,
-0.59199635
],
[
0.29252822,
-1.25829528,
0.14241763
],
[
-0.54653429,
-0.59663095,
-0.57033415
],
[
0.28677965,
0.7028603,
-0.14233612
],
[
0.09980039,
-0.84880841,
1.73192489
],
[
-0.4003055,
0.97084014,
0.41769088
],
[
0.40154134,
0.02936487,
-0.9189211
],
[
0.03141275,
0.10822201,
0.24371306
],
[
-0.93105434,
0.37600334,
-0.01229246
],
[
0.14204282,
-0.00965702,
-0.06142368
],
[
-0.15531953,
-0.56542927,
-0.85899904
],
[
0.37277205,
-0.19925482,
0.85440874
],
[
0.62940832,
0.08766814,
-0.35265667
],
[
0.14084206,
-0.04931566,
0.22266682
],
[
-0.35626133,
0.14239475,
0.21161971
],
[
-0.28368313,
0.92877699,
-0.03223114
],
[
-0.34869088,
-0.34632439,
1.77700866
],
[
-0.61677088,
-0.2491292,
0.4480965
],
[
0.04894126,
0.08791205,
0.53104991
],
[
-0.23501418,
-0.47712162,
0.29874393
],
[
-0.04518823,
-0.01770596,
-0.13212675
],
[
0.24990672,
0.55225837,
0.57634105
],
[
0.03967265,
1.23077097,
0.10166337
],
[
0.53600911,
-0.07177114,
0.12703241
],
[
-0.23256961,
0.13753888,
-0.42244749
],
[
-0.10273902,
-0.91585989,
0.26186377
],
[
-0.47190529,
0.224142,
0.10930739
]
] |
[
[
0.025180203222448624,
-0.004491418453233243,
0.004283116568367792
],
[
-0.004491418453233243,
0.012791013639786599,
0.006636607594917166
],
[
0.004283116568367792,
0.006636607594917166,
0.023480666582948558
]
] | true
| null | null | null | null | null | 2.951942
| 1.018978
| null |
CO_1119525611315759504812219
|
11195256113157595048122195655720341051656439509965971232678728951770701950956366608780133682488596784973802618848496930803802717340238868842765397948335911
|
9880603897296289620888246022429531459644885333400363060298023908112109211482621200378489860197156326879295220207483168842220396245154955461516330434051225
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23023305,
1.50090223,
8.6816087
],
[
1.1545267,
10.3009248,
6.43397383
],
[
1.94406624,
5.62298971,
4.02681377
],
[
2.37376779,
7.11959385,
0.95586086
],
[
10.77261605,
5.34853326,
10.19483862
],
[
9.28170399,
8.5253342,
4.83140156
],
[
7.51037035,
0.21767138,
7.82492979
],
[
5.84067514,
2.3693717,
6.21384529
],
[
9.72869613,
2.62836218,
0.20350944
],
[
9.7480768,
0.48449319,
5.42662548
],
[
1.33795077,
10.00015093,
9.85943576
],
[
6.01297847,
6.527168,
4.46363549
],
[
4.49564272,
10.30090316,
5.87949982
],
[
6.06763222,
2.94431662,
10.10773409
],
[
5.24883525,
6.45745546,
9.67685653
],
[
10.91211398,
6.04582137,
7.07933713
],
[
7.45757419,
4.98149466,
1.19796159
],
[
3.7832453,
0.97778808,
3.01647476
],
[
8.31182858,
7.89357577,
8.13118659
],
[
10.24402576,
6.12316629,
2.07039651
],
[
2.311442,
2.10875531,
5.95174474
],
[
4.28877112,
9.6826721,
0.24182836
],
[
0.47568775,
2.76688996,
3.32201066
],
[
9.09653879,
10.57344571,
10.91117034
],
[
2.98989677,
7.59540192,
6.98618635
],
[
2.98862389,
1.22721404,
11.0910767
],
[
2.94006532,
4.21174864,
8.59113012
],
[
3.67988558,
4.14982052,
0.74642935
],
[
7.1965521,
8.17270634,
0.40228381
],
[
7.53467269,
11.08860652,
2.30546691
],
[
3.47000327,
8.45159944,
3.6958973
],
[
8.56328412,
3.7327828,
4.91760427
],
[
0.81329693,
5.3926017,
8.69434357
],
[
7.70204869,
7.27018047,
5.10688209
],
[
5.88894572,
0.2192352,
6.58873538
],
[
10.73386774,
9.97788055,
5.50913849
],
[
3.84281926,
8.29008513,
1.72226297
],
[
0.23168252,
4.91723968,
3.06167163
],
[
10.1210028,
2.1648776,
4.25599575
],
[
3.52689574,
6.14178221,
8.27627328
],
[
9.89962485,
7.69477194,
6.65424274
],
[
8.09805559,
9.71127627,
7.2518897
],
[
1.22114027,
6.38483587,
5.92608727
],
[
8.259973,
8.6021745,
10.14310132
],
[
9.36230604,
0.88638738,
7.46508931
],
[
1.77818167,
8.84666055,
7.95127343
],
[
3.5366651,
5.9775325,
11.05670296
],
[
2.86852623,
0.07923435,
6.45947483
],
[
9.53966121,
4.73042762,
0.5815871
],
[
1.78221714,
3.70099661,
4.86440443
],
[
2.64342346,
3.42192507,
10.40199244
],
[
4.80042362,
1.57230106,
10.49173291
],
[
8.67331967,
0.80708346,
1.11005979
],
[
5.54420685,
3.98486135,
0.6179732
],
[
8.46409401,
9.49909768,
1.2312545
],
[
10.94806469,
9.91092358,
10.6467095
],
[
2.88794678,
5.27446111,
2.27590777
],
[
2.1647787,
8.67290455,
11.08866283
],
[
6.55716604,
4.16684816,
5.40956476
],
[
10.04807969,
7.47807603,
3.42041257
],
[
8.64258237,
10.43603514,
4.06981984
],
[
1.21052901,
0.82041279,
10.18672168
],
[
3.37994262,
10.72478348,
10.11337552
],
[
9.63175324,
6.44276148,
8.85968772
],
[
9.87791561,
4.65840509,
6.15484949
],
[
8.44956669,
6.82198988,
1.37981369
],
[
5.97957941,
9.84531449,
1.26814827
],
[
6.19150693,
6.01474146,
2.65600254
],
[
5.35111153,
8.43485946,
4.41245345
],
[
2.37453797,
8.94221886,
5.44452742
],
[
9.80335063,
1.18382412,
10.13458252
],
[
6.78512284,
6.1892374,
11.03290342
],
[
4.5355181,
8.73817217,
7.10724011
],
[
0.38170742,
10.97861278,
8.11551352
],
[
5.01009759,
4.3435972,
9.26087212
],
[
1.82771537,
1.37123575,
3.86487257
],
[
1.4212488,
2.70751042,
7.78435119
],
[
0.46416118,
6.2082196,
0.47401437
],
[
3.3021077,
11.20990376,
1.30288751
],
[
5.95626897,
0.84272351,
2.94689738
],
[
4.22464416,
1.93318522,
4.81274383
],
[
6.57287095,
6.97706436,
8.29551652
],
[
7.51202753,
11.14910621,
9.70497919
],
[
3.76871175,
6.49566493,
4.76320888
],
[
0.41113412,
0.88364698,
5.95632969
],
[
1.74499186,
7.46727308,
2.8475788
],
[
8.75417165,
4.5932732,
3.04359578
],
[
10.66523875,
3.42180033,
9.81568613
],
[
3.24465453,
2.38911378,
1.55664328
],
[
7.74883282,
3.2104011,
11.26216765
],
[
11.22370179,
2.31435551,
1.48184649
],
[
3.81350019,
10.40828748,
3.90882182
],
[
7.79231281,
1.86913179,
5.45373336
],
[
5.35037613,
8.24376222,
10.61749331
],
[
6.64947753,
2.37926942,
8.11264397
],
[
3.91966579,
3.07602877,
7.11717919
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4121"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6899270796257421028191986
|
6899270796257421028191986362960199090884180458770037080634963200865882739523149239363082584874662455853629962640271933117309622663425737799307767538565505
| 2025-04-16T21:38:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.66316
|
[
[
0.65419107,
-0.96746131,
0.50328382
],
[
-1.44141953,
-0.83831053,
0.05291404
],
[
0.68703875,
0.27030188,
1.2079209
],
[
-0.89057319,
0.74720987,
0.52321749
],
[
-0.33342434,
0.43454916,
-1.50338536
],
[
0.31389477,
0.23969477,
0.14464891
],
[
1.32688799,
-0.85477889,
0.6105914
],
[
0.35551876,
0.73898661,
-0.87720575
],
[
-0.54168768,
-0.70228202,
-1.2800293
],
[
-0.4555847,
-0.13713701,
-0.07335601
],
[
-1.76978702,
-0.4281551,
-1.31525486
],
[
-1.22839041,
0.24376831,
-0.2041203
],
[
-0.6089819,
-0.12609497,
0.62156801
],
[
0.78661441,
-0.56569006,
-0.79226278
],
[
0.56877805,
1.11228616,
-0.19992135
],
[
-0.40778133,
-0.60548018,
0.19728849
],
[
0.92939534,
-0.04206503,
-0.16526322
],
[
0.45686838,
-0.75158049,
-0.356031
],
[
0.71267935,
0.37552292,
-0.73924026
],
[
-0.69154901,
0.96431949,
0.64317668
],
[
0.37991887,
-0.39411048,
-0.49645511
],
[
0.09889976,
-0.84834868,
2.14615
],
[
-0.58554505,
0.47753883,
0.6370543
],
[
-1.41600953,
0.13880893,
0.78739999
],
[
-0.10044096,
-0.57718599,
-0.73133473
],
[
-0.23345445,
-0.03679385,
0.00547153
],
[
-0.33458741,
-0.11784833,
-0.9404183
],
[
-0.21501417,
0.57229116,
-0.16760298
],
[
0.72646079,
-0.5867556,
-0.41567161
],
[
0.0402751,
-0.37008373,
-0.14851263
],
[
1.43651355,
-0.3029081,
1.41653065
],
[
0.01509666,
-0.67669188,
0.42671938
],
[
-0.46279691,
-0.56428081,
1.72403913
],
[
-0.35520674,
0.209613,
-0.05333539
],
[
0.58528306,
0.31763993,
0.3889609
],
[
-0.00759849,
-0.41961378,
-0.10821571
],
[
0.15745108,
-0.27753747,
-2.66593729
],
[
-0.1445772,
0.47422954,
0.57055223
],
[
-0.0552389,
-0.36241145,
0.33476388
],
[
0.6057557,
0.03061933,
0.52900373
],
[
0.28030914,
-0.09334975,
-1.23888427
],
[
-0.9613403,
0.48612943,
0.34441508
],
[
0.66892009,
0.67160375,
-1.61130571
],
[
-0.38613776,
-0.24802627,
0.38709708
],
[
0.47890447,
0.43821961,
0.38265392
],
[
0.36954605,
0.23498012,
0.135129
],
[
0.53072031,
0.34157914,
-0.00877807
],
[
0.34702824,
0.13646669,
-0.18565764
],
[
0.0962139,
0.75775292,
-0.10625118
],
[
-0.5845463,
0.75637895,
-0.38974185
],
[
-0.03743157,
0.13599498,
-0.4924313
],
[
-0.34175718,
-0.19937268,
0.4274224
],
[
-0.34556301,
-0.673208,
-0.38731122
],
[
-0.72724818,
0.37466326,
1.19780323
],
[
0.19713691,
0.08944847,
-0.02106855
],
[
1.24926409,
-0.31920479,
0.25069618
],
[
0.56199998,
-0.41633013,
-0.10219322
],
[
-0.06860591,
-0.55340823,
-0.10469172
],
[
-0.51613474,
0.14897216,
0.58861247
],
[
-0.06282574,
0.0123193,
0.49757289
],
[
-0.02507126,
0.104599,
-0.07687781
],
[
0.85769022,
-0.35502725,
0.47778842
],
[
-0.02091611,
1.20880618,
-0.47870952
],
[
0.13286756,
-0.15576864,
0.97706384
],
[
-0.10522954,
0.49059295,
-0.13946304
],
[
0.13567035,
-0.90660752,
-0.09645505
],
[
0.24581611,
0.54435168,
0.16479009
],
[
-0.46987137,
-0.25973751,
0.02682911
],
[
0.59813158,
0.49234763,
0.29396091
],
[
-0.51077054,
0.97977103,
1.26962545
],
[
0.0150933,
0.0244283,
0.81424422
],
[
-0.47308264,
0.08492841,
-0.15199898
],
[
-0.27758996,
0.14517287,
-0.0449535
],
[
0.28847348,
1.31766949,
-0.42590603
],
[
0.0867003,
-0.09028911,
-0.2381
],
[
-0.08177653,
-0.61388421,
0.3391533
],
[
-0.18232696,
0.69851773,
0.03858353
],
[
0.59998816,
0.15733812,
0.8741876
],
[
0.05658482,
0.33246624,
-1.62268314
],
[
-0.17781287,
0.20488952,
0.41692891
],
[
-0.51659876,
0.30731422,
-0.51129485
],
[
-1.11039821,
-0.41597375,
0.31462621
],
[
-0.22778844,
-0.12109838,
-0.23223108
],
[
-0.22529323,
-0.6615213,
0.53879202
],
[
0.38922936,
-0.01755321,
0.53335801
],
[
0.12985282,
-0.42040067,
-0.93867463
],
[
0.79957509,
0.63088747,
-1.54408579
],
[
-0.52186572,
0.41556804,
0.25925537
],
[
0.51718567,
0.1129524,
0.01605002
],
[
0.43578042,
-0.02322777,
0.18312589
],
[
0.38256655,
-0.65293076,
-0.70728098
],
[
0.09589908,
0.45051041,
0.62317327
],
[
-0.24881122,
-0.76048816,
0.00142879
],
[
-0.3182037,
-0.27618834,
-0.10728329
],
[
-0.43378384,
-0.43981038,
0.22870157
],
[
0.78996802,
-0.41591447,
-0.90366705
]
] |
[
[
0.04683264929464137,
-0.004616967632636174,
-0.003236382457890875
],
[
-0.004616967632636174,
0.03439244109833912,
0.005531318685436157
],
[
-0.003236382457890875,
0.005531318685436157,
0.030028006142030456
]
] | true
| null | null | null | null | null | 2.684965
| 0.958791
| null |
CO_1024816432583973074376724
|
10248164325839730743767244304817196312548380312932645394870240562368354334339054603781265720580646339145748075353655279271188727300220473823881675905322817
|
7590474897503448344074449540915999721754630780986887136020921728863691513676300455463092795773269841582097343020672265973137183740878219697693796282828548
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.05213148,
1.36929692,
8.3464143
],
[
1.14053266,
10.34305476,
6.38330037
],
[
1.88438499,
5.5970992,
4.00588469
],
[
2.25841574,
7.0636457,
0.9548446
],
[
0.00131208,
4.92197351,
10.24907738
],
[
9.33641609,
8.48778852,
4.79510938
],
[
7.52982025,
0.47225716,
8.2115556
],
[
5.90429805,
2.62016219,
6.37039148
],
[
9.73635786,
2.43771314,
0.163884
],
[
9.74514234,
0.74256575,
5.21148818
],
[
1.46801912,
9.99422501,
9.72739664
],
[
6.00850749,
6.46308624,
4.39279294
],
[
4.61613386,
10.73600166,
5.83161445
],
[
6.02585734,
2.68039269,
10.2358959
],
[
5.18238596,
6.40780834,
9.6187357
],
[
10.94165726,
6.00993943,
7.11339818
],
[
7.21110388,
4.89122669,
1.23800963
],
[
3.92290468,
1.05636509,
3.06356604
],
[
8.44489733,
7.93149328,
8.44892465
],
[
10.20093392,
5.8513486,
2.01482722
],
[
2.40659584,
2.1376749,
6.11511505
],
[
4.15143419,
9.70521485,
0.15131817
],
[
0.84757222,
2.62985757,
3.08155499
],
[
9.42867387,
10.42668089,
10.96602701
],
[
2.95214432,
7.60075808,
6.76297198
],
[
2.43171799,
1.28890095,
0.00874902
],
[
2.86961625,
4.14989938,
8.74013671
],
[
3.61278325,
4.13871666,
0.63727196
],
[
7.09783522,
8.2282302,
0.53106727
],
[
7.48137871,
11.14432559,
2.26538534
],
[
3.35832981,
8.47384977,
3.6577337
],
[
8.53884197,
4.0320879,
4.88190644
],
[
1.11034439,
5.16736207,
8.35126335
],
[
7.7073048,
7.37420161,
4.86951633
],
[
6.06651445,
0.43081106,
6.77481012
],
[
10.65917722,
10.17591431,
5.3226756
],
[
3.27457304,
8.72006301,
1.76549166
],
[
0.35867388,
4.66746681,
2.93091082
],
[
10.44121999,
2.21208932,
4.03512694
],
[
3.60586181,
6.22532541,
8.12110635
],
[
9.74984705,
7.70264111,
6.77890779
],
[
8.14579877,
9.81936506,
7.85898155
],
[
1.28682583,
6.33332345,
6.09399212
],
[
8.36469499,
8.78108364,
10.2909497
],
[
9.25721528,
1.02659239,
7.14752528
],
[
1.85749736,
8.8752824,
7.88513865
],
[
3.51235154,
6.04641991,
11.09416752
],
[
2.87968731,
0.07135363,
6.61272163
],
[
9.97616594,
4.41118341,
0.4984376
],
[
2.10981134,
3.67542638,
4.82454197
],
[
1.92858894,
3.90854142,
10.67471706
],
[
3.96492213,
2.26067474,
10.55056376
],
[
8.90495483,
0.81173119,
1.15520636
],
[
5.56762492,
3.72028857,
0.66452406
],
[
8.4687977,
9.59131468,
1.307817
],
[
11.0960318,
9.62583231,
10.77076695
],
[
2.84787348,
5.34931387,
2.13220216
],
[
2.43273482,
8.58842337,
10.82122368
],
[
6.62262762,
4.45934601,
5.42270205
],
[
10.1890601,
7.33488286,
3.48511304
],
[
8.42022134,
10.66982892,
4.04799924
],
[
0.851439,
0.76735413,
10.14009967
],
[
3.19629457,
10.93070271,
10.25723669
],
[
10.08475017,
6.20829302,
8.95764132
],
[
9.95635859,
4.58097679,
6.1779833
],
[
8.41355515,
6.78038879,
1.40083193
],
[
5.97379963,
9.80932447,
1.22003008
],
[
6.19341245,
5.39295621,
2.80008203
],
[
5.24922227,
7.84313207,
3.27198673
],
[
2.11618569,
8.92360497,
5.21194419
],
[
9.3817233,
0.67983368,
9.65694405
],
[
6.55696766,
6.19418818,
11.1788311
],
[
4.58425001,
8.84102217,
6.41263371
],
[
0.16185238,
10.60133657,
8.17622654
],
[
4.83105567,
4.40228858,
9.59122166
],
[
2.07958093,
1.3079457,
4.00850284
],
[
1.61929786,
2.42794321,
7.99079011
],
[
0.33903954,
6.35476939,
0.38872676
],
[
3.17329218,
0.01483208,
1.50150644
],
[
5.88667629,
0.99385146,
2.46366449
],
[
4.53181594,
1.60604557,
5.1391976
],
[
6.81732766,
6.93800403,
8.4217003
],
[
6.59421957,
0.75517882,
9.97653573
],
[
3.68950482,
6.64428927,
4.83073074
],
[
0.36920719,
1.07431438,
6.19565842
],
[
1.64378136,
7.37703479,
3.0878208
],
[
8.7024374,
4.52565924,
2.99030304
],
[
10.71331378,
3.0007481,
9.70870786
],
[
2.76860865,
2.56286004,
1.76350197
],
[
7.77838879,
3.20427272,
11.19432993
],
[
0.03971064,
2.2210562,
1.34301905
],
[
4.13818881,
10.46449384,
3.89172553
],
[
7.90567607,
2.23091733,
5.28398779
],
[
5.34409162,
8.35822185,
10.53163151
],
[
6.77678384,
2.65645958,
8.15992094
],
[
3.91037544,
3.22657041,
7.21932166
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2703"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6909469041868925065150689
|
690946904186892506515068915747240164036028906918584934518154912869752866113169533634285288198961200034844275292941813413387988428272832517927357514002486
| 2025-04-16T18:24:30
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.787178
|
[
[
0.40525716,
0.34933993,
-0.48956264
],
[
0.3169724,
-0.45923452,
-2.54366258
],
[
1.06542089,
0.78561208,
0.15837263
],
[
0.39022022,
-0.95320646,
0.02227131
],
[
-0.13633411,
-0.05642452,
-0.38496454
],
[
-0.71671744,
0.11709251,
0.52212686
],
[
0.08596144,
-0.50672757,
0.01744131
],
[
0.24276985,
1.7443527,
0.57741619
],
[
-0.77503836,
-0.15892485,
0.07959725
],
[
-0.89132248,
-0.41803695,
0.85687591
],
[
0.18643121,
0.94695987,
1.03934906
],
[
-0.37013912,
0.13001643,
-1.08603073
],
[
-0.4549453,
0.5562569,
-0.54949492
],
[
-0.06267604,
0.14274407,
-0.57672783
],
[
-0.54408839,
-0.26888464,
1.98680762
],
[
1.15725956,
-1.40105984,
1.09665385
],
[
1.95587784,
1.42102144,
0.56100677
],
[
0.18151856,
-0.24341834,
-0.15646811
],
[
0.70364523,
0.79429759,
0.21492958
],
[
0.05241192,
0.40108132,
-0.67533144
],
[
0.10108902,
0.62775011,
0.85803365
],
[
1.15596599,
-1.04396885,
0.17368281
],
[
0.73883808,
1.74272324,
0.1166807
],
[
1.07202302,
1.61576863,
-0.7413893
],
[
-0.61351569,
-1.32986128,
-0.66590435
],
[
1.26684538,
0.81898853,
0.99026672
],
[
0.09734694,
-0.49271673,
-0.09503995
],
[
-1.62077861,
0.83642364,
-0.00899648
],
[
-0.41654539,
-0.69228978,
0.27516316
],
[
-0.88935134,
-0.27238304,
-0.52087111
],
[
0.78990984,
-0.88013956,
-0.35032205
],
[
-1.38174028,
-0.88770671,
1.73986526
],
[
-0.2810533,
0.05114236,
-0.26762681
],
[
0.38641403,
0.5776688,
0.18765175
],
[
0.07286762,
0.20101536,
-0.47963948
],
[
0.98780709,
-0.06744663,
0.77294319
],
[
-1.0556516,
-0.7743375,
0.9204584
],
[
-0.75010117,
-0.66789557,
0.04349098
],
[
0.35749672,
0.40626624,
-0.41108484
],
[
0.03935448,
0.6213248,
-0.7712671
],
[
-0.78258912,
1.87556034,
-1.12646403
],
[
0.02539735,
0.22917311,
-0.22022198
],
[
0.28718663,
-0.89758839,
0.41328724
],
[
0.4110769,
-0.17291582,
-0.02386088
],
[
-0.58155723,
-0.30432328,
-1.08523736
],
[
-0.74167074,
1.36243645,
1.94377927
],
[
0.78476803,
-0.92412181,
-0.00664553
],
[
0.17228685,
0.00166869,
0.66947971
],
[
0.640305,
-0.11787275,
0.17234247
],
[
-0.27430168,
-0.07686027,
-0.06689555
],
[
-0.1482582,
-0.08330148,
0.1742773
],
[
0.48386535,
0.45259826,
-0.48355267
],
[
-0.15083378,
-0.95229844,
0.15662928
],
[
-1.14645777,
-0.54607537,
0.09357227
],
[
-0.18022377,
0.17886545,
0.70099411
],
[
-0.77143267,
0.19921333,
-0.83189263
],
[
0.13822045,
-0.35941826,
-0.26115398
],
[
0.14176593,
0.14540187,
-0.40605936
],
[
0.65582758,
-0.61428944,
-1.09802353
],
[
0.54650146,
-0.62101595,
-0.76038479
],
[
-0.02533832,
-0.10342263,
0.41311869
],
[
-0.56373759,
-0.98928722,
-0.7001307
],
[
-1.50320711,
-0.3270303,
-0.99568123
],
[
-0.44293253,
0.18838329,
0.51798353
],
[
0.29979506,
0.10714861,
-0.78060832
],
[
-0.15949074,
-0.26362905,
0.30329369
],
[
0.42506784,
-0.23020797,
-0.66104572
],
[
0.24524964,
-0.17128432,
0.52277084
],
[
-1.04751905,
-0.39217582,
0.6333196
],
[
0.9864479,
-0.28688307,
-0.51082492
],
[
0.16937052,
-0.7749001,
0.22209363
],
[
-0.45250906,
0.23045248,
-0.43167569
],
[
-0.24483773,
0.00983353,
0.22059167
],
[
-0.51418017,
0.43382086,
0.83072805
],
[
-0.05475921,
0.25054989,
0.50464192
],
[
-0.2693498,
-0.23367565,
-0.11597242
],
[
0.38818527,
-0.18868962,
-0.07613058
],
[
0.35833523,
-0.01690153,
-0.33202193
],
[
-0.65740893,
0.21292495,
0.17340812
],
[
0.38053639,
0.56955956,
0.90753387
],
[
0.45205964,
-0.18421166,
-0.33702986
],
[
-0.41531654,
-0.27902935,
-0.32714175
],
[
0.17475092,
0.85006813,
-0.62288396
],
[
-0.25288358,
0.32510521,
0.40009697
],
[
-0.72197637,
-0.52169425,
-0.63844327
],
[
0.26867083,
0.6813437,
0.57518164
],
[
0.38619039,
-0.00925685,
-0.21785209
],
[
0.07403169,
0.75192873,
0.4755406
],
[
-0.198733,
0.46877287,
0.12898307
],
[
-0.06917818,
-0.50739681,
-0.3186286
],
[
-0.23140348,
-0.04190975,
-0.31638156
],
[
0.20737869,
-1.14627497,
-0.71686015
],
[
0.51242379,
0.65027794,
-0.01032352
],
[
0.16915322,
-0.12617809,
-0.38916121
],
[
0.5948505,
-0.86495097,
0.97303998
],
[
-0.65601808,
-0.21800186,
0.40761471
]
] |
[
[
0.04523043404778661,
-0.0046498333849611,
-0.0030982267782196315
],
[
-0.0046498333849611,
0.042677858809260186,
0.004876669393726807
],
[
-0.0030982267782196315,
0.004876669393726807,
0.03203105236573429
]
] | true
| null | null | null | null | null | 2.604148
| 1.016177
| null |
CO_7799255062317622332182529
|
7799255062317622332182529887731970355885973258992612119159908131517207112285692586886973326289721787741119173623034366169319547975543877945913937347337145
|
7616143419366244307753858591440384919893904242121623011278874815280675396412227127104052870423256375473417747144135019761955535557168021069584917252758696
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.19791709,
1.4524428,
8.53849087
],
[
0.9575748,
10.32595099,
6.58423982
],
[
1.84098545,
5.57068276,
3.90296977
],
[
2.25555469,
7.14775425,
0.97331223
],
[
11.15029638,
5.15314903,
10.19330596
],
[
9.19796705,
8.58761467,
4.76796718
],
[
7.56098796,
0.48022455,
8.32002959
],
[
5.87013843,
2.48608885,
6.25126227
],
[
9.77996394,
2.4124701,
0.07874548
],
[
9.67165196,
0.76416067,
5.43537948
],
[
1.55484019,
9.90018407,
9.70804689
],
[
5.90823711,
6.63747149,
4.4079597
],
[
4.51475114,
10.63356484,
6.12511769
],
[
6.10017239,
2.55211033,
10.28140772
],
[
5.23107493,
6.43859753,
9.47680248
],
[
10.88736254,
6.00857739,
6.96509696
],
[
7.13998591,
4.8830625,
1.19130083
],
[
3.95914531,
1.05679357,
3.01968884
],
[
8.41436125,
7.91715755,
8.30496321
],
[
10.11488213,
5.94599227,
2.07439641
],
[
2.42547031,
2.10781099,
5.9520444
],
[
4.26444057,
9.74619644,
0.24950821
],
[
0.65986694,
2.50659726,
3.16451449
],
[
9.5616717,
10.28949861,
11.15729555
],
[
2.93761077,
7.58576591,
6.68769539
],
[
2.53018629,
1.23493626,
0.02541955
],
[
2.85368101,
4.23134242,
8.56560872
],
[
3.72864083,
4.16558197,
0.51615713
],
[
7.21186228,
8.17670952,
0.37577504
],
[
7.54892901,
11.07313489,
2.26171683
],
[
3.41367863,
8.66323172,
3.71771235
],
[
8.58437918,
3.85063393,
4.7447842
],
[
1.05166106,
5.35254324,
8.50987548
],
[
7.63095904,
7.36616975,
5.01948922
],
[
6.00417133,
0.33926466,
6.95166226
],
[
10.45196924,
10.18396033,
5.46812245
],
[
3.71277062,
8.53937491,
1.71380195
],
[
0.24520423,
4.74674432,
3.02670183
],
[
10.24968589,
2.24466008,
4.23417492
],
[
3.65080512,
6.19291032,
8.11450338
],
[
9.77019968,
7.57950429,
6.74404926
],
[
7.9879899,
9.82611237,
7.89895232
],
[
1.13697847,
6.51221775,
5.76771419
],
[
8.47607479,
8.76325761,
10.22113542
],
[
9.37800631,
1.17032088,
7.4751972
],
[
1.8753669,
8.73914424,
7.84439079
],
[
3.51921963,
6.15534708,
11.06496594
],
[
2.77462295,
0.07612722,
6.68392423
],
[
9.90232026,
4.50448952,
0.43617809
],
[
1.95720614,
3.67451832,
4.70665165
],
[
2.22849519,
3.73363932,
10.47221141
],
[
4.22010328,
2.0462035,
10.84321932
],
[
8.8900022,
0.80238079,
1.16517772
],
[
5.64595857,
3.7203766,
0.80797408
],
[
8.62073582,
9.47449262,
1.32611196
],
[
0.12652571,
9.81057729,
11.19934042
],
[
2.85686053,
5.29135256,
2.08399345
],
[
2.46569735,
8.59006627,
10.87816793
],
[
6.66658821,
4.31823645,
5.53249118
],
[
10.04973415,
7.43293196,
3.5548965
],
[
8.44204149,
10.56013122,
4.00478799
],
[
1.14383477,
0.90286666,
10.02631415
],
[
3.36526938,
10.93921721,
10.23640153
],
[
10.02290419,
6.2591209,
8.91802925
],
[
9.72611413,
4.62564604,
6.17233926
],
[
8.48774921,
6.7834463,
1.23506587
],
[
6.14746149,
9.79408668,
1.24967941
],
[
6.06822453,
5.8211848,
2.62880607
],
[
5.45907637,
8.40658124,
3.72825438
],
[
2.01390646,
9.05513642,
5.33741512
],
[
9.61167082,
0.79113531,
10.00207798
],
[
6.64021698,
6.1321317,
11.04711113
],
[
4.57347368,
8.73259769,
6.55459673
],
[
0.13090379,
10.5483656,
8.334873
],
[
4.85733468,
4.32224825,
9.56961995
],
[
1.90638834,
1.2188466,
4.00902921
],
[
1.55195036,
2.78102754,
7.78042561
],
[
0.29783974,
6.41190896,
0.52402766
],
[
3.3544253,
11.22474921,
1.43139351
],
[
5.83765876,
0.81279492,
2.40366817
],
[
4.36977209,
1.69517628,
5.04648063
],
[
6.78126321,
6.95264204,
8.33637077
],
[
6.70423041,
0.5685895,
10.103471
],
[
3.720714,
6.68548148,
4.75629751
],
[
0.41257002,
1.0599135,
6.41205103
],
[
1.71627405,
7.40809714,
2.93688149
],
[
8.60108052,
4.60422843,
2.90825806
],
[
10.68038772,
3.123711,
9.64533409
],
[
2.96163486,
2.46648646,
1.78443263
],
[
7.83538957,
3.17171601,
11.24132876
],
[
0.13644847,
2.07067522,
1.3262316
],
[
3.94360286,
10.65173778,
4.21600674
],
[
7.82391081,
1.90666195,
5.27977399
],
[
5.39128317,
8.3181754,
10.53604754
],
[
6.57220251,
2.53676072,
8.16438184
],
[
4.01204083,
3.27345062,
6.96024485
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1825"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6878651984206720471905908
|
6878651984206720471905908695643730576666495292161505162297928344793832166784647673429465043394893966816726887649637695350109315802797376772456748327892469
| 2025-04-16T16:50:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.879731
|
[
[
-0.12895887,
-0.5629467,
0.65202657
],
[
0.17066689,
-0.12861866,
-0.52535029
],
[
0.07709652,
-0.44924515,
0.02414056
],
[
-0.81203011,
1.18788427,
-0.12390214
],
[
0.65683464,
-0.44392989,
0.13730322
],
[
-0.21241159,
0.47357859,
-0.72696623
],
[
0.39998382,
0.63934156,
0.19947087
],
[
-0.71140172,
0.12732722,
0.28482728
],
[
-0.18035527,
0.54787074,
-0.27648061
],
[
1.22968707,
-0.25830021,
-1.78597459
],
[
0.08257653,
0.00071827,
0.74275429
],
[
0.64394429,
-0.58836297,
0.33687989
],
[
-0.36014303,
0.65636673,
-0.09573948
],
[
-1.42425093,
1.48370777,
0.66962119
],
[
-0.78271605,
-0.92267892,
-0.48400268
],
[
0.98452076,
-0.98513134,
0.16271259
],
[
-1.52799442,
-0.87784119,
-0.44010243
],
[
-0.7723237,
0.17809247,
-1.04743542
],
[
-0.15496731,
-1.22917365,
-0.77695646
],
[
1.37274644,
-0.16021585,
0.1028574
],
[
0.0744173,
0.01882228,
-0.63966935
],
[
-1.23027639,
0.84992098,
-0.29486376
],
[
1.14054197,
-0.56829932,
0.92796697
],
[
-0.16757301,
0.15473896,
-0.16854866
],
[
0.15643552,
-0.33586923,
0.48192158
],
[
0.0279257,
-1.09352489,
0.90863884
],
[
0.35225105,
0.52867256,
0.64098698
],
[
0.4807009,
-1.82519242,
-0.51294313
],
[
0.06509174,
-0.64154039,
0.59894031
],
[
0.06380203,
0.10793306,
0.59433231
],
[
-0.14356603,
0.14664347,
0.30615893
],
[
-0.38851066,
-0.02798386,
-0.91763928
],
[
-0.68021588,
-0.0004209,
0.02236066
],
[
0.55744693,
-0.20543497,
-0.2529668
],
[
0.5353022,
0.10691563,
0.56178351
],
[
-1.29280316,
-0.35315312,
-0.40453027
],
[
-1.43912788,
-1.56393282,
0.87347894
],
[
-0.59032118,
-0.0323677,
0.07000677
],
[
-0.54547804,
-0.08935853,
1.01195386
],
[
-0.51925829,
0.2844338,
-1.21602805
],
[
-0.07782152,
-0.22967358,
0.75445153
],
[
-0.591179,
0.06310859,
0.21917111
],
[
-0.72197312,
0.53402955,
-0.2866766
],
[
0.25733614,
0.61380471,
-1.02755516
],
[
-0.41300723,
0.67855455,
0.95647935
],
[
0.24481742,
-0.71099024,
0.30410391
],
[
0.35988966,
-0.22714306,
-0.15263646
],
[
0.28191358,
-0.41009993,
0.63959357
],
[
-0.32142554,
-0.06337684,
0.42011564
],
[
-0.59155194,
1.24791893,
-0.83843287
],
[
-0.0789784,
0.03193436,
0.27130038
],
[
0.75397869,
0.25141275,
-0.6124132
],
[
0.27974366,
-0.65720061,
-0.209213
],
[
0.62132147,
0.00836471,
-0.43122249
],
[
0.43004274,
0.7063325,
0.03708024
],
[
-0.50444144,
-0.09070913,
0.06615406
],
[
-0.00869833,
0.15921421,
-0.07677455
],
[
0.2107131,
0.39133237,
0.08224136
],
[
0.00911213,
-0.09663829,
0.03415929
],
[
-0.79877943,
-0.13467109,
-0.37737194
],
[
0.47454087,
-0.03473382,
0.23086819
],
[
-0.11448156,
0.18570039,
-0.62617029
],
[
0.74715133,
-0.29329693,
0.41777153
],
[
-0.07807315,
-0.19948158,
0.33769282
],
[
0.75434152,
0.9658458,
0.34316826
],
[
0.335562,
-0.37252566,
0.28038599
],
[
-0.19948549,
0.04731341,
-0.25271714
],
[
-0.14689675,
0.57465429,
0.72532701
],
[
-0.24659073,
0.79998727,
-0.76448029
],
[
0.47616576,
-0.50168995,
0.35006098
],
[
-0.19157091,
-0.01164702,
0.24750529
],
[
0.94818883,
0.26904057,
0.86840041
],
[
-0.51807335,
-0.40483124,
0.06538549
],
[
0.50796989,
-0.70948885,
0.24838508
],
[
-0.67880961,
0.57821318,
-0.22054038
],
[
0.23751388,
-0.06096302,
-0.07691681
],
[
0.26694619,
0.98188972,
0.1551015
],
[
0.14995892,
0.0654025,
0.34518133
],
[
-0.24550384,
0.91712443,
0.2058246
],
[
-0.21971028,
-0.26405836,
-0.01108789
],
[
0.34284392,
0.24209616,
0.28719378
],
[
0.86221032,
0.28457638,
0.08699368
],
[
-0.07155115,
-0.90498994,
-0.53038184
],
[
0.23786865,
0.3241044,
-0.23458545
],
[
-0.31514723,
0.40460895,
0.13501404
],
[
0.40472937,
-0.50073538,
-0.44852535
],
[
-0.05180555,
-0.04557487,
-0.00011914
],
[
0.03318751,
0.1688597,
-0.21510651
],
[
-0.03447827,
0.71624898,
-0.32914153
],
[
0.76655329,
-0.27238814,
-0.53424066
],
[
-0.71884249,
0.99560718,
0.17808336
],
[
-0.01571236,
0.42926569,
-0.55097425
],
[
0.6219845,
-0.17827228,
-0.08248912
],
[
1.09716389,
0.0474703,
-0.29918275
],
[
0.0602799,
-0.33346104,
-0.08452428
],
[
0.26996022,
-0.17377108,
0.3478987
]
] |
[
[
0.06227632410475378,
-0.0033900008522705816,
0.001416549299581441
],
[
-0.0033900008522705816,
0.04344020414880841,
0.0023993194508608825
],
[
0.001416549299581441,
0.0023993194508608825,
0.041308211829325925
]
] | true
| null | null | null | null | null | 2.297812
| 0.872072
| null |
CO_8258495499525444068635549
|
8258495499525444068635549070563311421990175562137209010853777080245987042335031583542837633358091431509701986180341201667934179022645007758006943381458120
|
1373780712434324065792252459134870867435451982709151904210290854915035524278571844076343371179405192754124091442033834404682591623638246144150360938703158
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.27397395,
1.49019524,
8.33440101
],
[
1.05235273,
10.38193154,
6.33144218
],
[
2.02356626,
5.59744894,
4.0617668
],
[
2.23674174,
7.10859433,
0.80104753
],
[
11.24006925,
5.06256259,
10.14817821
],
[
9.15500143,
8.48729693,
4.80817315
],
[
7.5454863,
0.37478699,
8.39865872
],
[
5.92788799,
2.58624469,
6.3529391
],
[
9.7672898,
2.28828927,
0.04807253
],
[
9.57983909,
0.67895655,
5.37449538
],
[
1.37389524,
9.81549557,
9.59825153
],
[
5.75168027,
6.43295938,
4.44889609
],
[
4.58609265,
10.53271869,
6.03645749
],
[
6.0246325,
2.55469755,
10.31944771
],
[
5.20505277,
6.49945943,
9.69154733
],
[
10.80487831,
6.03943512,
6.96759863
],
[
7.30740235,
4.85988122,
1.2934603
],
[
4.13456483,
1.12176753,
3.13144104
],
[
8.44183541,
7.97352739,
8.49828229
],
[
10.18180205,
5.88278097,
2.12144815
],
[
2.46666796,
2.09941806,
5.96714058
],
[
4.63359349,
10.05730535,
0.11308795
],
[
0.7451831,
2.58089646,
3.00046905
],
[
9.50815634,
10.34846915,
11.30163517
],
[
2.95696969,
7.52692169,
6.65593163
],
[
2.32501866,
1.24989727,
0.1163222
],
[
2.84467356,
4.21741342,
8.52164247
],
[
3.59551951,
4.27996772,
0.63056113
],
[
7.20291964,
8.10027097,
0.51994879
],
[
7.52930702,
11.06756007,
2.37558811
],
[
3.26481852,
8.9881177,
3.21420217
],
[
8.50928521,
3.84420622,
4.83593961
],
[
0.94029259,
5.1772462,
8.25611076
],
[
7.31024584,
7.66452555,
4.85492341
],
[
6.02668836,
0.35788353,
6.8501181
],
[
10.62367097,
10.13291821,
5.3682153
],
[
3.57649561,
8.791464,
1.15055852
],
[
0.37681045,
4.6854152,
3.03017819
],
[
10.31763815,
2.06870897,
3.93293292
],
[
3.59561094,
6.25230074,
8.31356291
],
[
9.59743603,
7.69001104,
6.59277324
],
[
8.10592373,
9.83458076,
8.00028926
],
[
1.22310288,
6.40755569,
5.90138364
],
[
8.50276177,
8.62421977,
10.4626717
],
[
9.26076426,
0.93235035,
7.27981897
],
[
1.76640052,
8.94076346,
7.66109825
],
[
3.74385857,
6.20364621,
11.24534599
],
[
2.88168007,
0.11949391,
6.50531737
],
[
10.06899291,
4.29932471,
0.44383721
],
[
2.04330155,
3.66206714,
4.80536025
],
[
1.9352395,
4.22294462,
10.44538202
],
[
3.87157434,
2.21717096,
10.79881564
],
[
8.89909972,
0.6928928,
1.23522312
],
[
5.46354441,
3.789056,
0.95654857
],
[
8.58417332,
9.34879272,
1.53991622
],
[
0.02324303,
9.977264,
11.12705347
],
[
2.86404483,
5.30159674,
2.18760774
],
[
1.73913222,
8.02572037,
10.41035093
],
[
6.65066146,
4.41182568,
5.45902698
],
[
10.20688839,
7.25137534,
3.70202216
],
[
8.3075604,
10.62850518,
4.20287534
],
[
0.95371992,
0.97585027,
10.02757049
],
[
3.00423828,
10.77845926,
10.27280168
],
[
10.03910363,
6.42191964,
8.86604961
],
[
9.72754222,
4.5315855,
6.17286268
],
[
8.44469159,
6.65836771,
1.31147044
],
[
6.21511364,
9.79714362,
1.37799994
],
[
6.20243111,
5.53681533,
2.77983035
],
[
4.72288655,
7.83986225,
3.645987
],
[
2.2673236,
9.18313009,
5.07206468
],
[
9.27678152,
0.61624091,
9.95796003
],
[
6.54418192,
6.12353336,
11.13663192
],
[
4.61095263,
8.70534275,
6.68345326
],
[
0.13010539,
10.77932337,
8.16136127
],
[
4.8818712,
4.29879891,
9.63696767
],
[
1.98549467,
1.22592496,
3.99849805
],
[
1.6553469,
2.5156191,
7.84267085
],
[
0.24820441,
6.28392367,
0.52703361
],
[
3.55234486,
11.2521964,
1.48837991
],
[
6.08800786,
1.08990452,
2.6146243
],
[
4.4994865,
1.7903981,
5.0325386
],
[
6.73028272,
7.05572566,
8.4502825
],
[
6.38014838,
0.58459498,
10.18338263
],
[
3.72497583,
6.10376534,
5.24785422
],
[
0.36630036,
1.06821602,
6.19994881
],
[
1.82915151,
7.58174211,
2.87960948
],
[
8.76079932,
4.52226264,
2.91169669
],
[
10.54261653,
3.0760912,
9.613438
],
[
2.82453472,
2.46731714,
1.89354698
],
[
7.71330777,
3.07282784,
0.07530186
],
[
0.33467834,
1.74997539,
1.16161764
],
[
4.41355967,
10.56466758,
4.06696049
],
[
7.76927088,
2.06875701,
5.34936621
],
[
5.34995943,
8.40813747,
10.57849133
],
[
6.69161496,
2.47220709,
8.30698293
],
[
3.98638506,
3.28518011,
7.02116192
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1164"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6902982737055884597947759
|
6902982737055884597947759338319928738208209381449446864067435489159365313828543267212957433626563108826750582887434620336517304867113871114909580532306415
| 2025-04-16T16:32:50
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.180773
|
[
[
-0.08253201,
0.04666762,
0.15216949
],
[
-0.77025217,
0.50191936,
0.7186996
],
[
-0.32107931,
-1.25160969,
1.6629196
],
[
-1.28948143,
-1.05823138,
-1.45761104
],
[
1.00981405,
-0.93458622,
-1.1917877
],
[
-0.55566477,
0.93495848,
0.01776712
],
[
1.84982129,
0.93885774,
0.77054404
],
[
0.40344049,
0.87464759,
-0.33177998
],
[
0.58050695,
-2.03488822,
0.13974308
],
[
0.13975788,
1.16500338,
-0.27437874
],
[
-0.59877264,
0.71655575,
-0.13372111
],
[
1.51020731,
-0.53714235,
0.37662714
],
[
0.13172868,
1.12571488,
-0.79957165
],
[
1.74825394,
0.06769317,
-0.97474921
],
[
-0.10270021,
-0.13600185,
-0.55651407
],
[
0.46915623,
-2.20214228,
-0.05060129
],
[
-0.57927461,
0.26987701,
1.05276963
],
[
1.55149873,
0.23888776,
0.43583036
],
[
0.60488774,
-0.01148103,
0.53844586
],
[
-0.3128768,
-0.80041585,
1.21208903
],
[
1.03168089,
-0.34189647,
-0.1152377
],
[
-0.53942953,
0.7676158,
1.03883968
],
[
-0.67876497,
-0.0520081,
0.00700644
],
[
-0.18785502,
0.82049068,
0.91406191
],
[
-1.11694859,
1.60577102,
-0.80766336
],
[
0.69416595,
-0.74534811,
0.23967447
],
[
-1.12416745,
-0.64049847,
0.23455284
],
[
1.32109294,
-0.08728964,
-1.36183111
],
[
1.61982508,
0.81980252,
0.06543153
],
[
-0.6264338,
-0.23375383,
0.50972687
],
[
0.87933165,
0.98244451,
1.13322639
],
[
-0.83920012,
-0.80354716,
-0.61506345
],
[
-0.13200831,
0.64698574,
-0.15309952
],
[
-1.6916021,
-0.4829408,
-0.43994872
],
[
-0.05391579,
0.49929217,
-0.28947626
],
[
0.31296508,
0.66054897,
0.31710241
],
[
0.50676227,
-0.07513021,
-0.38651656
],
[
-0.94993142,
0.91523745,
-0.31864359
],
[
-0.30042628,
0.53191827,
0.35017836
],
[
0.53335389,
-0.18041141,
0.09497569
],
[
-0.24025412,
0.7012804,
1.05333998
],
[
-0.2596416,
0.82697362,
-0.64791948
],
[
0.2411711,
-0.11069707,
0.24037846
],
[
-0.22765355,
-1.05115818,
0.55681225
],
[
-0.46372937,
-0.5895383,
0.084619
],
[
0.25390471,
-1.0359222,
-0.7351762
],
[
-0.11903719,
-0.19999717,
0.88264215
],
[
-0.62966635,
-0.12169559,
0.38965845
],
[
0.39575067,
-0.72785142,
-0.55804077
],
[
0.28003392,
0.30754199,
0.42156404
],
[
0.1574474,
-0.17017764,
-0.51989056
],
[
-0.75907013,
-0.22562201,
0.16966907
],
[
-0.16322901,
0.39332173,
0.39879696
],
[
-0.52704808,
-0.12525823,
1.08968673
],
[
0.88142058,
-0.5519101,
-0.69282014
],
[
1.17689373,
-0.94815314,
-0.66083647
],
[
-0.55278401,
1.33238818,
1.48360816
],
[
0.58445683,
-0.01316588,
0.37327145
],
[
-0.18040427,
0.19617452,
-0.10150603
],
[
0.89990044,
-0.34907676,
-0.86640326
],
[
-0.30870405,
-0.15089731,
0.07063813
],
[
0.12824919,
0.27788799,
-0.48851402
],
[
-0.44291726,
0.42435713,
-0.84208712
],
[
-0.02620769,
0.49321849,
-0.40663774
],
[
1.3316839,
0.76725409,
0.37054047
],
[
0.39516441,
0.53673317,
-0.53476884
],
[
-1.12295155,
-0.30768309,
-0.64657366
],
[
-0.92166643,
0.15239794,
0.67138261
],
[
-0.93522095,
0.45644806,
-0.34580504
],
[
-0.35740811,
0.44194048,
0.38312144
],
[
0.82730408,
1.03281329,
-0.13185873
],
[
-0.3419497,
0.2813784,
-0.32297997
],
[
-0.91293747,
-1.91454293,
0.73247384
],
[
0.21147199,
-0.66506031,
-0.24923321
],
[
-0.12873658,
-1.51758223,
0.09367922
],
[
0.16469682,
-0.52645185,
-0.05215458
],
[
-0.24733703,
0.22836137,
0.65287605
],
[
0.34133997,
0.99279944,
1.13667553
],
[
-0.12071741,
-0.35304958,
-0.31121538
],
[
-0.12453428,
-0.0049536,
-0.24523203
],
[
-0.45653856,
-0.11999234,
-0.44958082
],
[
-0.56911403,
-0.43919838,
-0.13140883
],
[
-1.12101521,
0.55366387,
-0.43653577
],
[
0.11636288,
-0.29277257,
-0.24086114
],
[
1.01257775,
-0.30963856,
-0.05332847
],
[
-0.08561893,
0.43125233,
-0.34676544
],
[
0.11740387,
0.09385859,
-0.53553721
],
[
-0.26110898,
-0.38922797,
0.24984017
],
[
0.07492371,
1.05104872,
0.11130532
],
[
-0.554968,
-0.55905868,
-0.50899518
],
[
-0.68135891,
0.31226391,
-0.99345014
],
[
-0.13659504,
-0.74592778,
-0.41920911
],
[
-0.35516685,
0.0035904,
-0.12184227
],
[
0.53725885,
0.02536752,
0.06763621
],
[
-0.02349212,
-0.61704684,
0.38298112
],
[
0.14750585,
0.33274417,
-0.27882368
]
] |
[
[
0.02691757280696428,
-0.0014538993078284219,
0.002636052626889012
],
[
-0.0014538993078284219,
0.011086886364082938,
0.007046106005693127
],
[
0.002636052626889012,
0.007046106005693127,
0.019651517742331547
]
] | true
| null | null | null | null | null | 2.252132
| 1.080546
| null |
CO_1424954794176782327604085
|
1424954794176782327604085963744925047641240535921841939895486691231619526996160230414776530791102244466293950605934360593469288842671358823575007980625169
|
7588246820522923767036212856482557506200174792068218774745366644142566771680501145913557050876127881440427715205851736489926833417817177674939592386946456
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.198264,
1.52026659,
8.67871355
],
[
1.18545354,
10.30065085,
6.41867531
],
[
1.94132743,
5.65603575,
4.02483914
],
[
2.39787662,
7.09835151,
0.98684345
],
[
10.77935555,
5.40210233,
10.22246041
],
[
9.25720134,
8.54442359,
4.84592684
],
[
7.49926026,
0.1859313,
7.81076037
],
[
5.80752114,
2.40687852,
6.22949548
],
[
9.7029657,
2.60663335,
0.18986062
],
[
9.75756021,
0.50422689,
5.43975779
],
[
1.37193467,
10.02699778,
9.83723777
],
[
6.00219047,
6.54689422,
4.4496077
],
[
4.54277094,
10.24496951,
5.87374066
],
[
6.0642184,
2.97239533,
10.09632353
],
[
5.26730367,
6.47084506,
9.65542509
],
[
10.87970795,
6.01789561,
7.06254084
],
[
7.47792297,
4.98284662,
1.16758264
],
[
3.80917468,
0.95042223,
3.02534977
],
[
8.29606498,
7.87512027,
8.15604476
],
[
10.28524062,
6.15333586,
2.05623514
],
[
2.30987127,
2.09566096,
5.94764503
],
[
4.30024014,
9.65549998,
0.26950929
],
[
0.48962649,
2.75281152,
3.34210521
],
[
9.11038826,
10.551539,
10.8774008
],
[
2.97303545,
7.56775657,
6.99564143
],
[
2.95243198,
1.2545987,
11.07913252
],
[
2.94585427,
4.19170599,
8.57119736
],
[
3.63556302,
4.14876076,
0.75653305
],
[
7.1630846,
8.13997323,
0.40198177
],
[
7.53619335,
11.10674695,
2.30803407
],
[
3.43427859,
8.43473008,
3.69718059
],
[
8.56097402,
3.73157281,
4.91163824
],
[
0.85036926,
5.28607345,
8.68084861
],
[
7.75306203,
7.29169098,
5.12409768
],
[
5.84513763,
0.17957203,
6.64765721
],
[
10.73263701,
9.91026318,
5.47161932
],
[
3.81269556,
8.30676801,
1.75369579
],
[
0.29066893,
4.82921983,
3.09381345
],
[
10.11417369,
2.13612672,
4.22082441
],
[
3.47339681,
6.17104939,
8.24119982
],
[
9.85878102,
7.56908643,
6.54718709
],
[
8.13513732,
9.63221368,
7.29757589
],
[
1.22542408,
6.40245037,
5.94520566
],
[
8.28711804,
8.70261551,
10.04642705
],
[
9.46282907,
0.99712717,
7.41964093
],
[
1.75699484,
8.92481791,
8.02720578
],
[
3.54466807,
6.03608475,
11.0063081
],
[
2.93527236,
0.07299369,
6.38048396
],
[
9.58193687,
4.85363603,
0.57147253
],
[
1.79396283,
3.7443343,
4.81852077
],
[
2.67633433,
3.36947661,
10.44836622
],
[
4.88020746,
1.5824341,
10.52440734
],
[
8.67945609,
0.80138459,
1.0414571
],
[
5.59686853,
4.09089281,
0.52439507
],
[
8.43466165,
9.56935937,
1.25834923
],
[
10.94278681,
9.97328574,
10.80292872
],
[
2.85461139,
5.15520036,
2.16365163
],
[
2.12867799,
8.57173189,
11.05152275
],
[
6.59173998,
4.2098097,
5.38404325
],
[
10.10247378,
7.47615794,
3.53847987
],
[
8.61520179,
10.56725445,
4.07274785
],
[
1.18247557,
0.82864677,
10.26609719
],
[
3.35163789,
10.69759516,
10.18234156
],
[
9.68477033,
6.33727396,
8.87267875
],
[
9.64507487,
4.63161161,
6.24294128
],
[
8.4149088,
6.84813316,
1.47286125
],
[
6.11422852,
9.83750458,
1.25589106
],
[
6.29074054,
6.02059499,
2.61243419
],
[
5.38176306,
8.46464723,
4.4909217
],
[
2.42184508,
8.89014564,
5.4158504
],
[
9.7980067,
1.0617703,
10.13836817
],
[
6.83853794,
6.17970494,
10.94669845
],
[
4.51378462,
8.88359546,
7.1853474
],
[
0.42154903,
10.98687791,
8.2027676
],
[
5.01381697,
4.50643503,
9.26816551
],
[
1.92784096,
1.44946324,
3.82521245
],
[
1.45250114,
2.67101488,
7.75407908
],
[
0.39312897,
6.27669802,
0.45380857
],
[
3.38210136,
11.2116996,
1.32118485
],
[
5.89779013,
0.80036243,
2.83190629
],
[
4.33184086,
1.89544184,
4.94782448
],
[
6.58871635,
7.03451074,
8.2528858
],
[
7.59538527,
11.09966937,
9.65279199
],
[
3.75126379,
6.55373511,
4.82086179
],
[
0.37595994,
0.9565846,
5.97708464
],
[
1.74506743,
7.38658572,
2.99736056
],
[
8.64647509,
4.53930772,
3.0639585
],
[
10.72187088,
3.42335509,
9.90841918
],
[
3.23073651,
2.31326459,
1.52560779
],
[
7.82065504,
3.30068199,
11.22079259
],
[
11.24804333,
2.39025455,
1.54224252
],
[
3.77688093,
10.46832288,
3.93754495
],
[
7.84707952,
1.85809749,
5.56058938
],
[
5.29794058,
8.25939599,
10.59234488
],
[
6.60222582,
2.33377187,
8.1498441
],
[
3.88440222,
3.06175445,
7.18425931
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4139"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6902225527685165339700402
|
6902225527685165339700402764903779985490216782710073540898415819341230223940760099571320322339928053376880937953376817937872058779801883019504744922150813
| 2025-04-16T16:50:09
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.39817
|
[
[
0.38486416,
-0.64088858,
-0.05008341
],
[
-1.16337523,
1.11019773,
0.72702647
],
[
-0.54058869,
0.45819073,
-0.11863674
],
[
0.53125951,
0.08291616,
1.10423511
],
[
0.28313892,
0.4633216,
-1.15895445
],
[
1.14325656,
-0.16931613,
0.11922491
],
[
-0.06400112,
0.30251352,
-0.57976846
],
[
-0.03059526,
0.92995379,
-0.5403039
],
[
-0.69172906,
-0.38313593,
1.74702075
],
[
-0.15812593,
-0.12523061,
0.57638567
],
[
-0.01888881,
0.18631307,
-0.25255725
],
[
-0.45160171,
-1.09376904,
1.17824136
],
[
1.32987471,
-2.32261372,
-1.01775612
],
[
0.03729651,
-0.03152292,
-0.33572838
],
[
1.17159577,
-0.14322667,
1.29915416
],
[
0.19182407,
-0.12269957,
-0.45819477
],
[
0.44309583,
0.43551589,
-0.14506946
],
[
0.11101095,
-1.08622275,
0.56605532
],
[
-0.39804272,
-0.26307123,
0.22308544
],
[
-1.45329213,
1.96320701,
-0.36850883
],
[
0.78414489,
-0.46545767,
-0.35654766
],
[
-0.15159964,
-0.62252955,
0.44284538
],
[
0.15077998,
-0.02225548,
-0.18608819
],
[
1.18292249,
-0.75193037,
0.07900932
],
[
0.35822864,
-0.25499484,
0.47309383
],
[
-0.74842052,
1.13060955,
-0.3357085
],
[
-0.62552089,
-0.94189946,
-0.08779956
],
[
-0.56064438,
0.76945762,
-0.60333805
],
[
-0.34988758,
-0.93123105,
-0.7969727
],
[
-0.03604013,
0.56228727,
0.37989565
],
[
-0.81016294,
0.78876149,
0.99683196
],
[
-0.94590571,
0.87852761,
-0.37257935
],
[
-1.29204293,
0.48233323,
-0.51034955
],
[
-0.35893136,
0.22245918,
0.15905975
],
[
-0.13144473,
0.33330328,
-0.49227877
],
[
0.26881867,
-0.06844141,
0.17128226
],
[
0.59503016,
-0.29873387,
-0.70267374
],
[
1.21457094,
-1.40275964,
0.26039137
],
[
-0.92535622,
0.16510614,
0.12209544
],
[
0.18955138,
0.5701484,
0.35778508
],
[
0.1975843,
0.53587301,
-0.8513692
],
[
0.47566846,
-0.35745245,
-0.0824541
],
[
0.58357232,
0.33934497,
-0.07928749
],
[
-0.14642457,
0.12768972,
0.94416464
],
[
0.30434682,
-0.24416995,
-0.00761661
],
[
0.65111055,
-0.18254986,
-0.04642077
],
[
-0.2351698,
-0.38249991,
0.28171898
],
[
-2.31703994,
1.06212573,
0.65285562
],
[
-0.04110561,
0.12608875,
0.32661343
],
[
0.63851738,
-1.2332315,
0.7992253
],
[
-0.08418998,
-0.44815605,
1.29579957
],
[
0.03755198,
-0.24886907,
0.09413404
],
[
-0.22035276,
-0.01648006,
-0.41878958
],
[
-0.49702245,
-0.79748309,
-0.34275403
],
[
-0.36903727,
-0.76035591,
0.1937066
],
[
-0.86334813,
0.40840627,
0.8003644
],
[
-0.01146882,
-0.10329682,
-0.38298898
],
[
-0.20505536,
0.58477273,
-0.62663135
],
[
0.57521063,
0.12113039,
0.51956356
],
[
-0.13712992,
0.46448565,
-0.40094319
],
[
-0.27174981,
0.61278313,
-0.76104301
],
[
0.35216488,
-0.11639085,
0.27495751
],
[
-0.43096536,
0.20601129,
-0.09880602
],
[
0.41418269,
-0.11100859,
0.47677146
],
[
-0.67299608,
-1.09482915,
0.13189771
],
[
1.16521285,
0.512055,
0.83954605
],
[
-0.0394417,
-0.07344775,
-0.39353666
],
[
0.29619098,
-0.31478239,
-1.09264979
],
[
0.23088647,
0.29644059,
-0.29282895
],
[
0.12930265,
-1.63510231,
-0.06650865
],
[
-0.21653293,
0.50343222,
-0.03694324
],
[
-0.47700601,
0.88478434,
-0.30515831
],
[
-0.04062971,
1.08438726,
-0.70557494
],
[
0.38350846,
0.42349896,
-0.36069029
],
[
-0.64959907,
0.00766766,
-0.46332798
],
[
0.22091979,
0.683124,
0.29803464
],
[
0.23690459,
0.08725295,
0.28735978
],
[
0.45396384,
-0.25948772,
0.02973144
],
[
0.79581696,
-0.9953244,
-0.50044712
],
[
-0.22260217,
-0.10979079,
-0.15025269
],
[
0.03470623,
-0.01860012,
0.10567966
],
[
-0.6478373,
0.28861993,
0.17849708
],
[
-0.02897043,
-0.52536689,
0.20783672
],
[
0.05240663,
0.21881631,
-0.01642141
],
[
-0.51244567,
0.28848838,
0.06651194
],
[
0.30361291,
0.34650115,
-0.39789485
],
[
-0.28084158,
0.22078217,
0.18743192
],
[
0.31257332,
-0.34725882,
-1.63538968
],
[
0.0022748,
0.31703498,
-0.23336672
],
[
0.06532563,
0.17615042,
0.44657131
],
[
0.18894966,
0.10550184,
0.28003718
],
[
0.92290284,
-0.01767127,
-0.69014916
],
[
0.94315876,
-0.85362447,
0.08064891
],
[
0.45146142,
0.01740043,
0.1633939
],
[
0.17614146,
0.28424635,
0.38249048
],
[
-0.4404279,
0.1364893,
-0.32021735
]
] |
[
[
0.05619605549171175,
0.0007202277046233628,
-0.004460392004991115
],
[
0.0007202277046233628,
0.04236704241515293,
0.0035290534492862327
],
[
-0.004460392004991115,
0.0035290534492862327,
0.03714534338934726
]
] | true
| null | null | null | null | null | 2.863377
| 0.913444
| null |
CO_3143322290276165205867600
|
3143322290276165205867600195358775670398097233949304442280440775514558943594392000849311292337591997222814103099621485846746890639901734800655763071149538
|
4086605826686073534243591450879110818800708213177956632352414245250222064534973866123241044921079566450122801028071722677561436836875459575003650876296766
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.24963468,
1.44980709,
8.33742226
],
[
1.0791717,
10.22199442,
6.33503376
],
[
2.04754911,
5.67353333,
4.00869635
],
[
2.21007164,
7.11070707,
0.75712094
],
[
11.28293144,
5.10740325,
10.27395084
],
[
9.12550483,
8.42066977,
4.80378204
],
[
7.54158859,
0.40122722,
8.50756493
],
[
5.91511845,
2.50621659,
6.40086287
],
[
9.75599945,
2.38764264,
11.25587919
],
[
9.71207999,
0.62498042,
5.34916806
],
[
1.37415209,
9.66212415,
9.61630223
],
[
5.78104647,
6.52676829,
4.37635694
],
[
4.50149557,
10.70412778,
6.13222868
],
[
5.90569487,
2.61591655,
10.2990748
],
[
5.15903066,
6.51304311,
9.57968433
],
[
10.93846096,
6.07096107,
7.09150472
],
[
7.16927654,
4.77436838,
1.2991176
],
[
4.08351149,
1.30630337,
3.08714023
],
[
8.44773029,
7.89690348,
8.43631259
],
[
10.20141169,
5.6650339,
2.14423595
],
[
2.35175764,
2.16909696,
5.98623688
],
[
4.65399529,
10.12971534,
0.05960488
],
[
0.82565441,
2.63205901,
3.08985944
],
[
9.43233128,
10.39755364,
11.18759825
],
[
2.90596201,
7.55827759,
6.57208083
],
[
2.30054184,
1.16737418,
0.16139727
],
[
2.91948644,
4.35110416,
8.55212156
],
[
3.59998007,
4.1970609,
0.59176342
],
[
7.30374291,
8.08753496,
0.57519814
],
[
7.57467281,
11.00511815,
2.42648498
],
[
3.34152219,
9.00141962,
3.1913227
],
[
8.62778087,
3.76718464,
4.83602923
],
[
1.06594048,
5.29046319,
8.36881056
],
[
7.41251532,
7.51353583,
4.84653603
],
[
6.05555141,
0.37896148,
6.94509327
],
[
10.60740253,
10.03969515,
5.37953771
],
[
3.25469885,
8.92070676,
1.1967576
],
[
0.22716453,
4.79065732,
3.15487656
],
[
10.51013992,
2.05825305,
4.16067616
],
[
3.65816185,
6.1757303,
8.02519581
],
[
9.5679272,
7.65107137,
6.74111898
],
[
7.78472756,
9.83326744,
8.13764376
],
[
1.12567384,
6.48635759,
5.77663338
],
[
8.49281272,
8.67631169,
10.35573808
],
[
9.30235878,
1.07453746,
7.30758759
],
[
1.49729015,
8.65605309,
7.65728665
],
[
3.82766893,
6.27021853,
11.23357504
],
[
2.94853042,
0.14696071,
6.78393551
],
[
9.97836647,
4.3533294,
0.45059846
],
[
1.89198078,
3.75296436,
4.67221922
],
[
2.00123379,
4.41846299,
10.43852843
],
[
3.76400818,
2.28674732,
10.72689904
],
[
8.96716358,
0.6282482,
1.25616217
],
[
5.50831188,
3.71578032,
0.89842695
],
[
8.65495027,
9.44332106,
1.46811213
],
[
11.2681909,
9.81995102,
10.93486236
],
[
2.78833476,
5.2891544,
2.10046469
],
[
1.78559969,
7.86238415,
10.34815872
],
[
6.67288676,
4.2420612,
5.38347258
],
[
9.99276441,
7.11744951,
3.66052825
],
[
8.40929241,
10.45039659,
4.25519283
],
[
0.94612142,
1.02672868,
9.99505728
],
[
3.01894404,
10.68845233,
10.3445421
],
[
10.00413996,
6.33663021,
8.97726377
],
[
9.93387476,
4.83529904,
5.97368011
],
[
8.26441282,
6.54607487,
1.39090317
],
[
6.19017956,
9.7655796,
1.44196704
],
[
6.09712962,
5.46096591,
2.86776455
],
[
4.93871688,
8.03132997,
3.48924787
],
[
2.3870032,
9.28163465,
5.16502206
],
[
9.24785593,
0.64618084,
9.9077802
],
[
6.56853491,
6.06670467,
11.12748931
],
[
4.44856617,
8.77048008,
6.90433329
],
[
0.16742358,
10.65551449,
8.22935874
],
[
4.83596624,
4.41408026,
9.70072551
],
[
1.97392051,
1.21916111,
3.96499929
],
[
1.44646782,
2.76369956,
7.69848078
],
[
0.19458266,
6.34337243,
0.6379063
],
[
3.42923002,
0.150059,
1.51817515
],
[
6.06892209,
0.98457357,
2.68311314
],
[
4.42785779,
1.88660978,
5.06773589
],
[
6.87265847,
6.81107239,
8.4461037
],
[
6.16944467,
0.55071373,
10.17185969
],
[
3.74328484,
6.2362215,
5.09593537
],
[
0.48239473,
0.93166615,
6.23903723
],
[
1.92409688,
7.51807173,
2.98735702
],
[
8.7100171,
4.24293334,
2.84881213
],
[
10.63490354,
3.17465909,
9.70410195
],
[
2.83547125,
2.61127982,
1.88182814
],
[
7.74288764,
3.01083536,
11.10938039
],
[
0.28025333,
2.00392547,
1.15558975
],
[
4.07905105,
10.76810734,
4.13673047
],
[
7.85304124,
2.0074127,
5.29705473
],
[
5.3516192,
8.49783863,
10.50794029
],
[
6.62739385,
2.4380307,
8.33805241
],
[
4.01664641,
3.14170108,
7.22526582
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1089"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6894541312492130652226822
|
6894541312492130652226822267756380120856295598641896435345929202814043046854197194617120826799984622867269529285569540162744259207491867699494071838208127
| 2025-04-16T16:24:37
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.155867
|
[
[
-0.05887298,
-0.79212216,
-0.56314003
],
[
-0.87185119,
-1.62896911,
0.77044129
],
[
0.77371508,
0.92977044,
0.36709914
],
[
1.33987081,
0.07532653,
-1.01839023
],
[
-0.04108174,
1.22192583,
-0.07703823
],
[
0.57815675,
-1.03840071,
0.08538052
],
[
0.870978,
-0.74962531,
-1.62743538
],
[
0.90370849,
-0.30377933,
-1.16328984
],
[
0.14975216,
-0.02077052,
-0.58298579
],
[
0.22163186,
-0.93774549,
0.6670984
],
[
-0.74282773,
-0.3356865,
-0.92482537
],
[
-0.47721311,
0.13967904,
-0.47718114
],
[
1.65662913,
0.27867237,
0.55347168
],
[
1.26555243,
0.7644104,
-0.13483634
],
[
0.43453685,
0.8285131,
-0.78566832
],
[
-1.41126976,
1.01257208,
-0.86275407
],
[
-1.14363884,
-0.47716641,
-0.42401052
],
[
1.26505065,
1.59554661,
-0.40653482
],
[
-0.44666972,
0.5163715,
-0.86891808
],
[
-1.7672981,
-0.55409127,
0.22195428
],
[
-1.10090468,
0.2277895,
0.34294775
],
[
0.88196499,
-0.99473507,
0.76458732
],
[
-0.99667212,
0.59316557,
-0.94088095
],
[
-0.92338118,
1.0005829,
-0.98852888
],
[
-0.44858584,
-0.61240158,
-0.17565639
],
[
-0.91192084,
-0.80768204,
0.26136495
],
[
-0.1167559,
0.96340981,
-1.29444586
],
[
-0.27179093,
1.5612582,
0.62302589
],
[
-0.7159915,
-0.49753783,
-0.44403551
],
[
-0.72060174,
0.03839147,
-0.5025383
],
[
1.03803661,
-0.27578827,
0.54072726
],
[
-0.39397704,
-1.06296786,
0.2933932
],
[
0.80127877,
-0.87949913,
0.55393809
],
[
0.62492464,
0.3823834,
-0.58552134
],
[
-1.3880932,
-0.86580374,
0.16615077
],
[
0.76129243,
0.32504389,
0.38798324
],
[
0.36865121,
-0.10617173,
-0.56553841
],
[
-0.21600776,
0.28485974,
-0.00997375
],
[
0.73739437,
0.42556315,
-1.02057072
],
[
-0.08078179,
0.0101303,
-0.24821418
],
[
-0.28054881,
-0.0207831,
0.72039844
],
[
0.44921137,
-1.28978656,
0.58642187
],
[
0.51276134,
-0.60010963,
-0.43791421
],
[
0.33582952,
0.1190498,
0.09413567
],
[
0.73241568,
0.61460836,
0.07360735
],
[
-0.48185386,
0.9369012,
0.49808517
],
[
-0.70883062,
-0.17591789,
0.44915841
],
[
-0.23389306,
0.48870353,
0.23657654
],
[
0.23810116,
-0.14986223,
0.55207105
],
[
-0.36798015,
-0.05289618,
-0.50393393
],
[
-0.17554502,
-0.30638438,
0.51807466
],
[
-0.58225712,
-0.45263704,
-0.26369716
],
[
-0.2825116,
-0.8173045,
0.07266313
],
[
0.53840286,
-0.24014947,
0.7653132
],
[
-0.14856101,
0.68457226,
-0.30543215
],
[
0.92196033,
-0.45246033,
-0.34239027
],
[
-0.15261881,
0.4983751,
-0.22121334
],
[
0.04410968,
-1.23968472,
1.87978709
],
[
-0.29272149,
-0.16158211,
-0.44612179
],
[
-0.33805399,
-0.16812313,
0.6165992
],
[
-0.9442152,
0.01538632,
-0.68934307
],
[
0.11970072,
0.8152587,
0.48760809
],
[
-0.1304359,
0.27855324,
-0.84608614
],
[
-0.12919754,
0.04673473,
-0.04001891
],
[
1.5055668,
0.75033994,
1.12107862
],
[
-0.15813072,
0.42944151,
0.1424872
],
[
0.7623254,
-0.16437538,
0.08189174
],
[
0.54043194,
-0.12752599,
0.24341429
],
[
-0.44767276,
0.23712634,
0.01942833
],
[
0.4076193,
0.37526513,
-0.69001171
],
[
0.1523182,
-0.23044035,
1.00850498
],
[
0.41484328,
0.99452208,
-0.12300031
],
[
0.32071929,
1.04297068,
-0.13736974
],
[
0.0738693,
0.09418434,
-1.25987271
],
[
-0.07060433,
0.47551681,
-0.28999562
],
[
-0.05169511,
0.05018357,
0.76074675
],
[
0.40134722,
-0.44393366,
0.16044436
],
[
-0.03688388,
0.15587866,
-0.46500634
],
[
-0.10895089,
0.58472713,
-0.04528278
],
[
-0.33568737,
-0.42625078,
0.77282534
],
[
-0.73419285,
-0.06703776,
0.32144781
],
[
-0.07584625,
0.43509082,
0.49783575
],
[
-1.00573217,
0.13382479,
1.65414146
],
[
0.00510942,
-0.01293701,
0.10885156
],
[
-0.11332458,
0.72103422,
0.66236072
],
[
-0.33682645,
-1.60216587,
-0.20558854
],
[
1.26392872,
-0.00285056,
0.18168423
],
[
-0.30236397,
-0.08078645,
-0.07683794
],
[
0.53951116,
-0.27777646,
-0.06723533
],
[
-0.55301604,
-0.04281371,
0.12388516
],
[
0.18216135,
-0.09253567,
0.35685646
],
[
-0.37180999,
-0.85082741,
1.04215336
],
[
-0.15574699,
0.29946692,
-0.12606744
],
[
-0.06156592,
-0.82211327,
-0.1076285
],
[
0.0183372,
0.19503578,
0.73819944
],
[
0.10416568,
-0.33457742,
0.13110207
]
] |
[
[
0.050387210843015694,
-0.004637801746407808,
-0.002773124861715621
],
[
-0.004637801746407808,
0.04026872443550263,
0.008505108558628145
],
[
-0.002773124861715621,
0.008505108558628145,
0.0354174055427585
]
] | true
| null | null | null | null | null | 2.252191
| 1.028571
| null |
CO_2471575287066182278694180
|
2471575287066182278694180155215003026969124258637038744301152835366074294884817462585569123122548593547480719289765003895577836410324030393123931384159613
|
9173392897594283446342324334652932414114529627917218413049679237616757117946135386719743721401373779318580156744702122389225729349781404406206293931729781
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25773599,
1.45193285,
8.39623544
],
[
1.05413294,
10.37468052,
6.32701006
],
[
1.99133256,
5.5612057,
3.98557534
],
[
2.18233814,
7.15449068,
0.84325985
],
[
11.20587995,
4.93192074,
10.13795408
],
[
9.11374974,
8.60748795,
4.74913373
],
[
7.58728101,
0.44773559,
8.38695914
],
[
5.87213901,
2.66553024,
6.42229929
],
[
9.66695654,
2.3605513,
0.08933963
],
[
9.58980162,
0.78216196,
5.34118695
],
[
1.45123495,
9.97470488,
9.73860881
],
[
5.79435518,
6.40882132,
4.48194937
],
[
4.61050908,
10.50136042,
5.9532229
],
[
5.94114628,
2.54841917,
10.26500876
],
[
5.17719578,
6.36418243,
9.75936115
],
[
10.8753923,
5.95581239,
6.97426845
],
[
7.30842201,
4.84727812,
1.27364514
],
[
4.07414456,
1.03876519,
3.04601237
],
[
8.449185,
7.8653892,
8.42337572
],
[
10.36832328,
6.00204443,
2.05096225
],
[
2.64019114,
2.09901632,
5.90288639
],
[
4.46764468,
9.91931379,
0.1495682
],
[
0.76426229,
2.58832921,
3.18243003
],
[
9.51771701,
10.34118493,
0.02856599
],
[
2.93173652,
7.5083691,
6.73136174
],
[
2.44534744,
1.27676213,
0.09553259
],
[
2.79492947,
4.20566241,
8.5899481
],
[
3.59876203,
4.13666431,
0.52069745
],
[
7.29802941,
8.11734052,
0.5577129
],
[
7.51992785,
11.12571443,
2.40455913
],
[
3.21680173,
8.88044063,
3.37663349
],
[
8.44519575,
3.90458729,
4.71388035
],
[
0.8864455,
5.25138032,
8.27692869
],
[
7.33566981,
7.58345423,
4.94982211
],
[
6.15863322,
0.49830097,
6.69271155
],
[
10.5270316,
10.06249542,
5.39110167
],
[
3.28758605,
8.8415933,
1.34474567
],
[
0.27119762,
4.68233197,
3.07826319
],
[
10.31408136,
2.24802042,
4.24618357
],
[
3.55764629,
6.17542497,
8.21997085
],
[
9.62789576,
7.65277228,
6.56337849
],
[
7.86552153,
9.87679229,
7.93187781
],
[
1.08158263,
6.58473447,
5.84414267
],
[
8.48796005,
8.71934223,
10.38606683
],
[
9.35049113,
1.04108152,
7.32358899
],
[
1.87967179,
8.86404564,
7.73000515
],
[
3.75339194,
6.2102008,
11.23608204
],
[
2.98946522,
0.07498486,
6.52405543
],
[
9.91492144,
4.45654229,
0.32047301
],
[
2.00223147,
3.662129,
4.76790396
],
[
1.93274541,
4.18527975,
10.42697852
],
[
3.96629482,
2.21637189,
10.72369221
],
[
8.91174905,
0.69308609,
1.23263466
],
[
5.50572863,
3.76929681,
0.70412005
],
[
8.60379202,
9.35970398,
1.61133443
],
[
0.02873967,
10.06842927,
11.29505938
],
[
2.83188669,
5.24435328,
2.14186321
],
[
2.00015579,
8.24458792,
10.35964405
],
[
6.62464145,
4.46683575,
5.52254474
],
[
10.09151889,
7.5084006,
3.3728995
],
[
8.44275548,
10.67524014,
4.21368951
],
[
1.07925259,
0.86979763,
9.99000623
],
[
3.17617068,
10.86140461,
10.32191404
],
[
9.9922207,
6.30987763,
8.92288555
],
[
9.67126698,
4.7209006,
5.91642146
],
[
8.52658113,
6.58167843,
1.24190189
],
[
6.14672733,
9.90500672,
1.33190419
],
[
6.09859464,
5.61859793,
2.73168213
],
[
4.87108592,
7.94888437,
3.5757133
],
[
2.29424567,
9.12874338,
5.20215138
],
[
9.34975278,
0.65590556,
9.91138039
],
[
6.54262445,
6.07523594,
11.17652157
],
[
4.58105644,
8.62563121,
6.59274684
],
[
0.20950889,
10.70680574,
8.258463
],
[
4.69445006,
4.28487047,
9.64396639
],
[
2.12899193,
1.19915437,
3.82226734
],
[
1.54761964,
2.6941283,
7.71112207
],
[
0.35070909,
6.32073972,
0.55401415
],
[
3.43820643,
0.03130593,
1.41367715
],
[
6.06135769,
1.14432965,
2.34690463
],
[
4.57376009,
1.9119848,
4.9055724
],
[
6.84058745,
6.81860699,
8.453553
],
[
6.38598593,
0.59106529,
9.90741131
],
[
3.66714652,
6.17692625,
5.07793724
],
[
0.49783963,
0.95921486,
6.07159575
],
[
1.77621928,
7.57657141,
2.90257368
],
[
8.56072625,
4.43049905,
2.80661839
],
[
10.68362412,
3.03030191,
9.65511784
],
[
2.62304227,
2.63148313,
1.68075467
],
[
7.76563035,
3.05616252,
11.20715396
],
[
11.30787684,
2.13724324,
1.34608437
],
[
4.43917341,
10.63536851,
3.91110688
],
[
7.87980119,
2.07578734,
5.30949707
],
[
5.50247195,
8.44519507,
10.60135629
],
[
6.65070588,
2.57014743,
8.25525198
],
[
3.98283891,
3.24712403,
7.06112136
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1239"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6893467374221765367795759
|
6893467374221765367795759825707070117478089935920233550464217251777866431938630457509979277451179424122895890099723704869901965416816498166767697165760830
| 2025-04-16T17:08:25
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.320777
|
[
[
0.09305597,
0.21025432,
0.06086985
],
[
-0.24797234,
-0.15079102,
0.01748727
],
[
-0.22690917,
0.42587703,
0.80284396
],
[
-0.81646478,
-1.24709823,
-0.06493293
],
[
0.3619261,
0.94702276,
-0.5409502
],
[
-0.62626941,
0.39556848,
0.33331928
],
[
0.63002058,
0.32852006,
1.45248662
],
[
-0.95167283,
1.37575018,
-0.61402084
],
[
-0.80456736,
-1.52561787,
-0.24957989
],
[
0.49861595,
0.82091755,
0.38786033
],
[
1.27649881,
1.12206376,
-2.40620486
],
[
-0.60836994,
-0.54537192,
0.69037344
],
[
-0.3372096,
-0.18286564,
0.04082922
],
[
1.64827822,
-1.07163438,
-0.83952412
],
[
-0.04378471,
-0.44894464,
-0.4112
],
[
0.78696306,
-0.77383019,
-0.22499324
],
[
-0.87871323,
0.11547072,
0.54675008
],
[
1.31348001,
-0.10350081,
0.78529803
],
[
-0.85962567,
0.29195255,
0.93359601
],
[
0.37182217,
-1.19756682,
-0.08226152
],
[
0.85185116,
-0.5850866,
0.1552257
],
[
-0.97124255,
-0.56367612,
0.6799789
],
[
-0.49769526,
-0.30011561,
-0.28030132
],
[
-0.08532336,
1.04881712,
-0.60278121
],
[
-1.51544494,
-0.5521198,
-0.92958898
],
[
-1.00061488,
-0.26101064,
-0.22321864
],
[
-0.47901677,
-1.24390999,
-0.76309047
],
[
-1.71780945,
1.93640235,
0.475117
],
[
-0.54942987,
-0.7692549,
0.4037118
],
[
-1.74875026,
-0.5718514,
1.27330404
],
[
-0.51514215,
-0.65383708,
-0.54241281
],
[
0.04317586,
0.29263713,
-0.52423103
],
[
0.14042148,
0.13694477,
-0.17959448
],
[
0.68507598,
0.46552117,
0.11260618
],
[
-0.70329952,
0.04972693,
-0.44775917
],
[
-0.87972077,
-0.49368216,
-0.60107964
],
[
0.42030483,
0.20669481,
-0.07455024
],
[
0.31653103,
-0.99393933,
0.57784016
],
[
-0.17409526,
0.49596445,
0.08390182
],
[
0.21097771,
0.46079267,
-0.19122773
],
[
-0.39459233,
0.05160741,
-0.18606613
],
[
-0.14024399,
-0.60712679,
-0.01886965
],
[
0.14913345,
0.0635557,
0.31870766
],
[
0.63515651,
0.53583515,
-1.29376381
],
[
1.02087517,
0.38894772,
-1.07413515
],
[
-0.54297571,
0.14097228,
1.03397367
],
[
0.35637217,
0.25485516,
-0.05874264
],
[
1.0631374,
-0.04256469,
0.00349201
],
[
0.88343338,
0.26517462,
-0.79933422
],
[
-0.32285007,
0.98242772,
-0.75625735
],
[
0.3349981,
-0.66460533,
0.60428626
],
[
0.71236861,
0.28367172,
-0.04229598
],
[
0.19722712,
-0.09957728,
-0.24364359
],
[
1.40615051,
0.12996359,
0.41548082
],
[
0.51583844,
1.22022168,
0.12345474
],
[
-1.56313642,
-0.33504999,
0.60214871
],
[
0.64305479,
-0.94080361,
-1.07090907
],
[
0.43022542,
-0.18724761,
0.05266513
],
[
0.75512673,
0.52579544,
-0.38817244
],
[
0.51343559,
0.98721283,
0.96567608
],
[
-0.43596765,
0.58109741,
-0.21511258
],
[
-0.0174851,
0.15546118,
-0.08998348
],
[
-0.46847831,
0.22999329,
-0.34539314
],
[
0.86608346,
-0.93533547,
0.49414477
],
[
-0.77347908,
-0.42677885,
-0.40659389
],
[
-0.15213555,
0.18763992,
-0.08289551
],
[
1.74034015,
0.50987552,
0.04464468
],
[
0.45796063,
-0.51603219,
-0.6266695
],
[
0.09003647,
0.42775476,
0.17637891
],
[
0.68628894,
-0.32686208,
-0.570196
],
[
0.26715156,
-1.33028076,
0.10781067
],
[
-0.45866216,
-0.63053509,
-0.46961541
],
[
0.40943524,
0.90589253,
-0.19608848
],
[
0.08565347,
-0.79280849,
1.63486659
],
[
-0.42087729,
1.02495534,
0.41702144
],
[
0.36793708,
0.12866361,
-0.87071569
],
[
0.07101316,
0.0919695,
0.1691222
],
[
-0.94069922,
0.36471426,
-0.04609271
],
[
0.16615394,
0.00177389,
-0.02877538
],
[
-0.17098261,
-0.55489016,
-0.85487389
],
[
0.38583655,
-0.17288132,
0.92043823
],
[
0.64553102,
0.08380814,
-0.34781866
],
[
0.19611226,
-0.06212138,
0.20783542
],
[
-0.3160669,
0.16573593,
0.23201685
],
[
-0.28572854,
0.91793785,
0.01487062
],
[
-0.29725774,
-0.33649787,
1.68864977
],
[
-0.64621761,
-0.23793458,
0.42029168
],
[
0.08955233,
0.05534048,
0.46876196
],
[
-0.24225168,
-0.53709598,
0.30793737
],
[
0.06087773,
0.02818032,
-0.09116547
],
[
0.31719636,
0.55035962,
0.67007588
],
[
0.0318867,
1.28718285,
0.1422913
],
[
0.52392433,
-0.06831479,
0.1580652
],
[
-0.26171621,
0.19036412,
-0.40900881
],
[
-0.11156583,
-0.91510083,
0.20706873
],
[
-0.48501487,
0.19742979,
0.10649193
]
] |
[
[
0.02512844953379562,
-0.004564022976660827,
0.00423539005119903
],
[
-0.004564022976660827,
0.013194987434933365,
0.006675851657764997
],
[
0.00423539005119903,
0.006675851657764997,
0.023986536903035555
]
] | true
| null | null | null | null | null | 2.945895
| 1.013227
| null |
CO_3721896498072052564091651
|
3721896498072052564091651010826419663338806858296418766795113858508752192741940675588262060826961053778279438495376309936513614527764552976926555726323296
|
4877765176508928252774764054857145134270523630536617085874084171433635632792515404522762944316352913094071164214519176599328262642022360091219247196172100
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.23176412,
1.50007755,
8.68171441
],
[
1.1527943,
10.30107276,
6.43481063
],
[
1.94403485,
5.62125912,
4.02737402
],
[
2.3721028,
7.12000999,
0.9539132
],
[
10.7725125,
5.34608936,
10.19304765
],
[
9.28264287,
8.52473838,
4.83083769
],
[
7.5116208,
0.2195266,
7.8263316
],
[
5.84196796,
2.36814074,
6.212781
],
[
9.72983532,
2.62857767,
0.20410334
],
[
9.74788805,
0.48399186,
5.42616573
],
[
1.33660187,
9.99942981,
9.85954543
],
[
6.01367966,
6.52588651,
4.46459749
],
[
4.49326907,
10.30403363,
5.8796701
],
[
6.06876937,
2.94272981,
10.10775811
],
[
5.24792526,
6.45651578,
9.67776312
],
[
10.91401009,
6.04641673,
7.08008861
],
[
7.45620241,
4.98147654,
1.1998858
],
[
3.78266013,
0.97915737,
3.01652438
],
[
8.31236232,
7.89460868,
8.13036475
],
[
10.24205747,
6.12113988,
2.07124362
],
[
2.31201063,
2.10897431,
5.95209856
],
[
4.28783621,
9.68383927,
0.24103394
],
[
0.47471556,
2.76745168,
3.32098069
],
[
9.09577223,
10.57503038,
10.91275093
],
[
2.99010013,
7.59693277,
6.98535181
],
[
2.99021071,
1.22565826,
11.09158925
],
[
2.93944922,
4.21205284,
8.59179743
],
[
3.68142833,
4.15057745,
0.74590117
],
[
7.19822015,
8.1741265,
0.40249817
],
[
7.53387555,
11.08747017,
2.3058903
],
[
3.47176275,
8.45239308,
3.69591792
],
[
8.56321456,
3.73279617,
4.91759112
],
[
0.81091365,
5.4002044,
8.69414927
],
[
7.69803553,
7.26951237,
5.10578188
],
[
5.88548839,
0.22124314,
6.58191092
],
[
10.72906571,
9.97937888,
5.50820097
],
[
3.84818935,
8.2910239,
1.71873427
],
[
0.22905316,
4.91955442,
3.0624707
],
[
10.11951931,
2.16940172,
4.25875234
],
[
3.53138156,
6.14479508,
8.27597554
],
[
9.89885251,
7.70363879,
6.6607033
],
[
8.09562721,
9.71340691,
7.2484735
],
[
1.22283097,
6.38399397,
5.92631397
],
[
8.26100036,
8.59728082,
10.14297001
],
[
9.35983518,
0.88122019,
7.46238336
],
[
1.77847091,
8.84020939,
7.95063977
],
[
3.53765825,
5.97522501,
11.0609333
],
[
2.8705234,
0.07808678,
6.46380363
],
[
9.54413299,
4.72319415,
0.57600684
],
[
1.78004731,
3.70927568,
4.86210986
],
[
2.64378918,
3.42075393,
10.40236246
],
[
4.79545448,
1.57092849,
10.4909216
],
[
8.67357175,
0.80748838,
1.11318143
],
[
5.54798752,
3.98008153,
0.62604324
],
[
8.46979617,
9.50050515,
1.22943758
],
[
10.94390232,
9.90474558,
10.64026876
],
[
2.89153383,
5.27869009,
2.27991175
],
[
2.16978738,
8.67546038,
11.0926804
],
[
6.55865769,
4.16766853,
5.40879141
],
[
10.0494193,
7.48147309,
3.41681895
],
[
8.64150855,
10.43157005,
4.06860169
],
[
1.21328934,
0.82095253,
10.18200247
],
[
3.37772838,
10.72965235,
10.1054837
],
[
9.63367779,
6.44443474,
8.86117597
],
[
9.88928946,
4.66006227,
6.15003726
],
[
8.45168351,
6.82385926,
1.37424182
],
[
5.97810634,
9.84759513,
1.26804653
],
[
6.18630112,
6.01283243,
2.65741579
],
[
5.34684516,
8.4372236,
4.40821076
],
[
2.37571387,
8.94226599,
5.44351999
],
[
9.80623649,
1.18661244,
10.13552684
],
[
6.77830381,
6.18807646,
11.03244594
],
[
4.53487866,
8.72825825,
7.10507265
],
[
0.38099978,
10.97260642,
8.11981331
],
[
5.0084565,
4.33766414,
9.26262027
],
[
1.82565339,
1.36526836,
3.86192552
],
[
1.41905314,
2.71034519,
7.78869834
],
[
0.46416899,
6.20790045,
0.47683792
],
[
3.29844848,
11.20896963,
1.30082304
],
[
5.95827271,
0.8421823,
2.94835719
],
[
4.22050684,
1.93364486,
4.8087036
],
[
6.57388053,
6.97411766,
8.29596778
],
[
7.50637963,
11.15221436,
9.70766837
],
[
3.76745712,
6.49278417,
4.7609057
],
[
0.41280296,
0.88377886,
5.9545965
],
[
1.74273705,
7.46932939,
2.84918148
],
[
8.75729622,
4.59489616,
3.04439644
],
[
10.66180284,
3.42197651,
9.81483256
],
[
3.24455471,
2.39304253,
1.55914122
],
[
7.74318493,
3.20461442,
11.26244693
],
[
11.22176342,
2.31342331,
1.47845057
],
[
3.81522885,
10.40869444,
3.90670025
],
[
7.79171007,
1.86927217,
5.44871992
],
[
5.35292142,
8.24287546,
10.61674488
],
[
6.65139675,
2.37678247,
8.11332737
],
[
3.91962183,
3.07855186,
7.11441931
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4120"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6898402133883815471737636
|
6898402133883815471737636764594968350925740221437747341960012310465439522993098866164203185479875009331411099427525473781679005704835423916550142287671489
| 2025-04-16T16:28:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.011347
|
[
[
0.27459754,
-0.41680971,
0.01713606
],
[
0.74307123,
0.57306059,
-1.42031429
],
[
0.82953967,
1.20728536,
-1.33148975
],
[
0.12265899,
0.69619441,
2.28397048
],
[
-1.44441863,
-0.25339349,
-0.12095355
],
[
0.72055741,
0.23597866,
-0.4116912
],
[
-0.07018468,
-0.75280342,
0.34336557
],
[
0.12479332,
0.5153344,
-0.38790607
],
[
-1.76415488,
0.37698083,
0.55322779
],
[
0.89077196,
0.30415854,
-1.05319354
],
[
-0.45344311,
0.07286557,
-0.12737842
],
[
1.11153492,
-0.14097011,
0.50974331
],
[
0.22232862,
1.19116388,
-0.30175792
],
[
0.24833967,
-1.14590508,
0.12016425
],
[
0.72544302,
1.17633073,
-0.71629154
],
[
-0.7988636,
-0.63701646,
0.90646624
],
[
0.809971,
0.03582963,
-0.1941463
],
[
-0.89860273,
0.65422076,
-0.02058257
],
[
0.0283824,
-0.83736692,
-0.52398998
],
[
-1.81905369,
0.18705258,
-0.04052779
],
[
-0.96045902,
-1.16077939,
0.04960248
],
[
0.08497759,
-0.50301336,
0.26517027
],
[
0.07724995,
-0.88370444,
-0.20921602
],
[
-0.15783559,
0.0346554,
-0.45639763
],
[
-0.07635949,
0.07051547,
-0.45132928
],
[
-0.14485547,
-0.31300743,
-0.01492217
],
[
0.88614742,
-0.54013523,
-0.04190057
],
[
-0.62404258,
-1.13317965,
0.56708673
],
[
0.97369154,
-0.88080451,
-0.39444958
],
[
0.7777083,
0.01809753,
1.76791772
],
[
-0.05418215,
-0.14796683,
0.42803476
],
[
-0.94328913,
1.47896401,
-0.19017657
],
[
-0.34484995,
0.07911758,
0.24529429
],
[
-0.88785676,
-0.67991682,
0.16463116
],
[
-0.00347306,
0.51503027,
0.35433847
],
[
-0.72026459,
0.18609419,
0.26212561
],
[
-0.20786194,
-0.29261882,
-1.84410847
],
[
0.58814883,
-0.4336583,
0.46525192
],
[
0.91034814,
-0.8696477,
-0.59020431
],
[
-0.30805455,
-0.56943705,
-0.10300708
],
[
-0.01719297,
0.10164924,
-0.003582
],
[
0.11656368,
1.49761722,
-0.41554373
],
[
-0.42053229,
0.07294762,
1.3029876
],
[
0.05241913,
0.45265037,
1.5821857
],
[
-0.04218763,
-0.13217572,
0.66528843
],
[
-0.48834451,
-0.18668066,
0.71771063
],
[
-0.23817618,
-0.2163414,
-0.29074513
],
[
-0.64077669,
0.24623695,
-0.37823079
],
[
0.55561927,
0.62185377,
-0.70767236
],
[
0.2459236,
-0.43180728,
0.95730637
],
[
-0.16782776,
0.7258654,
0.02613659
],
[
-0.00734739,
0.35330005,
-0.10013502
],
[
0.78868316,
-0.20526549,
0.04867489
],
[
0.51264337,
-0.12259208,
0.05008804
],
[
-0.47029824,
-0.30713564,
0.05324474
],
[
0.88286761,
-0.1934424,
-0.40350067
],
[
-0.05882894,
0.20948233,
-0.61352686
],
[
-0.19722456,
-0.32509165,
0.49743384
],
[
0.52583283,
0.06920215,
-0.31049331
],
[
-0.25373282,
0.37294758,
0.46543552
],
[
0.71954154,
-0.33299109,
-0.16420093
],
[
0.98679413,
0.58805274,
0.05198826
],
[
-0.18167732,
0.38413448,
0.2079306
],
[
0.70446125,
-0.06049028,
-0.69222074
],
[
1.16612505,
0.69725584,
0.83592843
],
[
0.05257721,
0.74055485,
-0.77056787
],
[
-0.37796754,
-0.58264017,
-0.27544789
],
[
-1.00634067,
0.3119551,
0.3898283
],
[
-0.7246033,
-0.34921628,
-0.22984112
],
[
0.82334769,
-0.89359102,
-0.51632173
],
[
1.12636225,
0.24530922,
-0.357803
],
[
0.35739393,
0.41103371,
1.19741574
],
[
0.06213471,
-0.8346939,
1.08063053
],
[
-0.90947166,
0.56927954,
-0.68452652
],
[
-0.99939111,
0.8981436,
-0.31321217
],
[
0.39558211,
0.25923735,
0.24484739
],
[
0.05293451,
0.13099569,
0.39721343
],
[
1.08853727,
0.73503267,
-0.46947394
],
[
-0.39419603,
0.42399039,
0.40122204
],
[
0.2406164,
0.68004729,
0.24359001
],
[
0.22186948,
0.04421224,
-0.0338364
],
[
-1.13549466,
-0.01447788,
0.10579642
],
[
-0.00966078,
-0.19652095,
-0.01786637
],
[
-0.25132269,
0.09276238,
-0.16543782
],
[
-0.07148336,
-0.25904479,
0.37996624
],
[
-0.25107949,
0.07870123,
-1.40034044
],
[
-0.32134941,
-0.48381665,
0.25143861
],
[
0.15243904,
-0.36329409,
-0.19826527
],
[
-0.07552336,
-0.53588773,
-0.34116271
],
[
0.81308353,
0.04963543,
0.11214884
],
[
0.11259017,
-0.23639145,
-0.00138378
],
[
-0.31946257,
-0.35362464,
-0.52369435
],
[
-0.73292671,
-0.71728924,
0.53803043
],
[
0.31370783,
-0.83624466,
-0.33452867
],
[
-0.18077531,
0.02268232,
-0.91950457
],
[
-0.60093678,
0.060886,
0.32548181
]
] |
[
[
0.021006810168778117,
-0.005926422846726388,
0.005230584488129363
],
[
-0.005926422846726388,
0.016137903951619067,
0.0036339233043438503
],
[
0.005230584488129363,
0.0036339233043438503,
0.01755503510340575
]
] | true
| null | null | null | null | null | 2.390869
| 0.970969
| null |
CO_8179069227901808533243718
|
8179069227901808533243718527483533280263885382075858719081048482074380688964725019222109726873761593207947779566263555558707543143557376711923885674284981
|
9202585863681913878167650970864797874263295636569728264626209674143522626305813770779899060591935139756185763298860602809354099750470614686492340384384282
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.07418443,
1.60532523,
8.91547602
],
[
1.02368907,
10.42445611,
6.511332
],
[
1.97037255,
5.5887594,
4.17457197
],
[
2.32857296,
7.01570867,
1.00184366
],
[
11.06022702,
5.37423503,
10.25401797
],
[
9.1431787,
8.60723485,
4.85324256
],
[
7.50270784,
0.14017374,
7.7772462
],
[
5.84427839,
2.50497136,
6.17644407
],
[
9.77416593,
2.58232387,
0.19788511
],
[
9.64734044,
0.60427068,
5.32117817
],
[
1.35259206,
9.97731645,
9.85361452
],
[
5.89132821,
6.52566536,
4.5425951
],
[
4.51511335,
10.23273756,
5.93774062
],
[
6.27397677,
2.77494912,
10.02380704
],
[
5.28212419,
6.32715508,
9.57601978
],
[
10.889876,
5.98305894,
6.95435065
],
[
7.3535373,
5.00955887,
1.26140889
],
[
3.93185525,
0.9580699,
2.95057722
],
[
8.35620372,
7.80220214,
8.24530259
],
[
10.24204931,
6.07469178,
2.1897028
],
[
2.56021108,
2.0798474,
5.83792875
],
[
4.179772,
9.58865858,
0.19227053
],
[
0.4426808,
2.82778063,
3.44608715
],
[
9.06281094,
10.65162086,
10.83791018
],
[
2.80708494,
7.58564117,
7.01248099
],
[
3.09452631,
1.26286168,
11.09038084
],
[
2.78224921,
4.14572092,
8.49301178
],
[
3.79602912,
4.25629168,
0.69574989
],
[
7.18001639,
8.18285229,
0.3512903
],
[
7.39139205,
11.02507595,
2.12902411
],
[
3.35994857,
8.55039936,
3.80561074
],
[
8.52020747,
3.79601405,
4.77224986
],
[
1.01136286,
5.33755402,
8.54659422
],
[
7.63743852,
7.40814415,
4.95277629
],
[
5.936089,
0.19466639,
6.44139185
],
[
10.63207727,
10.0408383,
5.47346037
],
[
3.7742578,
8.3505778,
1.89654783
],
[
0.20182961,
4.9057113,
3.19808203
],
[
10.03179177,
2.47789724,
4.42505928
],
[
3.6300163,
6.14091505,
8.20804276
],
[
9.84577696,
7.6111892,
6.64272171
],
[
7.84760872,
9.44035781,
7.31549607
],
[
1.20805214,
6.39250801,
5.87122516
],
[
8.24016237,
8.64388991,
10.00159455
],
[
9.3087738,
0.80984278,
7.20340738
],
[
1.6237711,
8.81654581,
8.03866993
],
[
3.57757826,
6.08525285,
11.09342056
],
[
2.9726746,
0.12010287,
6.60116877
],
[
9.71373988,
4.68633969,
0.5209902
],
[
1.78809956,
3.73193796,
4.83314371
],
[
2.78888719,
3.24889971,
10.30063941
],
[
4.98869437,
1.45456029,
10.59858904
],
[
8.49159434,
0.86808868,
0.96912992
],
[
5.61735326,
3.97078189,
1.02908817
],
[
8.56100427,
9.57590921,
1.13304258
],
[
10.84809488,
9.8572189,
10.65093735
],
[
2.90440545,
5.21849653,
2.23866346
],
[
2.30299503,
8.5730196,
11.04305742
],
[
6.4226939,
4.36494151,
5.4087019
],
[
10.1308458,
7.55968404,
3.51147917
],
[
8.35490727,
10.64227455,
4.08317591
],
[
1.10970994,
0.81953283,
10.4264381
],
[
3.29723758,
10.70460713,
10.0450155
],
[
9.84360599,
6.28900622,
8.99802494
],
[
9.62476608,
4.72153755,
6.08255698
],
[
8.37905678,
6.82597834,
1.4459734
],
[
6.08074505,
9.80282471,
1.13844111
],
[
6.28924232,
5.94843028,
2.76844585
],
[
5.27325168,
8.571375,
4.58508069
],
[
2.22008775,
9.08810382,
5.52445763
],
[
9.72567228,
1.16851722,
10.03574193
],
[
6.70566836,
6.1075221,
10.96085496
],
[
4.36036924,
8.74608756,
7.13578446
],
[
0.55074297,
11.05236442,
8.32011105
],
[
5.1373272,
4.2739208,
9.56822494
],
[
1.95127466,
1.48640528,
3.69522557
],
[
1.51060101,
2.68054824,
7.71714384
],
[
0.36714238,
6.31966874,
0.64766331
],
[
3.47879375,
11.18451718,
1.2459913
],
[
5.84611661,
0.75856829,
2.60063593
],
[
4.38075371,
1.93019603,
4.83739229
],
[
6.82330762,
6.64719519,
8.27192681
],
[
7.46974711,
11.20154685,
9.67064046
],
[
3.73718343,
6.54974745,
4.94707028
],
[
0.46051351,
0.98171796,
5.76778682
],
[
1.76557358,
7.38210873,
3.21523384
],
[
8.74901489,
4.67023088,
2.95003895
],
[
10.98341651,
3.39625944,
9.98815589
],
[
3.29970402,
2.43956167,
1.49157767
],
[
7.7673597,
3.24696882,
11.22928794
],
[
11.09365758,
2.4379523,
1.64992571
],
[
3.7812624,
10.5738589,
4.03274015
],
[
7.7432784,
2.04585432,
5.30160547
],
[
5.32673758,
8.27303529,
10.51695974
],
[
6.70389098,
2.16783938,
8.14065628
],
[
3.9954572,
3.2174755,
7.02922584
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5785"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6901979712687185803973306
|
6901979712687185803973306295975775896180216334319199621608903931614489337241684496363794922245065278455478761682923556372722245089021091121269011397584572
| 2025-04-16T21:44:51
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.75474
|
[
[
-0.04804658,
-1.09191109,
-0.30587796
],
[
0.74722494,
-0.02255998,
0.18805859
],
[
0.03381048,
-0.09672322,
0.81016491
],
[
-0.91817741,
0.11711697,
-1.34083503
],
[
-0.54133228,
-0.05164487,
0.34445092
],
[
-0.35040766,
-0.04525876,
0.00114562
],
[
0.12000317,
-0.25718657,
0.07896675
],
[
0.56263206,
-1.04406058,
-0.2066155
],
[
0.65316349,
-0.83888932,
-0.65441588
],
[
-0.59486278,
-0.20584381,
0.44928565
],
[
0.27543391,
0.92901445,
-0.51889197
],
[
0.62244872,
0.12527893,
-0.31120525
],
[
-0.85592165,
-0.58810504,
1.93000227
],
[
0.14000673,
-0.49417162,
0.44892897
],
[
0.611046,
-0.98217965,
-0.90850215
],
[
0.86323244,
1.9388314,
1.01457393
],
[
-0.01884056,
0.7291213,
0.40120195
],
[
-0.13423102,
0.45776613,
-0.16596695
],
[
-0.52287037,
-0.38023892,
-0.04977554
],
[
-0.43058457,
-0.85155947,
-0.33781138
],
[
-0.82847023,
-1.5352748,
-0.91356931
],
[
0.0084287,
1.05586394,
0.22031016
],
[
0.48708046,
-0.48538191,
-0.27288655
],
[
0.67725581,
0.49270171,
0.04236977
],
[
-0.61849211,
1.083967,
0.39842081
],
[
-0.33697495,
-1.40256103,
0.86385381
],
[
0.1230548,
0.91756683,
-0.3828673
],
[
0.3722079,
0.46976432,
1.15974539
],
[
-0.20159456,
-0.38883137,
0.19687795
],
[
-0.16697249,
-0.5401255,
0.61985768
],
[
0.0792095,
0.7172719,
0.44922533
],
[
-1.51112479,
-0.2815827,
-0.89580999
],
[
0.06997724,
-0.25204685,
0.18143119
],
[
-0.16714476,
-0.2737659,
0.52733954
],
[
-0.58580335,
0.03356119,
-0.64224678
],
[
1.17892012,
0.64869132,
0.2323811
],
[
-0.7639768,
-0.48277519,
1.20344536
],
[
0.61475805,
-0.58495538,
0.10745588
],
[
-0.02757518,
-0.51447849,
0.14805847
],
[
-0.4234998,
0.03828839,
0.38547014
],
[
0.08417735,
0.03856444,
-0.80799765
],
[
-0.07131038,
0.60787443,
0.20866939
],
[
0.30568144,
-0.56543391,
-0.83306733
],
[
-0.47470419,
0.06628633,
0.30386862
],
[
-0.36436326,
-0.55301118,
0.88072587
],
[
0.70139128,
-0.59233813,
-0.0453698
],
[
-0.03569071,
-0.23374071,
0.07725004
],
[
0.39712015,
-0.40116123,
-1.29883438
],
[
-0.36575962,
-0.3214666,
-0.1533926
],
[
0.41920202,
1.11930797,
0.24514908
],
[
0.21397489,
-0.48794123,
-0.56962111
],
[
0.27099221,
0.51346473,
-1.15592151
],
[
-0.13065922,
1.07241056,
0.25780621
],
[
0.76275673,
0.45835274,
0.47610892
],
[
-0.47235822,
0.23903139,
-0.08648986
],
[
0.31814051,
-0.08592386,
-0.30331062
],
[
-0.04652453,
-0.86502395,
0.40494798
],
[
0.14719963,
0.14098476,
-0.07025543
],
[
0.60384859,
0.80506656,
-0.06159878
],
[
0.13438356,
0.99565744,
0.72046268
],
[
-0.04235807,
0.18125042,
-0.14370269
],
[
0.70762871,
0.11339979,
0.43876026
],
[
-0.62128329,
-0.55717194,
-0.38480632
],
[
0.71337462,
-0.38546293,
0.29271686
],
[
-0.23863968,
-0.61082769,
0.2004329
],
[
-0.87102847,
0.05987196,
-0.4851438
],
[
0.86064439,
-0.12048403,
0.22029094
],
[
0.28013221,
-0.145991,
-0.4731892
],
[
-0.57352875,
-0.5265603,
-0.30689464
],
[
-0.03347187,
-0.3131518,
0.09001402
],
[
0.03024783,
0.14527586,
-0.75149474
],
[
-0.08125132,
0.06271098,
0.39067787
],
[
-0.03578909,
0.70069646,
-0.12141463
],
[
-0.0281532,
0.55966504,
0.42036387
],
[
-0.39774696,
-0.36377879,
0.38664996
],
[
-0.345623,
0.20378888,
0.79900784
],
[
-0.02223673,
0.50679678,
0.55948384
],
[
0.45657289,
0.49048007,
-0.46825233
],
[
-0.03823667,
0.077883,
-0.48653856
],
[
-0.60511381,
-0.04564039,
0.00814576
],
[
1.00639142,
0.00798751,
-0.35744854
],
[
-0.14835519,
0.3263594,
0.19847992
],
[
-0.10784793,
0.47274736,
-0.28462952
],
[
-0.91034816,
-0.48544925,
-0.01870512
],
[
0.21297213,
0.41751574,
-0.79287432
],
[
0.51338038,
-0.07937563,
-0.43379231
],
[
-0.53435514,
0.36415273,
-1.00986438
],
[
-0.62158778,
0.09656873,
0.06594622
],
[
-0.02715596,
0.86981808,
0.07637239
],
[
1.06539734,
0.11331519,
0.39975985
],
[
-0.50603364,
-0.0078884,
-0.07481738
],
[
0.18131706,
-0.46448661,
-0.47638502
],
[
-0.02092788,
-0.17886788,
-0.52470997
],
[
0.16578607,
-0.11511629,
-0.57736884
],
[
0.07153282,
0.02690522,
-0.35152983
],
[
0.01186536,
0.52107206,
1.31430508
]
] |
[
[
0.05758453821647477,
0.00026146320234708546,
-0.00650488504494348
],
[
0.00026146320234708546,
0.044423143675921005,
0.0024206918136550058
],
[
-0.00650488504494348,
0.0024206918136550058,
0.034588227946010984
]
] | true
| null | null | null | null | null | 2.35236
| 0.88146
| null |
CO_7152762286298350597449646
|
7152762286298350597449646565700219999935886897831796561270594198404011449570120605524548970377511966352461204681090192416992379698655349316248190887834984
|
2082313363436709625965240159852289497024474369876980584810242521955585999541473773631711606526747702217185268534477553278274067019522185080952173719231002
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.25601152,
1.49426346,
8.40265114
],
[
1.00891217,
10.26011802,
6.43747115
],
[
1.96667458,
5.70613514,
3.92561256
],
[
2.31354885,
7.12727053,
0.94827267
],
[
11.22636197,
5.10908705,
10.19628575
],
[
9.22871522,
8.47095564,
4.71824756
],
[
7.60463483,
0.38412265,
8.42424594
],
[
5.86939023,
2.70248248,
6.44382635
],
[
9.5585802,
2.42058218,
0.05161143
],
[
9.72325127,
0.66739565,
5.40005553
],
[
1.30902178,
9.63352201,
9.75749529
],
[
5.80706739,
6.51288823,
4.34613128
],
[
4.56285189,
10.8060312,
5.98138228
],
[
5.75088788,
2.48706602,
10.26371561
],
[
5.18116894,
6.54627121,
9.74299459
],
[
10.89411925,
5.97966721,
6.94995241
],
[
7.14388974,
4.68920448,
1.24463175
],
[
4.13296555,
1.2028742,
3.01647873
],
[
8.47862745,
7.81805162,
8.42483021
],
[
10.17637168,
5.8434144,
2.12340057
],
[
2.56868853,
2.20906263,
6.00083308
],
[
4.66572285,
10.06983334,
0.01722975
],
[
0.80148859,
2.67690625,
3.16253522
],
[
9.38085308,
10.2852072,
11.17436431
],
[
3.07803365,
7.53290426,
6.61329015
],
[
2.18236103,
1.23901784,
0.18202306
],
[
2.78158915,
4.27840277,
8.55146332
],
[
3.47943342,
4.1659887,
0.42927873
],
[
7.33350552,
8.03159349,
0.57848586
],
[
7.57499275,
11.08705868,
2.36243461
],
[
3.42885819,
9.00406212,
3.26699425
],
[
8.76480987,
3.67336769,
4.83116693
],
[
0.93065624,
5.27216336,
8.31583822
],
[
7.48673657,
7.57313278,
4.62186808
],
[
6.14320056,
0.38638766,
6.95388047
],
[
10.46810252,
9.96664628,
5.52254497
],
[
3.55074433,
8.77327531,
1.15384749
],
[
0.2609267,
4.80234172,
3.17773959
],
[
10.37640578,
2.25356522,
4.20488622
],
[
3.70113971,
6.25178082,
8.07858813
],
[
9.56184447,
7.58360038,
6.65294528
],
[
8.03087577,
9.79684905,
8.16372699
],
[
1.20042486,
6.58913192,
5.87541098
],
[
8.60343582,
8.47826026,
10.40672785
],
[
9.36208579,
1.11520352,
7.37630551
],
[
1.73170196,
8.81411506,
7.74521496
],
[
3.79609494,
6.22684063,
11.23471581
],
[
2.87938674,
0.22474918,
6.87966024
],
[
9.8345862,
4.40040799,
0.43394447
],
[
1.96547048,
3.66302608,
4.66736768
],
[
1.84545303,
4.35076031,
10.49922933
],
[
3.67368945,
2.19214081,
10.71977287
],
[
9.01085645,
0.53534769,
1.20622423
],
[
5.36996719,
3.62992532,
0.71586755
],
[
8.65651975,
9.31725974,
1.49997536
],
[
11.23053374,
9.92706162,
11.20018878
],
[
2.77194113,
5.38261029,
2.03439233
],
[
1.65274076,
7.86971777,
10.51252671
],
[
6.68673136,
4.1807093,
5.44207978
],
[
10.15620916,
7.22424594,
3.53241346
],
[
8.48089313,
10.5709446,
4.12367146
],
[
0.81690822,
0.985495,
10.07051934
],
[
2.92269995,
10.72879482,
10.45004605
],
[
9.9324895,
6.30610772,
8.89735961
],
[
10.0161188,
4.63563088,
5.96054848
],
[
8.35006457,
6.54013569,
1.52200488
],
[
6.20295737,
9.8894057,
1.31390448
],
[
6.02413774,
5.42570212,
2.77282551
],
[
5.14132823,
8.17905927,
3.51167811
],
[
2.36666552,
9.31293265,
5.10125708
],
[
9.07111788,
0.69812762,
10.0486379
],
[
6.64019115,
6.02306664,
11.1048761
],
[
4.58510607,
8.8435575,
6.58020083
],
[
0.12979417,
10.60637902,
8.2771716
],
[
4.61852791,
4.34642608,
9.597463
],
[
2.10919331,
1.26052179,
3.87178303
],
[
1.62478283,
2.66952788,
7.78192893
],
[
0.2488358,
6.18676574,
0.69400741
],
[
3.56992334,
0.0347611,
1.49793072
],
[
6.18923422,
1.14187929,
2.67589973
],
[
4.44264354,
1.69675822,
5.19054652
],
[
6.80201498,
6.85805626,
8.45229394
],
[
6.05623911,
0.39126333,
10.19046915
],
[
3.8373941,
6.385494,
5.01095036
],
[
0.33698798,
0.92385669,
6.3176173
],
[
1.90731521,
7.58680982,
3.00253114
],
[
8.74767585,
4.2875098,
2.95515323
],
[
10.62007293,
3.12078605,
9.67897787
],
[
2.88049692,
2.56402608,
1.79094565
],
[
7.56334926,
2.94725098,
11.21577609
],
[
0.35620018,
2.08600931,
1.25408343
],
[
4.32026988,
10.75093287,
4.01138111
],
[
8.01633848,
1.94449993,
5.46819677
],
[
5.51199942,
8.38699313,
10.6342334
],
[
6.54552119,
2.51442088,
8.40134133
],
[
3.96451416,
3.42033168,
6.88671753
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_975"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236620084546610919646794
|
12366200845466109196467940706036393772833524955522470849857017811418387689711529818487895431919815326290359612838595450206954420845281199355381822026495722
| 2025-04-16T17:19:41
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -954.110574
|
[
[
-0.0868052,
-0.76928447,
-0.44496431
],
[
0.83599012,
-0.39444572,
-0.13621662
],
[
0.21855123,
-0.04889429,
-0.72093538
],
[
0.60930664,
-0.0596849,
-0.13746978
],
[
-1.02646906,
0.13524101,
0.51455796
],
[
-0.27741863,
-0.51218904,
-0.04129094
],
[
-0.19957965,
0.1821765,
0.15578103
],
[
0.54308248,
-0.22451713,
-0.59217907
],
[
-0.59179317,
-0.63338049,
0.6066359
],
[
-0.64865327,
1.02685294,
-1.57899763
],
[
-0.8899179,
-0.05093953,
-0.86509055
],
[
0.77885401,
-0.58540959,
-0.71886531
],
[
0.55091174,
-0.17882597,
0.1817942
],
[
-0.87892292,
-0.87813141,
0.21861185
],
[
0.22371247,
-0.51322756,
0.16408258
],
[
0.09407195,
0.33177377,
1.35977371
],
[
-0.27398084,
0.82224687,
0.12372157
],
[
1.2055032,
-1.29655111,
0.72927513
],
[
-0.22315786,
-0.57327149,
0.72107596
],
[
-0.49150789,
0.19061111,
-0.51781332
],
[
-0.54619389,
1.31289549,
-0.49902711
],
[
0.81305956,
0.58771266,
1.15061886
],
[
-1.60237228,
0.06773021,
-0.12599702
],
[
-0.91493783,
0.32763831,
0.85562142
],
[
0.72597223,
-0.08264406,
-0.71882443
],
[
-0.20160623,
-0.01767518,
-1.46608833
],
[
0.70718737,
-0.20466556,
0.72891997
],
[
1.32982016,
0.86918826,
0.18287256
],
[
-0.62608426,
-0.32314345,
0.23352178
],
[
-0.65059146,
0.65604018,
0.38165097
],
[
-0.06348692,
0.10895141,
-1.47505817
],
[
0.09455655,
-0.63007376,
0.76748803
],
[
0.37078266,
-0.22099502,
-0.88815261
],
[
0.91472998,
0.54557203,
0.13074643
],
[
-0.13282675,
0.35638121,
-0.37173381
],
[
-1.03858982,
0.15968484,
-0.0569787
],
[
-0.49410844,
0.11384295,
0.46929345
],
[
0.20846751,
0.81546469,
-0.01212437
],
[
0.96164778,
-0.25968989,
0.37948293
],
[
-0.26350765,
-0.37596197,
-0.31590354
],
[
-0.9595733,
-0.31694018,
-0.18337883
],
[
0.56843317,
1.13089134,
0.17876989
],
[
0.4597369,
-0.3465154,
-0.90876548
],
[
0.01464902,
0.98924681,
-0.53267708
],
[
-0.85550682,
-0.03571291,
-0.10479683
],
[
-0.30718172,
0.39346587,
1.3313977
],
[
-0.61648226,
-1.34534257,
0.58566337
],
[
-0.89350755,
0.82770409,
1.03812319
],
[
0.86713642,
0.14722538,
0.16208576
],
[
0.76259516,
-0.52825879,
0.69327671
],
[
-0.01010194,
0.20080177,
-0.00754849
],
[
0.01741223,
0.3272112,
0.14318162
],
[
0.14410513,
-0.16774584,
-0.58908477
],
[
-1.60033479,
-0.25881224,
-0.24318005
],
[
-0.04533564,
0.544573,
0.08832731
],
[
0.15500971,
-0.05201987,
-0.07524942
],
[
-0.35083016,
-0.28768841,
-0.61174718
],
[
0.07763074,
-0.08996131,
-0.23138155
],
[
0.30744196,
0.36225257,
-0.09137697
],
[
-0.38009722,
-0.55807013,
-0.00671423
],
[
-0.13244639,
-0.44025019,
-0.0277085
],
[
0.03166108,
-0.06572613,
0.07623679
],
[
0.9239938,
0.02965271,
0.39293078
],
[
0.37157388,
-0.16342821,
-0.58797533
],
[
-0.09030881,
-0.04583973,
-0.26461637
],
[
0.45047031,
0.41384326,
0.0712925
],
[
0.77143582,
-0.28006355,
-0.38369802
],
[
-0.26152445,
-0.22181558,
0.19951351
],
[
0.01811211,
0.04448367,
0.13442055
],
[
-0.5079971,
0.01296382,
-0.09617229
],
[
-0.38116265,
-0.58105887,
0.62535719
],
[
0.67422263,
-0.20351733,
0.28763093
],
[
-0.06623897,
-0.84597323,
0.38664579
],
[
0.36088312,
0.22305188,
0.46676228
],
[
-0.23784465,
0.59246427,
0.14648958
],
[
0.64374663,
-0.25290287,
0.9127253
],
[
0.30129463,
-0.12390436,
-0.45176808
],
[
-0.15340036,
-0.22242213,
0.18541811
],
[
0.18876407,
-0.13933255,
-0.24149964
],
[
-0.2614608,
-0.49221528,
-0.59253786
],
[
-1.0066516,
0.2247616,
0.38013722
],
[
0.32612996,
0.38462869,
0.00030054
],
[
0.21232624,
-0.46683968,
-0.83386952
],
[
0.40391268,
0.51800661,
0.01472444
],
[
-0.11063241,
0.37266097,
-0.20577319
],
[
0.58863184,
-0.27431277,
-0.14766694
],
[
-0.02461461,
0.50212886,
-0.49348947
],
[
0.58884822,
1.0645687,
-0.00059841
],
[
-0.1705247,
-0.67079807,
0.91373411
],
[
0.01795578,
0.41146692,
-0.32469517
],
[
-0.32871148,
0.20576991,
-0.36747873
],
[
0.3229164,
-0.29729031,
-0.81927113
],
[
-0.61135837,
-0.20822364,
0.44396084
],
[
0.05719779,
0.90869607,
0.03143914
],
[
0.69988027,
-0.09441272,
1.40917005
],
[
-0.09595614,
-0.49251068,
-0.32064946
]
] |
[
[
0.02573808443753819,
-0.0043623153897415804,
0.0035777391054038783
],
[
-0.0043623153897415804,
0.027164140304499443,
0.007570542025475049
],
[
0.0035777391054038783,
0.007570542025475049,
0.027168470145485724
]
] | true
| null | null | null | null | null | 1.992087
| 0.888667
| null |
CO_1220484702867487961169865
|
12204847028674879611698650796954959617482430153384601461843129721508756059035714263366987675953069728774010203380672437375437299332515491753839611633133854
|
423847520433565451692088414111991360228453752644119477816402732749474684616353669651057044863109008715507346235812417494201607986672538617829656389009423
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.0995897,
1.64453647,
8.86759076
],
[
1.12380016,
10.38347995,
6.43278558
],
[
1.78718424,
5.7133993,
4.29216976
],
[
2.1261609,
7.06788986,
1.15181712
],
[
10.80133646,
5.31493038,
10.2622584
],
[
9.17295004,
8.65542838,
4.93757453
],
[
7.65994252,
0.2247119,
7.80534485
],
[
5.79966115,
2.56039507,
6.21750757
],
[
9.74689185,
2.47538265,
0.26616265
],
[
9.89468618,
0.6381389,
5.4543004
],
[
1.43152085,
10.03889324,
9.77371048
],
[
5.85638028,
6.51527752,
4.6957993
],
[
4.65275312,
10.31586021,
5.83526664
],
[
6.29160963,
2.94343303,
9.9319612
],
[
5.19027745,
6.42978688,
9.51312865
],
[
10.77422541,
5.91702646,
7.11054188
],
[
7.37461865,
4.88159748,
1.20483104
],
[
4.00824962,
1.08177704,
2.84679185
],
[
8.21318603,
7.79970726,
8.05125661
],
[
10.09337003,
6.06985859,
2.25266735
],
[
2.57990342,
1.98012446,
5.79049361
],
[
4.11375256,
9.41817784,
0.17279016
],
[
0.54938863,
2.81845109,
3.3523631
],
[
9.25180553,
10.51867866,
10.81355742
],
[
2.77978786,
7.65495491,
7.03293094
],
[
3.23104536,
1.22936325,
11.07091769
],
[
2.75537449,
4.20278119,
8.50390424
],
[
3.65425655,
4.34517371,
0.64717512
],
[
7.21284399,
8.08948965,
0.29127948
],
[
7.5402474,
10.87832971,
2.25696329
],
[
3.35550388,
8.5503963,
3.79955634
],
[
8.51757108,
3.75677607,
4.78830123
],
[
0.86139359,
5.34290587,
8.82842315
],
[
7.57468618,
7.35315878,
5.20238896
],
[
5.95409641,
0.25026378,
6.65846503
],
[
10.74547826,
10.0274683,
5.48824917
],
[
3.74755178,
8.2158291,
1.81742916
],
[
0.06290756,
4.84522328,
3.26062104
],
[
10.06303108,
2.30893341,
4.16900734
],
[
3.50163027,
6.19946039,
8.2390395
],
[
9.94935047,
7.69414972,
6.73465366
],
[
7.86463749,
9.54615282,
7.18766078
],
[
1.15251434,
6.3935799,
6.2046679
],
[
8.31331638,
8.42826181,
9.97419017
],
[
9.61350598,
0.9020617,
7.40887763
],
[
1.55614886,
8.84740275,
7.95272124
],
[
3.51518234,
6.26352209,
11.08854546
],
[
3.00014151,
0.04613427,
6.29162821
],
[
9.48573584,
4.67490591,
0.48931856
],
[
1.71424776,
3.78297657,
4.86225238
],
[
2.69425643,
3.39831791,
10.35777139
],
[
5.01577075,
1.55439426,
10.30054492
],
[
8.80452221,
0.68291396,
1.19792024
],
[
5.62672087,
4.04697799,
0.79297273
],
[
8.57109199,
9.41922537,
1.07232899
],
[
10.99387085,
9.72809624,
10.58435244
],
[
2.76609553,
5.27484847,
2.24559284
],
[
2.14272017,
8.68543367,
11.20505641
],
[
6.51603649,
4.27405506,
5.37526488
],
[
10.06248884,
7.63599151,
3.54305667
],
[
8.57525504,
10.54234847,
4.10953808
],
[
1.38399724,
0.89683345,
10.22419349
],
[
3.3383975,
10.64776077,
10.03221198
],
[
9.62857587,
6.19664817,
8.92321127
],
[
9.71454179,
4.64439973,
6.1179565
],
[
8.29932665,
6.74409514,
1.41937988
],
[
6.01950497,
9.66413525,
1.23323286
],
[
6.18915197,
6.00583915,
2.91083168
],
[
5.18445949,
8.52245548,
4.61336832
],
[
2.26130523,
8.92871143,
5.45461876
],
[
10.06174483,
1.01209113,
10.22220776
],
[
6.6327218,
6.10044374,
10.94403975
],
[
4.2874868,
8.97504963,
7.18557716
],
[
0.46412435,
11.05932768,
8.16995009
],
[
4.98009898,
4.3238183,
9.36046386
],
[
2.10978494,
1.59830284,
3.56477496
],
[
1.46636376,
2.76458417,
7.77973836
],
[
0.19726686,
6.39607682,
0.61992619
],
[
3.53009237,
11.21078587,
1.24265712
],
[
6.07121338,
0.80669973,
2.79887238
],
[
4.50647377,
1.83691123,
4.80812409
],
[
6.54840116,
6.73908691,
8.07310202
],
[
7.65934364,
11.2923796,
9.71217232
],
[
3.58284605,
6.47253883,
4.93716111
],
[
0.59648818,
0.97598385,
5.75059603
],
[
1.55658143,
7.45921777,
3.1421392
],
[
8.62255874,
4.52176912,
2.96337281
],
[
10.59754548,
3.30967845,
9.86701387
],
[
3.51240819,
2.46259113,
1.35040455
],
[
7.75692405,
2.99283021,
11.32380812
],
[
0.0133717,
2.49620172,
1.50081828
],
[
3.70792837,
10.56825916,
3.95749731
],
[
7.94514324,
1.9533627,
5.46532043
],
[
5.331525,
8.2138385,
10.44031487
],
[
6.71109635,
2.31818943,
8.00032631
],
[
3.9199539,
3.22139587,
6.99915189
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5401"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236825665290439673506027
|
12368256652904396735060279360872790844971520504420986776850060650764120723382380815993161087228220408459588923902723105934298072619802517919072408327817222
| 2025-04-16T17:20:39
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.267247
|
[
[
-0.27729432,
-0.44799855,
0.34283987
],
[
-0.22562559,
0.00056459,
1.07978411
],
[
0.82816309,
-0.56710854,
-0.44748791
],
[
-0.05061393,
0.03874091,
-0.87010306
],
[
-0.47444575,
0.75375324,
1.02797056
],
[
0.29066596,
-0.15821613,
-0.41919533
],
[
0.15914088,
-0.93971064,
0.06231775
],
[
-0.17045151,
0.73384108,
0.10671334
],
[
-1.45885879,
-1.19452518,
-0.12033489
],
[
0.14636286,
-0.88779132,
-0.41721978
],
[
0.71365367,
0.93052617,
-0.4193346
],
[
0.28138258,
-0.3574359,
1.044084
],
[
0.3981452,
0.46605056,
1.31463707
],
[
0.38324493,
-0.78614969,
0.47285455
],
[
-0.3323171,
0.22152851,
-0.74168068
],
[
-1.00699393,
0.95495271,
0.04750271
],
[
0.32010621,
-0.71641766,
-0.10381302
],
[
-0.24167366,
0.91309673,
-0.82471075
],
[
-1.60077527,
-0.28195883,
0.22742044
],
[
0.44076113,
0.47763677,
-0.74312034
],
[
0.18955896,
0.97954786,
-0.12768526
],
[
-1.38895737,
0.47196942,
0.55621994
],
[
0.97288252,
0.47722609,
0.15825402
],
[
0.73879998,
0.86777082,
0.46550906
],
[
0.24006502,
0.33620622,
0.43682887
],
[
0.41069012,
0.75589511,
-0.88273801
],
[
-0.47370505,
0.18449845,
-0.96314885
],
[
-0.56158454,
0.16803503,
1.41332642
],
[
0.14464542,
0.93198549,
-0.32165392
],
[
-0.13067655,
0.17225968,
-0.34916424
],
[
0.07952596,
-0.3501628,
-0.54496964
],
[
0.23601338,
-1.02134601,
0.74535423
],
[
0.41455711,
-0.4958683,
0.19402224
],
[
-1.03778102,
-0.62182155,
0.24192669
],
[
-0.08720534,
0.00728226,
-0.74875707
],
[
-0.08400974,
0.28968716,
-0.08969033
],
[
-0.07097748,
0.15864589,
0.45408434
],
[
0.49614856,
0.20050976,
0.10913213
],
[
-0.38537401,
0.45591436,
-0.49049796
],
[
0.10500983,
-0.44631018,
0.13723919
],
[
0.55259626,
-0.6442511,
0.17476982
],
[
0.04638488,
0.33992758,
0.04929249
],
[
0.0487716,
0.46786664,
-0.81284961
],
[
-0.2567386,
-0.90713155,
-0.43746494
],
[
0.12635124,
0.25487347,
0.86219558
],
[
-0.05731735,
-0.19569161,
-1.0209564
],
[
0.07245986,
0.33566845,
0.416308
],
[
0.59907913,
0.15676856,
0.10545962
],
[
-0.55473365,
-0.8601663,
0.03619725
],
[
0.4852071,
0.08983214,
-0.23082894
],
[
-0.28215347,
0.53215314,
-0.81101063
],
[
-0.01451586,
0.67345838,
0.66660677
],
[
-0.14553757,
0.1196209,
0.25914555
],
[
0.33614876,
-0.45053137,
-0.21353062
],
[
-0.50765995,
-0.418539,
-0.43438087
],
[
-0.68585528,
-0.64258798,
1.12190183
],
[
0.41265733,
0.36683025,
-0.07513252
],
[
-0.24074366,
1.10176186,
-0.70835975
],
[
-0.82620225,
0.14340971,
0.73095482
],
[
0.43152334,
0.70406362,
0.88128451
],
[
0.01003956,
-0.25820782,
0.45408181
],
[
0.27041222,
0.24281576,
0.45836257
],
[
0.02311596,
-0.98286819,
0.24865747
],
[
0.27226778,
-0.04568569,
-1.00225294
],
[
0.16593247,
0.30669926,
-0.29512676
],
[
0.52761766,
-0.49807234,
0.03381773
],
[
0.27595156,
0.46556602,
0.70034686
],
[
-0.24752062,
0.07942939,
-0.08756818
],
[
-0.26556784,
0.69394775,
-0.21265726
],
[
0.05498032,
-0.04791332,
0.20969494
],
[
-0.78713022,
-0.63803972,
0.51748734
],
[
-0.04145532,
-0.26663538,
-0.10941345
],
[
-0.13408148,
0.24868838,
-0.41992838
],
[
0.86094022,
-0.68874116,
-0.78725483
],
[
-0.05898126,
0.15781913,
-0.11721252
],
[
0.29029904,
0.06226633,
-0.55224176
],
[
-0.22218389,
0.12631247,
-0.03838099
],
[
0.77260945,
-0.35696595,
0.73280023
],
[
0.1284319,
-1.20981328,
0.1243162
],
[
0.26701645,
-0.24578772,
0.12909663
],
[
0.19890173,
-0.30612048,
0.16196307
],
[
0.95388558,
0.69224513,
0.47815981
],
[
0.29997583,
-0.28970395,
0.78932543
],
[
-0.31567973,
-0.27383026,
0.06793341
],
[
-0.30426412,
0.35947476,
0.25905003
],
[
-0.3700483,
-0.16644279,
0.29857565
],
[
-0.6743317,
-0.28826621,
-0.55859596
],
[
0.69383447,
0.72434624,
-0.74786024
],
[
0.60680078,
-0.19595891,
-0.34170045
],
[
-0.41456094,
0.89173826,
0.21035315
],
[
-0.13032376,
-0.18473064,
-0.32038831
],
[
-0.37934372,
-1.0372484,
-0.11497678
],
[
-0.88883764,
-0.13819577,
-0.64677973
],
[
0.10075761,
-1.36568646,
-1.31325951
],
[
0.44309833,
0.2618616,
-0.44046909
],
[
0.60605676,
0.27091765,
0.67670643
]
] |
[
[
0.04358637982442342,
-0.0019719118847349496,
-0.0028181862981781942
],
[
-0.0019719118847349496,
0.030970192727705546,
0.006233131385360932
],
[
-0.0028181862981781942,
0.006233131385360932,
0.023458868287088666
]
] | true
| null | null | null | null | null | 1.897341
| 0.88314
| null |
CO_9173591813811766921973305
|
9173591813811766921973305386000697461537103665262663865767031515844259881577374183580921828361974054107940590008095835512216909911846198574796907363045167
|
7685106241522569411135064531734167392559288347893489593834377467640092060079170261231491941288235489742638245295285261664176623134949734284912592098146988
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22031697,
1.41118046,
8.45478871
],
[
1.00415296,
10.29937707,
6.43018217
],
[
1.70607519,
5.65614564,
4.14559494
],
[
2.27143351,
7.00102625,
1.11350443
],
[
0.03552177,
5.01222913,
10.19168561
],
[
9.31263185,
8.59770375,
4.65849924
],
[
7.58903222,
0.56952192,
8.21761963
],
[
6.01677613,
2.5361564,
6.13029676
],
[
9.7358001,
2.53345747,
0.06054671
],
[
9.71357073,
0.761314,
5.34248702
],
[
1.3931301,
9.82959859,
9.77176531
],
[
6.06561058,
6.45415391,
4.31440876
],
[
4.50737425,
10.61404267,
6.03617958
],
[
5.96766706,
2.74552231,
10.10061539
],
[
5.23195467,
6.5112877,
9.65438368
],
[
10.88567001,
5.97361519,
7.16502637
],
[
7.2207621,
4.90157805,
1.15429489
],
[
3.97662465,
1.00707995,
3.12031837
],
[
8.49498063,
7.94785508,
8.36624566
],
[
10.13486564,
5.94887757,
2.01875608
],
[
2.36165537,
2.05885793,
6.01217475
],
[
4.24168925,
9.65480288,
0.24353255
],
[
0.71529643,
2.67829344,
3.16807197
],
[
9.25610419,
10.44873466,
10.96256934
],
[
2.90286973,
7.54489059,
6.80137101
],
[
2.48268556,
1.18804438,
0.03043446
],
[
2.93569665,
4.12919485,
8.60615616
],
[
3.5366353,
4.1385841,
0.52771724
],
[
7.20942473,
8.14731681,
0.54334341
],
[
7.4955206,
11.10399613,
2.25610326
],
[
3.53068536,
8.51075975,
3.77233211
],
[
8.7335147,
3.92456752,
4.72142527
],
[
0.9949119,
5.23912333,
8.39671354
],
[
7.8034467,
7.39137336,
4.6694761
],
[
6.05422506,
0.42506833,
6.78524294
],
[
10.62227744,
10.0933945,
5.38763404
],
[
3.74052417,
8.40361845,
1.74623573
],
[
0.07501942,
4.80933182,
3.19723412
],
[
10.36997298,
2.30759052,
4.28533997
],
[
3.58659817,
6.2727244,
8.19471716
],
[
9.65654015,
7.75469541,
6.63955703
],
[
8.03227145,
9.8978137,
8.04305413
],
[
1.19119773,
6.39761345,
6.0344721
],
[
8.35284496,
8.74255705,
10.33078395
],
[
9.37053435,
1.08746097,
7.23980073
],
[
1.75823951,
8.78440229,
8.02118571
],
[
3.63572004,
6.05627038,
11.17303547
],
[
2.79703461,
0.06634732,
6.64663879
],
[
9.9219171,
4.63797927,
0.35413956
],
[
1.70768818,
3.71988298,
4.87435654
],
[
1.92823523,
3.92696961,
10.57566483
],
[
3.94355086,
2.18192416,
10.44670316
],
[
8.74791468,
0.72447733,
0.98013658
],
[
5.48824102,
3.84278221,
0.70536415
],
[
8.62369725,
9.54470728,
1.41251089
],
[
11.04773551,
9.8392857,
10.74503913
],
[
2.62065185,
5.13247702,
2.14289941
],
[
2.36456015,
8.46877312,
11.01369836
],
[
6.80542155,
4.35551045,
5.11008847
],
[
10.18186742,
7.46338489,
3.32630717
],
[
8.50022678,
10.73179704,
4.01633371
],
[
0.94759664,
0.78664507,
10.13936155
],
[
3.15831156,
10.87153787,
10.23358988
],
[
10.01125831,
6.389557,
9.05623493
],
[
9.80942043,
4.64326723,
6.23755419
],
[
8.29511194,
6.75011634,
1.46634348
],
[
6.12784448,
9.86767631,
1.15188736
],
[
6.09494369,
5.61999418,
2.61082902
],
[
5.47483045,
8.19894785,
3.81556681
],
[
2.23486931,
9.05586831,
5.32165028
],
[
9.49372068,
0.89262158,
9.78563721
],
[
6.66815712,
6.19357118,
11.04749815
],
[
4.49833734,
8.81958598,
6.80871074
],
[
0.11314483,
10.72589774,
8.25272243
],
[
4.81217803,
4.40844789,
9.50118413
],
[
1.91401268,
1.25050533,
4.05752898
],
[
1.61330056,
2.55002445,
7.93794059
],
[
0.33068921,
6.45427774,
0.42808709
],
[
3.43934086,
0.03902679,
1.39274229
],
[
5.9141611,
1.02738149,
2.6273321
],
[
4.40138947,
1.81623661,
5.01293315
],
[
6.73001976,
6.94034166,
8.31658858
],
[
6.45509143,
0.81150573,
9.78601449
],
[
3.71273947,
6.65896671,
4.91642848
],
[
0.41776383,
0.97599506,
6.22648137
],
[
1.83603885,
7.43220563,
3.08120219
],
[
8.76779283,
4.57972816,
2.84018989
],
[
10.65518298,
3.11745029,
9.72193885
],
[
2.66331928,
2.48582385,
1.77619299
],
[
7.75664466,
3.10582221,
11.13925403
],
[
11.1907371,
2.27725837,
1.44351613
],
[
4.18448442,
10.57525334,
4.07986711
],
[
8.01254478,
2.12850691,
5.41886666
],
[
5.40950698,
8.38366202,
10.64593716
],
[
6.54292695,
2.66358099,
8.06046515
],
[
3.80955309,
3.30312022,
6.9375956
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2244"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236864515119742395475716
|
12368645151197423954757166778463843330410367444641302330956710344886799369529035382823223042731963378711819855184879872621222754370244076811578994032084137
| 2025-04-16T21:37:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.420484
|
[
[
-0.54858967,
-0.70963146,
0.72315692
],
[
0.0080002,
-0.95423556,
1.4303858
],
[
-0.29050467,
0.82370839,
-0.21435696
],
[
0.23903467,
-0.66928718,
0.96109896
],
[
-0.42672126,
-0.17145314,
0.6859424
],
[
0.8205424,
0.14216382,
-1.05918581
],
[
0.83104769,
0.25158763,
-0.16848487
],
[
0.09944164,
0.28060854,
0.61044311
],
[
-0.4314485,
-0.20111336,
0.32517839
],
[
-0.92545649,
-0.65272664,
0.93489944
],
[
-0.53297119,
1.59651208,
-0.61438317
],
[
0.32242192,
0.64300612,
-0.01111809
],
[
-0.54394576,
-0.22223762,
-0.26605044
],
[
-0.35000035,
-0.0177696,
-0.11111125
],
[
-0.74601539,
0.70191916,
0.76871815
],
[
1.26197864,
0.45574643,
0.30810564
],
[
0.23941662,
0.00036364,
0.77282683
],
[
0.16374184,
-0.49254573,
-1.54571259
],
[
-0.84573945,
-0.76749368,
0.272452
],
[
-0.42562146,
1.07548036,
-0.70361757
],
[
0.37037018,
0.0660855,
-0.69432391
],
[
-0.08067929,
0.44384126,
-0.33472746
],
[
0.45466593,
-1.63086412,
-0.81963643
],
[
-0.78255316,
0.58291696,
-0.26098058
],
[
-0.36906849,
-0.46307362,
-1.01721792
],
[
0.25255496,
0.09514561,
-0.48458626
],
[
-0.03851581,
-0.4584947,
0.91934347
],
[
0.93623336,
0.28516583,
-1.10611243
],
[
0.61561772,
-0.82211788,
0.97371076
],
[
0.3479641,
0.25110889,
-0.19853395
],
[
-0.41295037,
0.93721097,
0.97404594
],
[
0.087011,
-0.3031014,
1.78459567
],
[
0.70766096,
-0.40328645,
-0.22517294
],
[
-0.97490261,
-0.26409643,
-0.25146953
],
[
0.09915549,
-0.00859525,
-0.04052252
],
[
-1.01626085,
-0.51256516,
-0.64074528
],
[
0.02399192,
0.30865305,
-0.26118437
],
[
-0.64286343,
1.45801633,
0.47290777
],
[
-0.22007311,
0.82911484,
-0.25171854
],
[
0.47984355,
0.19275735,
-0.21572402
],
[
0.03029983,
0.02146439,
0.63057549
],
[
0.23237059,
-0.40727284,
0.01429868
],
[
-0.39061083,
-0.2498556,
-0.0681052
],
[
0.08585855,
0.0579467,
-1.34732113
],
[
-0.40595873,
0.24636593,
0.16565041
],
[
0.02348027,
-0.75732373,
0.31592451
],
[
0.23084408,
0.26529524,
0.00285137
],
[
0.22690865,
1.45040649,
0.47529564
],
[
0.69013674,
-0.32570558,
-0.40540127
],
[
-0.38674798,
-0.2851725,
0.50579986
],
[
0.63291362,
0.50636342,
-0.3991044
],
[
0.05605049,
-0.7519243,
0.9272167
],
[
0.10283591,
0.42578983,
-0.48790096
],
[
-0.31591034,
0.01758505,
-0.67111651
],
[
-0.01686863,
0.05997418,
0.14701814
],
[
1.07517806,
-0.49874685,
0.38670714
],
[
-0.12344125,
-0.34233121,
0.06055253
],
[
-0.04952367,
-0.08149569,
-0.95919354
],
[
0.44480064,
-0.47010852,
-0.32873182
],
[
-0.62762425,
-0.97068646,
0.14465444
],
[
-0.13487067,
0.11489158,
0.61540916
],
[
-0.78737764,
0.65466731,
-0.10245906
],
[
0.29401946,
-0.52868448,
0.48789081
],
[
-0.47581359,
0.70195708,
0.4146978
],
[
-0.71935409,
-0.80099792,
-1.05552219
],
[
0.07386625,
0.20102325,
0.33113859
],
[
-0.08428092,
0.17822686,
0.05962611
],
[
0.2377583,
-1.03686058,
-0.24624204
],
[
0.11909596,
0.55558217,
-0.05009682
],
[
0.29208714,
-0.13417379,
-0.48521232
],
[
-0.85473523,
0.08889217,
-0.37244731
],
[
-0.76562203,
-0.48811708,
-0.9168507
],
[
-0.26667527,
0.15815149,
-0.18766716
],
[
-0.20531694,
-0.19211314,
-1.40206884
],
[
0.58670996,
0.55423155,
-0.31833442
],
[
-0.49865377,
0.05209019,
0.11545646
],
[
-0.10343767,
0.59627822,
0.17722056
],
[
0.01878075,
-0.52497335,
0.07425955
],
[
-0.55910855,
0.76475093,
-0.08747372
],
[
-0.03690368,
0.01228171,
0.33935774
],
[
0.46854096,
0.07030987,
0.30390441
],
[
1.57500386,
0.68978274,
-0.35691144
],
[
0.1123635,
0.61944996,
-0.18364522
],
[
0.35494296,
0.01995185,
0.51359078
],
[
1.17011565,
0.24456319,
-0.09166728
],
[
0.64016432,
0.21641754,
0.62510679
],
[
-0.0747825,
0.14522582,
0.02372992
],
[
0.05972025,
0.4332962,
1.48460634
],
[
-0.52029814,
-0.86955288,
0.94687293
],
[
0.35717395,
-0.03337914,
-0.26071559
],
[
-0.04905101,
0.08814213,
-0.36475574
],
[
0.06931561,
-1.0549907,
0.73425877
],
[
-0.47720555,
0.47959418,
-0.71456238
],
[
0.32168409,
-0.97438186,
-0.2567469
],
[
0.33755468,
-0.227689,
0.57285104
],
[
0.35879137,
-0.44707435,
-0.89844408
]
] |
[
[
0.05487155592502827,
-0.0030644991234164936,
-0.00023644080501614574
],
[
-0.0030644991234164936,
0.03572094967371528,
0.008024097295578264
],
[
-0.00023644080501614574,
0.008024097295578264,
0.03830581617734214
]
] | true
| null | null | null | null | null | 1.881022
| 0.921612
| null |
CO_1006539332064928388767985
|
1006539332064928388767985299639086521882302694104199772561876869981076878758734918733104960091087420987502306901859588842915303826029616097689490839659801
|
1667057181236016151028191210613233675195137065639670562686284883278247396156919986561396861272837734016696708445867542973491911133355956795569222848305007
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.05589321,
1.48967918,
8.32838831
],
[
1.18606092,
10.42032989,
6.27791039
],
[
2.12001394,
5.6489575,
4.03917805
],
[
2.13635263,
7.1842371,
0.78258546
],
[
11.14296299,
5.03248795,
10.11689686
],
[
9.17629996,
8.53177052,
4.76843271
],
[
7.64464627,
0.37383508,
8.41343959
],
[
5.99149945,
2.57130452,
6.36351603
],
[
9.69606737,
2.31833264,
11.2891219
],
[
9.79066085,
0.68974591,
5.33126102
],
[
1.43570712,
9.79035201,
9.69632704
],
[
5.88307995,
6.31956621,
4.46745854
],
[
4.69952094,
10.56307521,
5.95841331
],
[
5.77299229,
2.43795162,
10.4168456
],
[
5.11879432,
6.35492211,
9.69298788
],
[
10.80280228,
6.09949387,
6.94375061
],
[
7.23858813,
4.78278759,
1.16581773
],
[
4.10894565,
1.23511289,
3.16213257
],
[
8.33957499,
7.88516901,
8.43967611
],
[
10.21756287,
5.86145615,
2.09118205
],
[
2.56422208,
2.19563824,
5.99376355
],
[
4.65938012,
10.18871806,
0.10259872
],
[
0.77072116,
2.70844137,
3.1355301
],
[
9.40877284,
10.26735375,
0.04023781
],
[
3.00583382,
7.64601239,
6.7394157
],
[
2.27998301,
1.25252267,
0.20665022
],
[
2.76119981,
4.30817978,
8.56722114
],
[
3.44822583,
4.22167469,
0.6166379
],
[
7.11633525,
8.10022316,
0.520023
],
[
7.46660169,
10.97821545,
2.46010486
],
[
3.37652325,
8.76519983,
3.25043656
],
[
8.60781141,
3.81968023,
4.66470784
],
[
0.78049255,
5.22952958,
8.30305022
],
[
7.5525914,
7.46202149,
4.87815409
],
[
6.11831678,
0.41150119,
6.7617169
],
[
10.77103728,
10.16417021,
5.36916267
],
[
3.37458443,
8.78498633,
1.25290821
],
[
0.39966737,
4.60686153,
2.88255176
],
[
10.35442419,
2.18271587,
4.12834638
],
[
3.44141734,
6.26044215,
8.23336181
],
[
9.58138761,
7.78673504,
6.65505903
],
[
7.74427018,
9.78135011,
8.11405235
],
[
1.24015261,
6.58574019,
5.91339772
],
[
8.44763603,
8.60658714,
10.45002985
],
[
9.3331542,
0.78745932,
7.34939873
],
[
1.94259,
9.03376469,
7.72533477
],
[
3.56253511,
6.17880877,
11.14554137
],
[
2.98706755,
0.09186657,
6.45348184
],
[
9.80247723,
4.32459539,
0.33319734
],
[
2.04232879,
3.74119431,
4.71446949
],
[
1.65867394,
4.17013067,
10.54461042
],
[
3.63726018,
2.34166596,
10.55733566
],
[
8.88665036,
0.51939818,
1.34441757
],
[
5.40750595,
3.70012118,
0.91783889
],
[
8.52302354,
9.27838386,
1.58019244
],
[
11.21431673,
10.06787276,
10.98084232
],
[
2.96870076,
5.37993232,
2.18729958
],
[
1.65374184,
8.05351878,
10.47613461
],
[
6.66741232,
4.39265178,
5.41830562
],
[
10.21057333,
7.46932396,
3.47006037
],
[
8.4920158,
10.53540051,
4.17514128
],
[
1.01976599,
1.02760921,
10.05046071
],
[
3.00307145,
10.82250086,
10.34560696
],
[
9.8713813,
6.26851525,
8.81081487
],
[
9.83751602,
4.78289239,
5.93543268
],
[
8.47223271,
6.51695679,
1.22529968
],
[
6.12747865,
9.73272447,
1.47179662
],
[
6.27565661,
5.6715646,
2.7395598
],
[
5.00095815,
7.86558521,
3.56337406
],
[
2.41718342,
9.11448752,
5.17738815
],
[
9.09356172,
0.54268573,
10.04896691
],
[
6.47108479,
6.19330878,
11.26087733
],
[
4.71878378,
8.74333233,
6.69253911
],
[
0.37156702,
10.79727176,
8.23325679
],
[
4.61690835,
4.3502856,
9.7128547
],
[
2.16685597,
1.31900028,
4.00853388
],
[
1.65734453,
2.61710287,
7.78342693
],
[
0.14683053,
6.34686148,
0.51631325
],
[
3.63028129,
0.13222232,
1.45114726
],
[
6.10161147,
1.08639746,
2.6750209
],
[
4.52313932,
1.98066001,
5.06527386
],
[
6.62909952,
6.83723685,
8.48704644
],
[
5.88577423,
0.37937988,
10.47256761
],
[
3.7612986,
6.21682678,
5.05482666
],
[
0.33103929,
1.09649345,
6.20045943
],
[
1.77780553,
7.47365377,
2.86905487
],
[
8.74893592,
4.37322613,
2.78076152
],
[
10.39121373,
2.98099695,
9.38760119
],
[
2.75682218,
2.67985522,
1.75474842
],
[
7.61765463,
2.92230976,
11.30203045
],
[
0.135606,
1.99235596,
1.3007929
],
[
4.33561417,
10.71236527,
3.9485268
],
[
8.00877691,
2.08371247,
5.53076048
],
[
5.4071783,
8.535524,
10.57955291
],
[
6.48269078,
2.34645553,
8.39296992
],
[
3.96330847,
3.36785524,
7.18054027
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_814"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236969278817310070325647
|
12369692788173100703256475612110661354361151220856121018144605596629201375529161864362582160549825714221174413601728047046685087078379256697137099300110024
| 2025-04-16T21:38:17
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.931047
|
[
[
-0.10707408,
0.07642302,
0.27707282
],
[
0.91913222,
-0.07183213,
0.73519594
],
[
0.14095588,
1.48509326,
0.60366029
],
[
-0.79571349,
-0.05245148,
0.69565256
],
[
1.19959833,
0.70015572,
0.7593659
],
[
-0.68224148,
-0.9555345,
-0.31510032
],
[
0.80692236,
-0.72046872,
1.10125344
],
[
-0.07712753,
0.16024612,
0.0167667
],
[
0.92524609,
-1.12325103,
0.01849571
],
[
0.37810459,
0.15796659,
0.36839338
],
[
0.07352439,
0.54274978,
2.18685547
],
[
1.22255634,
0.52306189,
-0.77148203
],
[
0.50453169,
-0.96976236,
-0.7796449
],
[
-0.85942161,
0.96408819,
0.6200154
],
[
-0.47430172,
-0.436542,
-0.80907049
],
[
0.35353382,
-1.10182297,
-0.97976543
],
[
-0.21931058,
-0.26428662,
0.95935176
],
[
0.07928598,
0.14888803,
-0.63706227
],
[
0.64844424,
0.76502485,
-0.15678585
],
[
-0.51782873,
-0.86838743,
-1.42874511
],
[
0.06140702,
0.23967372,
-0.33157252
],
[
-0.29378223,
0.91444322,
-1.12412472
],
[
0.14923941,
0.17221358,
3.16667787
],
[
0.67051505,
0.14953033,
-1.46879836
],
[
0.84725342,
-0.42832208,
-0.71448892
],
[
0.10799182,
0.62418783,
-0.65410849
],
[
-1.19653907,
0.75371834,
-1.89696818
],
[
0.08014921,
-0.50234555,
-0.52659641
],
[
0.96612182,
-0.8565412,
0.20949387
],
[
-0.6652006,
0.52876093,
-0.32702079
],
[
-0.80526514,
-0.24115966,
-0.77531035
],
[
0.97749603,
0.37294271,
0.20939172
],
[
0.19642897,
0.43384779,
0.26185322
],
[
-0.20305641,
0.26364702,
0.24727856
],
[
0.18889187,
0.18060913,
-0.33928153
],
[
-0.93397339,
-0.00208149,
-0.18435201
],
[
0.27706149,
0.27352929,
0.7841527
],
[
1.09032366,
0.20625539,
-0.34295138
],
[
0.7835573,
-0.10686629,
-0.76279559
],
[
0.50196029,
0.04058207,
0.59660342
],
[
-0.3128164,
0.88512739,
0.02549494
],
[
0.44783623,
0.31226115,
0.10400154
],
[
-1.05506336,
-0.22595969,
0.01143843
],
[
-0.50395962,
-0.13666944,
1.43339114
],
[
0.31687899,
-0.33789672,
-0.15266762
],
[
-0.43902458,
-0.13024141,
-0.26536476
],
[
-0.27128377,
0.06264256,
0.48169698
],
[
0.29947606,
0.24048782,
0.44488701
],
[
-0.72000344,
-1.25789703,
-0.33328668
],
[
0.22304859,
-1.14801006,
1.21233233
],
[
-0.75041619,
-1.12938063,
1.20999431
],
[
0.04292951,
-0.02569836,
0.22437885
],
[
-0.76941205,
0.71767086,
0.16385984
],
[
0.98471672,
0.16328329,
0.25687266
],
[
-0.77873237,
-0.99217698,
-0.13905667
],
[
0.2310972,
0.42603828,
-0.37773415
],
[
-0.11576956,
0.1249097,
-0.06305079
],
[
0.1999694,
0.22652676,
-0.09615882
],
[
-0.72081891,
-0.54725244,
0.42179493
],
[
-0.06487617,
1.03201152,
0.81497624
],
[
-0.27854793,
0.23298748,
0.53730202
],
[
-0.00641511,
0.78175324,
0.05564071
],
[
0.15761333,
-0.76458794,
0.52571259
],
[
-0.97040547,
0.76240396,
-0.70341679
],
[
0.00516104,
-0.06279396,
-0.18543239
],
[
-0.473984,
1.57830933,
-0.99205519
],
[
-0.17521773,
-0.6753376,
-0.55699088
],
[
-0.34166656,
-0.10760917,
0.14111646
],
[
0.33158455,
-0.16842798,
0.67070512
],
[
-0.41726453,
0.68726835,
0.73624028
],
[
0.45309942,
-0.01093354,
-0.07380515
],
[
1.23325254,
0.27423716,
0.68416962
],
[
0.0392572,
0.84221529,
-0.40902102
],
[
-0.25344421,
-0.37157376,
-0.46808252
],
[
0.98771462,
-1.25179242,
-0.4771312
],
[
-0.13162498,
-0.4153505,
0.22462256
],
[
-0.43670768,
0.08881165,
0.35277751
],
[
0.61625816,
-0.32000771,
0.13130172
],
[
0.40665838,
-0.84038226,
-0.53817702
],
[
1.29045903,
-0.53276635,
-0.26303824
],
[
0.33120415,
-0.04496564,
0.60927095
],
[
-1.13908963,
-1.14049897,
0.38430553
],
[
-0.21923385,
0.04731864,
-0.59145131
],
[
0.0929584,
-0.24840044,
-0.12920331
],
[
-0.67694803,
-0.124751,
-0.0405203
],
[
-0.31935012,
0.7372787,
-0.9112327
],
[
-0.20529014,
-0.46293365,
-0.15237147
],
[
0.2664573,
0.26365776,
-0.0109348
],
[
0.34211889,
0.72947466,
-0.35231268
],
[
-0.63206972,
0.36654327,
0.01499204
],
[
-0.98327517,
-0.12392211,
-2.42434793
],
[
-0.07265799,
-0.16929476,
0.58324129
],
[
-1.07519799,
-0.23455479,
-0.51162001
],
[
-0.89856503,
0.46418151,
0.57946225
],
[
-0.29620401,
0.2142154,
0.01672252
],
[
0.81427334,
-0.22347086,
-0.3604292
]
] |
[
[
0.024094415021937137,
-0.004096837349132289,
0.001183254439859069
],
[
-0.004096837349132289,
0.014981093394069828,
0.0069986824201697904
],
[
0.001183254439859069,
0.0069986824201697904,
0.02546615649629632
]
] | true
| null | null | null | null | null | 3.174867
| 1.022228
| null |
CO_7850453234338629819152287
|
7850453234338629819152287420218831130242444511209640238348127706996333398852482758540579340607569028210115599559831389966215942084835864589949693325565883
|
3348036603059966745259538868437910256924035564189841605018314970240320924150781505828389817578450281234721336734092150081268399200080797805482740911520582
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.17576938,
1.60220915,
8.90129357
],
[
1.03900357,
10.43268657,
6.25265071
],
[
1.89825089,
5.58338897,
4.06396246
],
[
2.24423205,
6.97277137,
0.90992882
],
[
10.79568064,
5.29473172,
10.31005325
],
[
9.15416689,
8.6388179,
4.9721317
],
[
7.49056415,
0.2143295,
7.76782058
],
[
5.81487005,
2.51078206,
6.11247017
],
[
9.6444224,
2.57059484,
0.27056826
],
[
9.68761507,
0.71205538,
5.31264362
],
[
1.39866289,
9.91561991,
9.58626668
],
[
5.9000012,
6.35838578,
4.6093103
],
[
4.44138063,
10.19448389,
6.00798916
],
[
6.25113685,
2.83596975,
9.88181321
],
[
5.23419452,
6.61456585,
9.50540382
],
[
10.92640519,
5.95696777,
7.22275689
],
[
7.28017313,
5.06576319,
1.17292045
],
[
3.9058264,
0.95549685,
3.04040289
],
[
8.35735355,
7.88487377,
8.16235464
],
[
10.11144066,
6.16706161,
2.33990773
],
[
2.42281568,
2.11923945,
5.86691234
],
[
4.20148962,
9.47731243,
0.3139618
],
[
0.47679578,
2.81487446,
3.26063747
],
[
9.23702284,
10.6246179,
10.92084453
],
[
2.68368154,
7.55171245,
6.97260437
],
[
3.15504288,
1.08897811,
11.08517593
],
[
3.11915063,
4.15054573,
8.66352833
],
[
3.68629799,
4.13768363,
0.77370525
],
[
7.2425307,
8.28695455,
0.32159362
],
[
7.5077036,
11.04608411,
2.33461977
],
[
3.54031446,
8.42504218,
3.70953275
],
[
8.55626682,
3.90630168,
4.88434274
],
[
0.85830708,
5.21254568,
8.72989774
],
[
7.66318753,
7.27644605,
4.91950219
],
[
5.73657209,
0.27834385,
6.60873544
],
[
10.64885011,
10.08495874,
5.41626347
],
[
3.85726319,
8.04805488,
1.66214293
],
[
11.28459507,
4.87940838,
3.40450736
],
[
10.01313687,
2.43339057,
4.28805872
],
[
3.50956005,
6.12970468,
8.13840782
],
[
9.86103549,
7.56186294,
6.66756447
],
[
7.90434575,
9.56480375,
7.10943895
],
[
1.30822645,
6.30090836,
6.04626276
],
[
8.41299026,
8.71995244,
9.96135232
],
[
9.31590972,
0.87678502,
7.25604901
],
[
1.44656661,
8.7593488,
7.9142982
],
[
3.48512788,
5.94169667,
10.99292574
],
[
2.85858285,
0.08706001,
6.26329663
],
[
9.62634225,
4.81211606,
0.62108645
],
[
1.86746544,
3.7499959,
4.71220177
],
[
2.90772387,
3.29860517,
10.38460271
],
[
4.9651971,
1.50920815,
10.3317925
],
[
8.86242845,
0.75739058,
1.19348404
],
[
5.58052191,
3.90074283,
0.72729737
],
[
8.61402906,
9.62261007,
1.20693222
],
[
10.99307937,
9.73351119,
10.53021611
],
[
2.63232446,
5.05798443,
2.17482937
],
[
2.28601543,
8.53114026,
10.98997893
],
[
6.59361547,
4.44176312,
5.36016882
],
[
10.11211488,
7.63217866,
3.58536189
],
[
8.54120883,
10.59733067,
4.04472817
],
[
1.3138876,
0.73554687,
10.26429172
],
[
3.36470211,
10.64073407,
10.02925429
],
[
9.76877227,
6.24605668,
8.97471258
],
[
9.77074644,
4.67125688,
6.29003517
],
[
8.29530602,
6.82080787,
1.47881912
],
[
6.11497706,
9.77942873,
1.33003674
],
[
6.09981891,
5.85010722,
2.75500957
],
[
5.27750071,
8.48028496,
4.62275145
],
[
2.39428425,
8.91045204,
5.35461281
],
[
9.94695609,
1.09261172,
10.2110077
],
[
6.51055344,
6.21454331,
10.99398041
],
[
4.28411796,
8.70860442,
7.32732582
],
[
0.57075107,
11.11769107,
8.08935426
],
[
5.08067231,
4.50861574,
9.38407951
],
[
1.98024909,
1.51159178,
3.68869759
],
[
1.64508561,
2.61639285,
7.79397621
],
[
0.21368599,
6.48474665,
0.59060667
],
[
3.4357589,
11.11801124,
1.31086839
],
[
5.90492661,
0.89865649,
2.75317055
],
[
4.33061297,
2.04375031,
4.79333019
],
[
6.67937463,
7.02681808,
8.14921044
],
[
7.66810512,
11.24889463,
9.6864462
],
[
3.72967522,
6.47477936,
4.7915459
],
[
0.48051776,
1.04117295,
5.74678817
],
[
1.81528266,
7.32566253,
3.03966295
],
[
8.61672663,
4.7783395,
3.07914236
],
[
10.76240563,
3.32239881,
9.99652593
],
[
3.28182044,
2.24844732,
1.49031329
],
[
7.82537312,
3.20068193,
11.07668783
],
[
11.25899867,
2.45014029,
1.55233398
],
[
3.88257816,
10.4510963,
3.88980211
],
[
7.84310443,
2.07418545,
5.49211595
],
[
5.53201727,
8.43389158,
10.41186059
],
[
6.74293216,
2.24552067,
8.0188499
],
[
3.98864678,
3.16238205,
7.08854624
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5608"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1236936320017921655566189
|
12369363200179216555661895623725614326440966502332831451455093518705881499609059361490276024747227589422845418955645224748571426861444348052045658930690158
| 2025-04-16T15:41:55
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.833368
|
[
[
0.4963088,
-0.01217155,
0.45874545
],
[
0.34666643,
-0.25498885,
-0.36692983
],
[
-0.65650062,
0.38425074,
-0.20970612
],
[
0.57606227,
-0.28389097,
-0.1415928
],
[
0.08631991,
0.41028804,
0.73265513
],
[
-0.08265622,
-0.40239342,
-1.51977492
],
[
-0.41759849,
-0.17252947,
-0.30103163
],
[
0.71560565,
0.30392969,
-0.35509796
],
[
-0.35383412,
0.19226073,
0.39876971
],
[
-0.37460669,
0.65929035,
0.84850593
],
[
0.61459429,
-0.99022523,
-0.07382026
],
[
0.08458195,
-0.04820352,
-1.04983376
],
[
-0.24265244,
-0.32643754,
-0.28153935
],
[
0.73346985,
0.04000305,
-0.40463455
],
[
-0.46085048,
0.33909772,
0.13346428
],
[
0.85694552,
-1.20008962,
0.34972821
],
[
-0.58556841,
-0.46994657,
-0.10160957
],
[
-1.10599606,
-1.49127621,
-0.98059337
],
[
1.51534443,
0.75090361,
0.07783349
],
[
0.28795175,
-0.00756271,
-0.32928379
],
[
-1.12349373,
-0.63374872,
1.17838526
],
[
-0.2861181,
0.12273198,
0.13844355
],
[
-1.23141378,
-0.22160004,
-0.83461685
],
[
0.30621663,
0.06012302,
-0.50891283
],
[
-0.32733909,
0.54775248,
-1.01343079
],
[
0.44330275,
-1.68962847,
-0.62473984
],
[
-0.08092758,
-0.11533608,
1.07157828
],
[
1.19593212,
0.50223643,
0.3667971
],
[
0.38082134,
-0.13572044,
-0.95850764
],
[
0.37632978,
0.0433254,
0.09979843
],
[
0.05908897,
-0.42196438,
-0.87377614
],
[
-0.55432086,
0.89867653,
-2.46584114
],
[
-0.53587074,
0.66655748,
0.09745276
],
[
1.17548465,
1.24416864,
0.29585086
],
[
-0.06508606,
-0.15618182,
-0.05589892
],
[
0.68338768,
-0.59447095,
-0.18855837
],
[
-0.87759013,
0.78283503,
-0.12230647
],
[
0.40476312,
0.51311216,
0.42709971
],
[
-0.74532823,
-0.33782057,
-0.3785272
],
[
0.46161628,
-0.31419589,
0.4771669
],
[
-0.52396959,
0.42540755,
0.64364906
],
[
-0.05239232,
-0.83466436,
-0.15556465
],
[
-0.15358998,
-0.16549112,
0.40945747
],
[
-0.83572977,
0.29748094,
0.07636512
],
[
-0.03035984,
0.42969104,
0.07099776
],
[
-0.12190599,
0.42972787,
0.35523103
],
[
-1.03793867,
0.64252737,
0.98482897
],
[
-0.23508633,
0.62277259,
0.22440949
],
[
1.54378449,
0.79153406,
-1.18830932
],
[
0.10064495,
1.0171954,
-0.23684171
],
[
-0.32407297,
-0.2282536,
0.30008743
],
[
-0.07142722,
0.00887409,
0.78156347
],
[
-0.02104342,
-0.03116346,
0.2067568
],
[
0.03864514,
-0.18101259,
-0.13854946
],
[
0.17053431,
-0.59506011,
0.56310774
],
[
-0.37290969,
-0.3542796,
0.41544824
],
[
-0.67070096,
-0.52749566,
0.0950399
],
[
-0.66800879,
-0.83366209,
0.46944338
],
[
-0.31983534,
-0.32510958,
0.67470344
],
[
-0.72125295,
0.20808561,
0.15500638
],
[
-0.20989619,
0.18273388,
-0.57723351
],
[
-0.23294403,
0.55530372,
0.23596577
],
[
0.68080699,
1.6074004,
0.36613341
],
[
-0.09669883,
0.2350063,
-0.43561205
],
[
-0.07856683,
-0.23783405,
0.70410289
],
[
-0.27779196,
-0.25712067,
0.55233359
],
[
-0.34295885,
0.67327124,
0.45777498
],
[
-0.37096324,
-0.05957091,
-0.04639329
],
[
0.34683917,
0.03684674,
0.57855316
],
[
0.44797386,
0.55249294,
-0.32011738
],
[
-0.29461824,
0.27453597,
-0.58448364
],
[
0.53239245,
0.70153308,
-0.0468931
],
[
-0.12150663,
0.38537703,
-0.18686165
],
[
0.25332648,
-0.60939701,
-0.44384752
],
[
0.65481916,
-0.75187173,
-0.53713816
],
[
0.37433728,
-0.78649313,
-0.36261858
],
[
0.79479213,
-0.51511867,
-0.7174747
],
[
-0.51445494,
-1.11633501,
0.21788477
],
[
-0.22825638,
0.69451966,
-0.16441698
],
[
0.69345699,
0.42544254,
0.17259478
],
[
1.47142043,
0.09055665,
0.09577419
],
[
-1.02489131,
-0.1719042,
0.13752623
],
[
-0.09118358,
0.39227174,
0.33896356
],
[
0.49595241,
0.07641898,
0.29207728
],
[
0.43427494,
-0.97221671,
0.8321098
],
[
-0.37536984,
0.32322084,
-0.61192008
],
[
0.53251902,
-0.15637904,
1.85163364
],
[
-0.48247276,
0.40782603,
0.86318667
],
[
-0.53228509,
0.73868306,
-0.05629025
],
[
-0.98590759,
-0.48660565,
-0.29722489
],
[
0.82258103,
0.47771644,
0.42941617
],
[
0.38859104,
-0.61797062,
0.09812233
],
[
0.03152671,
-0.34888225,
-0.09983711
],
[
0.41369235,
-0.65095462,
-0.51976101
],
[
-0.88221407,
-0.03490885,
-0.05580251
],
[
0.37070391,
-0.05639246,
0.08943618
]
] |
[
[
0.043478186197235515,
-0.0010267969452572355,
-0.0018467271657744066
],
[
-0.0010267969452572355,
0.029427736160859603,
0.007584463312123747
],
[
-0.0018467271657744066,
0.007584463312123747,
0.04005068355569903
]
] | true
| null | null | null | null | null | 2.682399
| 0.928307
| null |
CO_4336306845159391863203922
|
4336306845159391863203922441047135497038114867429510810489236794285670996978459919649205094546151630919347926867610069401193627455578843860778880700338977
|
4649189652427618435141815659987587993682141833776733335301741778525364091922667618111135033548889217417154850400886512635595447232336158724686967052295098
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.22285717,
1.5128591,
8.25771434
],
[
0.92784005,
10.3006453,
6.44382227
],
[
2.11613855,
5.59366215,
3.9611128
],
[
2.31612088,
7.12180765,
0.98963482
],
[
11.19974239,
4.99237035,
10.08144534
],
[
9.17002282,
8.47931957,
4.85892467
],
[
7.69411086,
0.5711527,
8.42677968
],
[
5.87640096,
2.65391236,
6.43414434
],
[
9.72519938,
2.30494315,
0.0080944
],
[
9.67343489,
0.71393575,
5.26351586
],
[
1.35197743,
10.10146465,
9.73619924
],
[
5.94363323,
6.41574889,
4.46895664
],
[
4.52434931,
10.77465095,
6.10253109
],
[
5.98654062,
2.69530442,
10.27239574
],
[
5.23499111,
6.43816791,
9.6149156
],
[
10.88797762,
6.15574214,
6.97273115
],
[
7.40288067,
4.83985216,
1.20562569
],
[
4.00089255,
1.13452709,
3.09590398
],
[
8.33621748,
7.97501451,
8.39071806
],
[
10.26592589,
5.91718779,
2.04855223
],
[
2.42320961,
2.13926466,
5.8636773
],
[
4.20172437,
9.5998439,
0.25031001
],
[
0.76098035,
2.66514459,
3.07239063
],
[
9.39207149,
10.31961822,
11.21419573
],
[
2.77049842,
7.5853866,
6.82665279
],
[
2.55120374,
1.24112763,
0.03894012
],
[
2.79165285,
4.29738124,
8.41526829
],
[
3.57423922,
4.2291497,
0.36341529
],
[
7.19183617,
8.00638819,
0.49798113
],
[
7.40835681,
10.86761298,
2.32893177
],
[
3.49152409,
8.59030612,
3.82668552
],
[
8.68742314,
3.78706246,
4.82300059
],
[
0.96850442,
5.26784239,
8.28484986
],
[
7.60634491,
7.19631157,
5.06483065
],
[
6.02460066,
0.59746467,
6.9042584
],
[
10.42590776,
10.15775009,
5.53200027
],
[
3.85838481,
8.29886134,
1.79375164
],
[
0.39005458,
4.67163393,
2.85291706
],
[
10.40422799,
2.38216185,
4.23555701
],
[
3.5932033,
6.2226513,
8.02558215
],
[
9.74404836,
7.79119005,
6.70461392
],
[
7.90739148,
9.95133201,
8.11146422
],
[
1.25134881,
6.38944393,
5.81962993
],
[
8.58741946,
8.54455988,
10.33522218
],
[
9.39517397,
1.05582501,
7.26268235
],
[
1.58204199,
8.76407515,
7.93848713
],
[
3.70505758,
6.18121483,
11.02445543
],
[
2.75477822,
0.04900201,
6.67019701
],
[
9.91923596,
4.33109538,
0.50402794
],
[
1.94639605,
3.66966565,
4.69759854
],
[
1.94007529,
4.13819006,
10.36726068
],
[
3.96240595,
2.19705885,
10.44656913
],
[
8.70206364,
0.57200831,
1.13654183
],
[
5.52072556,
3.74867862,
0.7638627
],
[
8.55355804,
9.35194267,
1.42153329
],
[
11.28176574,
10.01712555,
11.11349449
],
[
3.07296311,
5.33431535,
2.04517274
],
[
2.44583178,
8.64437096,
10.94457246
],
[
6.69297145,
4.32021946,
5.26584521
],
[
10.17400709,
7.339898,
3.5751713
],
[
8.35790133,
10.44077417,
4.16804671
],
[
1.13361246,
0.88583982,
9.95005143
],
[
3.18274476,
10.76639397,
10.19353085
],
[
10.00162831,
6.20984426,
8.93394727
],
[
9.91428449,
4.87918576,
5.87874617
],
[
8.59300652,
6.61065025,
1.0959664
],
[
6.16571521,
9.64953577,
1.1895298
],
[
6.37333784,
5.81970165,
2.67556709
],
[
5.39830942,
8.23097275,
3.87665065
],
[
1.95519763,
8.91815161,
5.34655965
],
[
9.38539782,
0.66085465,
9.95020121
],
[
6.55110666,
6.01759062,
11.06035436
],
[
4.36815423,
8.87098816,
6.62891122
],
[
0.10138963,
10.80928595,
8.23210865
],
[
4.63119593,
4.42283687,
9.6273192
],
[
1.94437542,
1.32828032,
3.97141295
],
[
1.46861131,
2.77817635,
7.72898288
],
[
0.39247072,
6.50780183,
0.45263857
],
[
3.44425992,
11.21809502,
1.41733943
],
[
5.85581278,
0.74976205,
2.64965607
],
[
4.300734,
1.72640426,
5.07347091
],
[
6.82694622,
6.8716098,
8.32364734
],
[
6.5054207,
0.77104484,
9.9953233
],
[
3.71489446,
6.53876595,
4.8652461
],
[
0.34302584,
1.11069686,
6.08758073
],
[
1.86066284,
7.37923488,
3.05964012
],
[
8.72354594,
4.46310199,
2.77322782
],
[
10.63767758,
3.05911851,
9.52651372
],
[
2.93901179,
2.45313254,
1.71083417
],
[
7.83909116,
3.13761576,
11.23867345
],
[
11.25572658,
1.91609029,
1.30874908
],
[
3.91100741,
10.63269417,
4.1611239
],
[
7.9505693,
2.02071462,
5.34325018
],
[
5.42756209,
8.33564251,
10.52283853
],
[
6.85736731,
2.73029868,
8.22285037
],
[
3.96178555,
3.3057088,
6.98773227
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_2974"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6914481990617559506641545
|
6914481990617559506641545278244613307253261222648548886941660523033186127493205264017394741636462513366110124623926314121927663007047561772548729714292320
| 2025-04-16T16:07:32
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.74866
|
[
[
0.11072338,
0.12599485,
-0.70751437
],
[
-0.53518421,
-0.5481443,
-1.02116788
],
[
0.01122709,
-0.55251913,
-0.1367601
],
[
-1.15489181,
1.27936768,
2.16332096
],
[
0.03757797,
-0.87417865,
0.50193987
],
[
-0.96895626,
-0.57469332,
-0.82947018
],
[
-0.37377878,
-1.14216436,
1.44878187
],
[
0.24391309,
0.15494516,
-1.47805341
],
[
0.24354597,
-0.91181528,
0.04655847
],
[
-1.03908793,
0.6730636,
0.4836644
],
[
-1.12802926,
-0.14441956,
0.96890961
],
[
0.39260005,
-0.3546314,
1.3629324
],
[
0.22896811,
-0.50277135,
-0.58297843
],
[
0.04527466,
0.49391752,
-0.437228
],
[
-0.49748457,
-0.65839986,
0.32628939
],
[
0.01288814,
-0.0823379,
-0.76929649
],
[
1.4738697,
0.19110781,
1.22774436
],
[
-0.37078767,
0.61910351,
-0.54097691
],
[
1.83394229,
0.62878058,
-1.04830665
],
[
-1.14173955,
-0.36086852,
0.04789477
],
[
0.57341523,
-0.63797234,
0.37151449
],
[
-0.1033637,
-0.21349403,
0.57582462
],
[
-0.99477205,
0.78844557,
0.42814794
],
[
-0.49753148,
0.15081234,
-1.40142319
],
[
0.18229918,
0.93259889,
0.50463455
],
[
-0.55036462,
0.39356626,
-0.77424953
],
[
-0.73665779,
-0.50051955,
0.34807575
],
[
-0.00812607,
-1.19093903,
0.67876701
],
[
-0.06293385,
-0.0841232,
1.73746548
],
[
-0.37460651,
0.29919321,
0.48224313
],
[
0.86489712,
-0.52237348,
-0.27691351
],
[
0.27029926,
0.00427168,
-0.05604503
],
[
-0.20204262,
-0.24439177,
-0.69291004
],
[
0.46693316,
0.00010057,
0.4051707
],
[
-0.644328,
0.6342689,
-0.3328242
],
[
0.67892739,
1.17215926,
0.60898896
],
[
-0.03931191,
0.09440721,
-0.68426592
],
[
0.57608862,
-1.03033565,
-0.04566537
],
[
0.37465276,
0.05671588,
0.634806
],
[
-0.08537191,
0.55121283,
-0.37834993
],
[
-0.29314084,
0.01420311,
0.05401276
],
[
0.4009445,
0.34386742,
0.00645266
],
[
-0.46738702,
-0.01227097,
1.17083553
],
[
0.55006871,
-0.29129709,
0.17027408
],
[
0.81075014,
-0.05264311,
-1.08639795
],
[
0.01191193,
-0.16264462,
-0.90397609
],
[
-0.08292213,
1.1040792,
-0.69713647
],
[
0.98785663,
0.59025603,
0.13393787
],
[
0.14126512,
0.64103482,
-0.75993248
],
[
-0.26274249,
-0.58328704,
-0.63361483
],
[
-0.82143806,
-0.1210769,
-0.77278559
],
[
-0.22287972,
-0.89227759,
0.33625963
],
[
0.23051974,
0.50962253,
0.21383361
],
[
0.31909711,
-0.43547607,
-0.10614977
],
[
-0.77190129,
-0.20214614,
0.63693125
],
[
0.86767105,
0.84647186,
-0.11720759
],
[
-0.44019061,
-0.06726426,
0.2769066
],
[
0.55212006,
-0.00152352,
-0.0965718
],
[
-0.0988256,
-0.20491544,
-0.06921661
],
[
0.19794107,
0.38304413,
0.48978601
],
[
-0.07495114,
0.59383275,
-0.93242521
],
[
0.60747973,
0.01602697,
0.66869641
],
[
0.27721177,
-0.33178726,
0.34579532
],
[
-1.03056222,
0.22055713,
-0.08859604
],
[
0.03673394,
0.39602534,
-0.07025445
],
[
0.06227273,
0.22460775,
-1.04798591
],
[
-0.22101821,
-1.28848165,
-1.09520536
],
[
-0.2634397,
-0.70670845,
-1.26451822
],
[
-1.32702679,
0.49860993,
-0.68737047
],
[
-0.08343896,
-0.4050222,
0.29127359
],
[
0.43966271,
1.12324034,
-0.35532662
],
[
0.54445345,
0.96360423,
-0.03590933
],
[
0.08623959,
-0.18400374,
-0.17195979
],
[
-0.21199159,
-0.08515774,
-0.29076935
],
[
0.02921198,
0.01014522,
-0.25558814
],
[
0.18822959,
0.06209774,
0.37444879
],
[
0.19306894,
0.36712037,
0.50167759
],
[
1.37254289,
0.35951837,
0.12125299
],
[
-0.36536846,
-0.40643364,
0.06787143
],
[
1.05414167,
-0.93829822,
-0.21383317
],
[
-0.30662664,
0.05723984,
0.48208855
],
[
-0.35031353,
-0.6639358,
0.52854848
],
[
0.423454,
0.15409338,
-0.3951331
],
[
0.2322473,
0.73152165,
0.29093527
],
[
0.1712038,
-0.3366762,
0.27967753
],
[
0.51636784,
1.16809084,
0.06567019
],
[
-0.68139961,
0.24025444,
0.2207577
],
[
-0.30667823,
0.07933168,
0.36104904
],
[
-0.11558164,
-0.70089118,
0.39711955
],
[
-0.32912436,
0.09762538,
-0.06613767
],
[
0.30773906,
-0.07207223,
-0.20223158
],
[
0.27086316,
-0.54544996,
-0.17770583
],
[
-0.4213437,
-0.03504229,
0.07660681
],
[
0.38660116,
0.05912851,
0.96156079
],
[
0.29991269,
-0.00113849,
0.20485128
],
[
-0.16022577,
-0.21345998,
-0.08155917
]
] |
[
[
0.014892690319052247,
-0.004813820867108237,
0.0069952781200887685
],
[
-0.004813820867108237,
0.01973605859022656,
0.00732285045711235
],
[
0.0069952781200887685,
0.00732285045711235,
0.023759421930019464
]
] | true
| null | null | null | null | null | 2.765956
| 0.943083
| null |
CO_2737174713174269075241036
|
2737174713174269075241036401329822271070974297491334239647835588199583354241479989606026824130795891734365414869840790933620298500661885993270534501500934
|
6632633250492819290106790884332659184559282848674627120762447350418517057390256780758568238499270333647326768213291326306095852612750267621641320833727950
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
0.15528815,
1.62280231,
9.03752406
],
[
1.10130069,
10.40864164,
6.52403945
],
[
1.82736563,
5.71723515,
4.0585185
],
[
2.28288632,
6.95283498,
0.86231423
],
[
10.87149947,
5.36946211,
10.27456411
],
[
9.22565035,
8.55457917,
4.99737008
],
[
7.61818406,
0.22875236,
7.71944351
],
[
5.83756609,
2.66757693,
6.24871437
],
[
9.66208472,
2.54943996,
0.28922271
],
[
9.89157917,
0.50982108,
5.27683318
],
[
1.41001918,
9.94535749,
9.72134303
],
[
5.87779053,
6.59984763,
4.52183597
],
[
4.44889314,
10.20826097,
6.08346289
],
[
6.28146561,
2.88508278,
9.95232969
],
[
5.22389109,
6.53631661,
9.36396831
],
[
10.8631974,
5.83588116,
7.15264907
],
[
7.26145026,
5.05514887,
1.20028471
],
[
4.0796548,
1.00245534,
3.07250846
],
[
8.17942352,
7.8088365,
8.16129193
],
[
10.17761612,
6.12008057,
2.15971609
],
[
2.42693975,
2.16900496,
5.83304934
],
[
4.19234565,
9.55629821,
0.22366177
],
[
0.50226563,
2.76611615,
3.32808591
],
[
9.20606541,
10.52881759,
10.87601588
],
[
2.67649668,
7.45654037,
6.90878433
],
[
3.213594,
1.21839047,
11.17612345
],
[
2.98731023,
4.13788597,
8.600535
],
[
3.73407811,
4.24471458,
0.70517347
],
[
7.18639481,
8.15965628,
0.24700721
],
[
7.51032628,
10.93980272,
2.30773123
],
[
3.27978565,
8.58816325,
3.75064599
],
[
8.51339603,
3.79053519,
4.80112968
],
[
0.99066173,
5.37148478,
8.80500474
],
[
7.54367164,
7.46709237,
4.95196838
],
[
5.92189715,
0.02782628,
6.64997795
],
[
10.72028157,
9.89512305,
5.46539532
],
[
3.75765411,
8.21062703,
1.80584707
],
[
0.06649314,
4.91059547,
3.24511893
],
[
10.0055114,
2.20420689,
4.06445088
],
[
3.56584379,
6.04395108,
8.11327015
],
[
9.78678456,
7.46247898,
6.70702304
],
[
7.97367286,
9.51203467,
7.23097546
],
[
1.105685,
6.4048485,
5.89358913
],
[
8.12864492,
8.66767211,
9.95034997
],
[
9.41420501,
0.86147109,
7.22723422
],
[
1.52968836,
8.71670981,
8.09085101
],
[
3.43880078,
5.92100721,
10.95214729
],
[
2.82128144,
0.07668735,
6.51770635
],
[
9.69979785,
4.64720493,
0.60489709
],
[
1.78961715,
3.86341525,
4.99120466
],
[
2.87369217,
3.26376623,
10.44353632
],
[
4.98874456,
1.64440981,
10.44828499
],
[
8.63989681,
0.70981508,
1.11349979
],
[
5.60242488,
4.0476964,
0.97874271
],
[
8.60277327,
9.47166793,
1.10723409
],
[
10.86615452,
9.53312316,
10.4247287
],
[
2.78799136,
5.23474797,
2.13366276
],
[
2.20936581,
8.64650522,
11.12153031
],
[
6.56581978,
4.47985567,
5.41309256
],
[
9.99393724,
7.5121568,
3.53402157
],
[
8.53285453,
10.46140903,
4.2145518
],
[
1.32967046,
0.83852104,
10.35592739
],
[
3.35445544,
10.71283975,
10.07968846
],
[
9.78802344,
6.23027632,
8.91434023
],
[
9.80038568,
4.47563111,
6.1998661
],
[
8.32541396,
6.84698163,
1.38614045
],
[
6.10521597,
9.82158033,
1.2728685
],
[
6.1882592,
6.18504705,
2.73556466
],
[
5.13965316,
8.54322809,
4.76090309
],
[
2.2348045,
8.9821289,
5.45974753
],
[
10.01289464,
0.97133556,
10.31889392
],
[
6.5819747,
6.11780208,
10.87936818
],
[
4.15032197,
8.73393412,
7.35274299
],
[
0.48206617,
11.0987007,
8.25421917
],
[
5.0727721,
4.39133936,
9.41454558
],
[
2.056124,
1.58603327,
3.7015103
],
[
1.54111126,
2.6369323,
7.75215544
],
[
0.19096888,
6.45455486,
0.54250332
],
[
3.71236808,
11.22530696,
1.30872223
],
[
6.02421874,
0.92283216,
2.79440967
],
[
4.42984919,
1.96256977,
4.91240117
],
[
6.49939983,
6.92310454,
7.90928408
],
[
7.64335697,
11.21870976,
9.63884112
],
[
3.58525505,
6.52149744,
4.78187273
],
[
0.49662091,
0.95932907,
5.6752032
],
[
1.57200276,
7.34448374,
2.92297639
],
[
8.63433729,
4.56434286,
2.93022844
],
[
10.80037889,
3.35887147,
9.9349582
],
[
3.42452951,
2.41590341,
1.53296271
],
[
7.79236368,
3.24123085,
11.2018472
],
[
11.20433823,
2.42871385,
1.54801266
],
[
3.70734196,
10.58091098,
4.04049296
],
[
7.70141468,
2.08126427,
5.43519368
],
[
5.2630629,
8.32216623,
10.31816668
],
[
6.67587504,
2.24696371,
8.06968288
],
[
3.98252508,
3.25803801,
7.07908176
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_4778"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6914131139039642945321485
|
6914131139039642945321485056285559122948740007232894406321299537324563160194943506928006490919610131588293960325780345611370679242631942506769140757218806
| 2025-04-16T18:40:27
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.191022
|
[
[
-0.98932626,
-1.10346188,
-0.40418551
],
[
-1.15546996,
-1.10776256,
-0.38018441
],
[
-0.23471127,
0.58381587,
-0.36476201
],
[
0.60495454,
0.8998372,
-0.639943
],
[
-0.14681423,
-0.73482246,
0.59595798
],
[
0.61199277,
0.32799944,
0.43333599
],
[
0.65475189,
-0.02305163,
0.48123693
],
[
-0.67535598,
-0.4294818,
-0.54814029
],
[
-0.29434827,
0.10661968,
0.65790041
],
[
-0.42259586,
0.38457366,
-0.078094
],
[
0.44063293,
-0.70084635,
0.45581569
],
[
0.55322973,
-0.49343169,
0.26388582
],
[
0.19207033,
-0.48118105,
-1.64474799
],
[
1.18540256,
-0.11902131,
0.54289216
],
[
0.46489912,
-0.58814414,
0.12840206
],
[
-0.13051208,
-0.77918746,
-0.62153845
],
[
0.83381035,
0.62313182,
-0.5508374
],
[
-1.23622508,
-0.59882975,
0.5457303
],
[
0.48980357,
1.46459832,
-0.67208488
],
[
0.12976721,
-0.31164039,
0.34370205
],
[
0.01258929,
-0.27322625,
-0.65303736
],
[
-1.47983463,
-1.03675803,
0.09430425
],
[
-0.73025051,
0.0147951,
-1.20576996
],
[
0.64202192,
0.94405411,
-0.56501498
],
[
0.10874314,
0.19817883,
-0.85275352
],
[
-0.29158817,
-0.60334043,
0.96549366
],
[
-0.46030639,
-0.37903306,
-0.5676128
],
[
-0.82607828,
0.62652587,
0.10368952
],
[
-0.24323037,
-0.17396139,
-1.00905087
],
[
0.52157658,
0.63291548,
0.78906785
],
[
-0.04679396,
1.48893968,
0.42524633
],
[
1.26699609,
1.01570214,
0.1728147
],
[
-0.07375989,
-0.22638598,
0.40015844
],
[
-0.36447727,
-0.3793385,
-0.12606055
],
[
-0.22608497,
-0.02099713,
-0.18152239
],
[
0.39299008,
-1.32051945,
-0.01136721
],
[
0.20011322,
0.10640073,
-0.05275116
],
[
-0.29138007,
0.78611437,
-0.34769684
],
[
0.13994028,
0.76124402,
-1.25111568
],
[
0.55777379,
0.75662478,
0.05413834
],
[
-0.20976466,
0.35147141,
-0.0282579
],
[
0.38834945,
-0.20979366,
0.37636002
],
[
-0.36367118,
0.57936592,
-0.02856702
],
[
-0.10761331,
-0.41244921,
0.91745399
],
[
-0.87956047,
-0.37903253,
0.95340776
],
[
0.56720283,
-0.03102973,
0.41412632
],
[
0.23913396,
0.47490131,
-0.95275058
],
[
0.18559792,
0.93480888,
0.76468463
],
[
0.08202569,
-0.05932725,
0.01798496
],
[
0.92686114,
-0.99352507,
1.0572533
],
[
0.41221397,
-0.48042126,
0.52057673
],
[
-1.05726629,
-0.83118606,
-0.20116651
],
[
-1.15909992,
0.03970724,
0.05098206
],
[
0.97520458,
0.60564757,
0.33483656
],
[
-0.07513635,
-0.28976564,
-0.02870654
],
[
0.19543839,
-0.21204642,
-0.13022949
],
[
-0.54563196,
0.37277604,
1.18809398
],
[
-0.25985806,
-0.48642543,
-0.04089432
],
[
-1.14961789,
-0.26759393,
0.54303029
],
[
-0.2521927,
0.02011766,
-0.27646127
],
[
0.05345042,
-0.87046192,
-0.2475095
],
[
0.41885239,
0.17764466,
0.13070262
],
[
0.73967435,
1.39381276,
-0.17692143
],
[
0.30355224,
0.05674209,
0.07916521
],
[
0.5279095,
-0.11296648,
-0.26886852
],
[
-0.61123404,
0.16610054,
0.11322002
],
[
1.67430815,
-0.542124,
0.73754879
],
[
-0.32760899,
-0.04157637,
0.30902065
],
[
-1.37783786,
0.80811885,
-0.6040272
],
[
-0.30507344,
0.10595268,
0.86327428
],
[
-0.37477316,
-0.03719095,
0.16283704
],
[
-0.41195369,
-1.35397945,
0.74437344
],
[
-0.43981379,
0.34625421,
0.186116
],
[
0.22936954,
0.89874876,
-0.17978354
],
[
0.09873176,
-1.0730366,
0.19265865
],
[
0.31017446,
0.46527988,
-0.08485615
],
[
0.78828056,
0.34063135,
-0.31240907
],
[
-0.16412268,
-0.33832441,
0.33353695
],
[
-0.16861327,
0.97718985,
0.22428498
],
[
0.16275176,
-0.0264054,
0.248634
],
[
0.00100036,
-0.00436774,
-0.4442409
],
[
-1.64254104,
-0.31034339,
-0.14066309
],
[
-0.1790735,
0.15596806,
-0.05558253
],
[
0.40817189,
0.15095414,
-0.89119391
],
[
0.79911846,
-0.62680981,
0.4682267
],
[
0.02214694,
-0.75041049,
-0.36744712
],
[
-0.23984026,
0.51361773,
-0.05378195
],
[
0.81981628,
0.49556617,
-0.98179932
],
[
0.02454275,
-0.6798141,
-0.11193778
],
[
-0.25875085,
0.24836026,
-0.01860714
],
[
0.190908,
-0.05776545,
0.37461084
],
[
1.23427069,
0.34106731,
0.57858133
],
[
-0.75526035,
0.40369568,
0.16618074
],
[
0.36942062,
-0.01348494,
-0.26780446
],
[
0.36872776,
-0.10835853,
-1.16256504
],
[
0.03374749,
0.32931916,
0.17640115
]
] |
[
[
0.02629584227671686,
-0.0005174728860954305,
0.0027181444189501936
],
[
-0.0005174728860954305,
0.032712546650337446,
0.004211516091547253
],
[
0.0027181444189501936,
0.004211516091547253,
0.03736278457871254
]
] | true
| null | null | null | null | null | 1.908189
| 0.94006
| null |
CO_2001833663397254279362140
|
2001833663397254279362140516033817040894748382978198657253324927217609706688260524034399814170194347277500434046432016885115923645161528187899773154106042
|
47474317008968121227898057597411952058884561340985332395259551938061514932751625607174690080819300325652018210119705043029911897630686431694454010305218
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26425796,
1.58536415,
8.54250028
],
[
1.01214347,
10.37480707,
6.43598709
],
[
2.06511331,
5.51173295,
4.0599083
],
[
2.27696652,
6.97233337,
1.08049001
],
[
10.87267434,
5.32092858,
10.148836
],
[
9.24850036,
8.54826102,
4.73607959
],
[
7.51526563,
0.46737208,
7.94971188
],
[
5.84525421,
2.67574055,
6.25402045
],
[
9.79568007,
2.35915686,
0.11750727
],
[
9.63791391,
0.6743819,
5.43687057
],
[
1.25441391,
9.98129618,
9.75334199
],
[
6.09755765,
6.42952687,
4.393528
],
[
4.43800998,
10.5857922,
6.0692707
],
[
6.24185738,
2.71230668,
10.08855814
],
[
5.21193116,
6.53817216,
9.59378565
],
[
10.86241656,
6.06765114,
7.03747919
],
[
7.42741039,
4.87803456,
1.14326648
],
[
3.97784847,
1.02655341,
2.96393295
],
[
8.35878629,
7.95228879,
8.29936086
],
[
10.25303354,
5.94542262,
2.0835218
],
[
2.36600943,
2.13421463,
6.03287803
],
[
4.14161555,
9.64422912,
0.23780569
],
[
0.58792576,
2.63870629,
3.36330722
],
[
9.27647177,
10.44261455,
11.08869195
],
[
2.76222185,
7.55752508,
6.86922176
],
[
2.81086833,
1.28186009,
11.08142789
],
[
2.90995239,
4.26310901,
8.64137634
],
[
3.81694188,
4.10268302,
0.55125937
],
[
7.17654026,
8.14907709,
0.50179183
],
[
7.41098107,
11.05962292,
2.23757843
],
[
3.5622777,
8.36114963,
3.78213682
],
[
8.5786863,
3.70665765,
4.79319526
],
[
0.8572301,
5.39280031,
8.57816265
],
[
7.76804921,
7.33673365,
4.99910974
],
[
5.831649,
0.50310266,
6.82010612
],
[
10.57772647,
10.24373957,
5.35780944
],
[
3.73986581,
8.31904324,
1.79115321
],
[
0.31862176,
4.7196011,
3.11000666
],
[
10.21285555,
2.27935875,
4.44507033
],
[
3.4845759,
6.20460197,
8.22866594
],
[
9.84747538,
7.76293596,
6.63691759
],
[
7.87615182,
9.86353626,
7.54572275
],
[
1.29672367,
6.19662472,
5.99371098
],
[
8.23002888,
8.88948682,
10.12723519
],
[
9.42610195,
1.20950663,
7.35989896
],
[
1.50381359,
8.75732693,
7.88260978
],
[
3.61787861,
6.04009043,
11.22883068
],
[
2.75339658,
0.0624759,
6.59730947
],
[
9.70775142,
4.6706077,
0.44264522
],
[
1.73506514,
3.68503237,
4.81691515
],
[
2.39602435,
3.50804688,
10.42785384
],
[
4.55558998,
1.97517752,
10.61184326
],
[
8.94727252,
0.62751857,
1.18705191
],
[
5.72197249,
3.80658916,
0.69710128
],
[
8.4650074,
9.46378982,
1.39618772
],
[
11.04702197,
9.75921908,
11.0039869
],
[
2.9964568,
5.13993379,
2.13330985
],
[
2.25827695,
8.58977057,
11.07608397
],
[
6.70895042,
4.36136352,
5.21562913
],
[
10.2452353,
7.40402892,
3.56167769
],
[
8.33360296,
10.79559136,
4.07989351
],
[
1.13378761,
0.81510467,
10.03105863
],
[
3.15709783,
10.67403355,
10.08687967
],
[
9.7380207,
6.40064014,
8.90070942
],
[
9.63222829,
4.78050865,
6.15293978
],
[
8.5710767,
6.79664885,
1.33500577
],
[
5.97340242,
9.98330265,
1.04707395
],
[
6.34909215,
5.87026329,
2.55194424
],
[
5.56699273,
8.2215537,
4.05302741
],
[
2.18946409,
8.93342395,
5.30602614
],
[
9.87783857,
0.82278792,
10.07203705
],
[
6.84518249,
6.30446006,
10.91298092
],
[
4.44015919,
8.76627965,
6.80506104
],
[
0.091393,
10.71110044,
8.20970684
],
[
4.87639268,
4.49346971,
9.55151566
],
[
1.9059091,
1.24965958,
3.9745424
],
[
1.49051371,
2.75745369,
7.87948826
],
[
0.35350975,
6.3783097,
0.45968951
],
[
3.37351571,
11.23918997,
1.27772412
],
[
5.90021023,
1.00382894,
2.55092911
],
[
4.35029761,
1.79927639,
5.02471928
],
[
6.81741286,
6.90556719,
8.31141777
],
[
7.05327836,
0.71407623,
9.80882405
],
[
3.75906136,
6.46868338,
5.00387483
],
[
0.36766682,
1.13966482,
6.24689949
],
[
1.81499772,
7.32875878,
3.12150944
],
[
8.7488386,
4.38804348,
2.88691341
],
[
10.59918815,
3.25942611,
9.79405892
],
[
3.13627695,
2.46077523,
1.6349144
],
[
7.8954857,
3.0540883,
11.24820149
],
[
11.26416234,
2.32098352,
1.49270598
],
[
3.86542953,
10.4573586,
4.03236582
],
[
7.80542506,
1.93892387,
5.46430541
],
[
5.28832655,
8.27919585,
10.58386856
],
[
6.58407407,
2.69430504,
8.12047756
],
[
3.90378108,
3.23671523,
7.07953653
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_3543"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6917938292583514567640698
|
691793829258351456764069876740510140739045867503328450946114132768509765762715010868533601295427693956624230768344848123194782375435173471430561128443041
| 2025-04-16T16:07:44
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.897312
|
[
[
1.68062527,
-0.47878935,
-0.44595079
],
[
0.62245169,
1.08707278,
0.19820443
],
[
0.57356641,
0.49963293,
-0.80390009
],
[
0.09318155,
0.83083361,
0.685021
],
[
-0.06908892,
0.17313668,
-0.33616843
],
[
-0.525719,
0.26958024,
-0.23764883
],
[
-0.40561875,
0.47725837,
-0.14721976
],
[
0.06204987,
-0.40776375,
-0.09813957
],
[
-0.27788771,
1.25664679,
0.32046783
],
[
-0.74536959,
0.82521601,
0.69252863
],
[
-0.66907549,
0.6755684,
0.37433329
],
[
0.78042942,
0.27450044,
-0.53417001
],
[
-0.94394467,
0.017622,
0.0303709
],
[
-0.0834436,
-0.32055792,
1.24531199
],
[
0.66505463,
0.15189064,
-0.00918118
],
[
-2.26909173,
-0.04434686,
1.01945783
],
[
0.2032551,
-0.05047201,
-0.10498949
],
[
-0.67235108,
0.49494188,
-0.83466969
],
[
0.91127191,
-1.43501828,
-0.1564807
],
[
-1.30609835,
-0.44624781,
1.16664932
],
[
1.05745936,
-0.32071305,
0.98596939
],
[
-0.41841173,
-0.47373991,
0.73835895
],
[
-0.19119935,
-0.8955039,
-0.65810672
],
[
-0.86879814,
-1.01205574,
0.608934
],
[
0.86296681,
-0.01791509,
-0.15780633
],
[
-1.32962276,
1.07095815,
0.60633515
],
[
-0.69971423,
-0.04777287,
-0.10849979
],
[
0.0458601,
-1.480162,
-0.01728245
],
[
-1.51686885,
-0.93834425,
0.11623251
],
[
1.39701898,
0.42549671,
-0.49248367
],
[
-1.25212749,
0.14831244,
-0.87806849
],
[
0.29189294,
0.07891871,
-0.00968564
],
[
-0.05460682,
-0.02052795,
-0.77742219
],
[
-0.14808163,
0.32869993,
-0.05153542
],
[
0.73046519,
0.70578152,
0.94702147
],
[
-0.3113296,
0.05967033,
0.24360404
],
[
1.25296044,
0.3837827,
0.39081286
],
[
-0.30672372,
0.55498971,
0.34737734
],
[
0.00113441,
-0.77930841,
0.18340571
],
[
0.14584895,
-0.03026709,
0.32624681
],
[
-0.08649321,
0.0144512,
-0.26606833
],
[
-0.04099378,
-0.50621882,
-0.09081956
],
[
0.6639478,
0.51027,
-0.69189815
],
[
0.09217613,
0.88190948,
-0.20775115
],
[
0.08454474,
-0.49494818,
-0.4762375
],
[
0.66572603,
-0.4514399,
-0.77836189
],
[
-0.00779119,
-0.4274555,
-0.05670075
],
[
1.13574766,
-1.34779382,
-0.36591989
],
[
0.14965255,
0.05175248,
-0.05900921
],
[
-0.34713954,
1.31715017,
-0.33120227
],
[
0.22128831,
-0.30862996,
0.94913678
],
[
0.20252149,
-0.54743583,
0.05414983
],
[
-1.1944636,
-0.86884403,
0.12298555
],
[
-0.33533228,
-0.07556444,
-0.22247303
],
[
0.31938669,
0.93630271,
-0.77102448
],
[
0.40829197,
0.24214209,
0.10801576
],
[
0.2016124,
-0.03768196,
0.18794428
],
[
-0.0314885,
1.01666915,
-0.82020103
],
[
-0.54139898,
-0.4308666,
0.20988469
],
[
0.28212351,
0.21062848,
0.41382252
],
[
-0.7214494,
-0.17842326,
-0.10322727
],
[
-0.00404997,
0.10487448,
0.14740599
],
[
-0.72318581,
-0.19982824,
-1.09576484
],
[
0.16356286,
-0.4330793,
0.26946725
],
[
0.46512113,
0.79919047,
-0.12143364
],
[
1.1632553,
-0.17750604,
0.68443756
],
[
0.09789241,
-0.53900125,
-0.38259496
],
[
-0.03656682,
-0.02491424,
1.27132313
],
[
0.63294043,
-0.55919269,
0.21301195
],
[
-0.25834809,
0.39190473,
1.15054585
],
[
0.43820184,
0.41296129,
-0.76879378
],
[
0.15649808,
0.18845626,
-0.46737394
],
[
-0.02621797,
0.20030542,
-0.08918069
],
[
-0.49334589,
-0.20267698,
0.85445722
],
[
-0.31233996,
2.01769975,
0.29668398
],
[
-0.33307537,
-0.12442458,
-0.35286159
],
[
-0.38663332,
-0.2734836,
-0.22807128
],
[
-0.21821913,
-0.09324065,
-0.8809121
],
[
0.09498905,
0.09382911,
0.34639856
],
[
-0.17613998,
0.30933273,
-0.0736873
],
[
0.34474487,
0.03636737,
0.43878357
],
[
0.44616119,
0.8119223,
-0.03687417
],
[
0.37021218,
-0.2237811,
-0.33831322
],
[
0.39774102,
0.15758852,
-0.30393809
],
[
-0.61534409,
-0.18706677,
-0.99327699
],
[
-0.22030769,
-0.9317728,
-0.05454484
],
[
-0.73224951,
-0.11469452,
0.42632284
],
[
-0.07021896,
-0.28495936,
-0.13798707
],
[
-0.23413557,
-0.30066326,
-0.18046426
],
[
0.93217652,
0.17220542,
0.76436273
],
[
0.13695802,
0.30668231,
0.28810866
],
[
0.30528392,
-1.31236798,
0.56624331
],
[
0.06021826,
0.24419714,
-0.05548091
],
[
0.28710691,
0.06804365,
0.26284047
],
[
0.68412571,
-1.05743658,
-2.24079887
],
[
0.24304753,
-0.3039674,
-0.27180264
]
] |
[
[
0.023316471764109767,
-0.002119153379172814,
0.007084151573958606
],
[
-0.002119153379172814,
0.023281628913905072,
0.0037541197655204233
],
[
0.007084151573958606,
0.0037541197655204233,
0.025495984231503274
]
] | true
| null | null | null | null | null | 2.570482
| 0.935771
| null |
CO_8471293735351858903819101
|
8471293735351858903819101251704492677486496737912591612897018338636408154074324477926257107689807066639692043230397091249108700911245447768161410415835021
|
13361667500337291848455220130764905635056865204572583834593159504420059590682463414226015377878551824775591861885770745435776136086296203439452565184934519
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.2622183,
1.60635373,
8.75375914
],
[
1.10451228,
10.29888922,
6.42298745
],
[
1.87842531,
5.68429924,
4.17583918
],
[
2.20927936,
6.98761648,
1.01726669
],
[
10.75260636,
5.29922626,
10.25583307
],
[
9.28876343,
8.50369884,
4.90793098
],
[
7.57886044,
0.29570752,
7.83449386
],
[
5.76166059,
2.67271069,
6.11969627
],
[
9.67883818,
2.39122289,
0.28134187
],
[
9.91769288,
0.62765872,
5.33885137
],
[
1.43614773,
9.9683081,
9.74254209
],
[
5.92067684,
6.50124916,
4.57602634
],
[
4.51807784,
10.29979037,
5.94116781
],
[
6.2568653,
2.95561842,
9.88430163
],
[
5.11818026,
6.43311256,
9.58138738
],
[
10.93216173,
5.84607265,
7.15953721
],
[
7.2933042,
4.99831769,
1.28448141
],
[
4.02732054,
1.03180171,
3.00337757
],
[
8.16129318,
7.90545752,
8.12403266
],
[
10.2141256,
6.05746429,
2.03519095
],
[
2.34697487,
2.11028435,
5.84834378
],
[
4.25334214,
9.51461486,
0.25359444
],
[
0.53252765,
2.86410782,
3.30760548
],
[
9.24278981,
10.56628725,
10.89297123
],
[
2.68991903,
7.5920401,
7.01264754
],
[
3.21876299,
1.16340159,
11.0225362
],
[
2.88530031,
4.14385098,
8.57987738
],
[
3.73336378,
4.26876506,
0.74444759
],
[
7.28284781,
8.17157293,
0.3158714
],
[
7.49044666,
10.88186714,
2.38725879
],
[
3.45113005,
8.56242613,
3.73724075
],
[
8.55832948,
3.84494932,
4.83448501
],
[
0.88464602,
5.35062458,
8.83112094
],
[
7.61375081,
7.40678347,
5.1329992
],
[
5.86614386,
0.26912125,
6.45706708
],
[
10.76965915,
10.0451305,
5.35205664
],
[
3.64035089,
8.24654839,
1.76070176
],
[
0.25900317,
4.87543953,
3.07416518
],
[
10.12983317,
2.42094959,
4.26372738
],
[
3.49307714,
6.13912407,
8.15365355
],
[
9.86443458,
7.57401297,
6.69277239
],
[
7.99411579,
9.73479177,
7.31548315
],
[
1.19147078,
6.26355438,
6.0925936
],
[
8.31795107,
8.54189087,
10.00544229
],
[
9.41935815,
1.05810542,
7.35452365
],
[
1.41289371,
8.76275378,
8.03397757
],
[
3.51415679,
6.08236087,
11.07229197
],
[
2.80597544,
0.17510173,
6.50045949
],
[
9.66245814,
4.61831344,
0.5569664
],
[
1.74784555,
3.76423205,
4.90063679
],
[
2.71314257,
3.3600988,
10.3859302
],
[
4.97760965,
1.67264577,
10.42021602
],
[
8.8583054,
0.71857996,
1.22546294
],
[
5.60423999,
3.97109289,
1.16235236
],
[
8.5755223,
9.42593099,
1.24171156
],
[
10.94501874,
9.6855182,
10.49196007
],
[
2.73919578,
5.217651,
2.18678352
],
[
2.23395025,
8.53379817,
11.06895281
],
[
6.58791422,
4.56930078,
5.28327051
],
[
9.9860632,
7.46403124,
3.45396447
],
[
8.67754434,
10.57109336,
4.1128062
],
[
1.37821067,
0.7977171,
10.10425716
],
[
3.49510536,
10.65250593,
10.13843241
],
[
9.68760872,
6.29384983,
8.88085586
],
[
9.76011785,
4.4765019,
6.28462893
],
[
8.39893323,
6.7770349,
1.16373955
],
[
6.09260369,
9.72165131,
1.30104374
],
[
6.18706643,
6.19580344,
2.67999276
],
[
5.19540645,
8.68117501,
4.66187284
],
[
2.25285599,
8.86583468,
5.36505458
],
[
10.04595994,
0.94801844,
10.28317219
],
[
6.49457707,
6.0625286,
11.06270615
],
[
4.21519464,
8.83782758,
7.25889148
],
[
0.46437032,
11.02628606,
8.126067
],
[
4.92591313,
4.26656894,
9.36660719
],
[
1.99524284,
1.53816547,
3.81836725
],
[
1.48296279,
2.76529635,
7.82670898
],
[
0.2851111,
6.39053134,
0.58820231
],
[
3.60122541,
11.20698266,
1.25706503
],
[
6.01784383,
0.69733693,
2.89506276
],
[
4.35374395,
2.07950615,
4.79203545
],
[
6.56806213,
6.73068537,
8.2034689
],
[
7.63300334,
11.29988611,
9.73627776
],
[
3.69904419,
6.51493118,
4.85664414
],
[
0.45874769,
1.04493028,
6.00887015
],
[
1.70296387,
7.4673116,
3.10887133
],
[
8.74846144,
4.66661687,
2.96347671
],
[
10.65727533,
3.32604931,
9.85974925
],
[
3.38189119,
2.39511584,
1.51046811
],
[
7.74394808,
3.15772775,
11.15971758
],
[
11.23474425,
2.35117429,
1.51606672
],
[
3.64801499,
10.64273997,
3.96441072
],
[
7.67624563,
2.12997749,
5.40238069
],
[
5.36886312,
8.2888126,
10.41720633
],
[
6.61180201,
2.36260796,
8.09703672
],
[
3.90917564,
3.24930021,
7.0294198
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_5947"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6915804911629085302649862
|
6915804911629085302649862678549513889941136844497218517287127510352806511172673934126273320756122889991680724335907962051422254202281001198116944544466539
| 2025-04-16T17:54:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.651297
|
[
[
0.45816944,
-0.09492614,
-0.33514038
],
[
0.73162335,
1.1796176,
-1.32357032
],
[
-0.30162189,
0.20113873,
0.51697533
],
[
-0.9516484,
0.55668913,
-0.24838101
],
[
1.29126052,
0.90963069,
-0.70917829
],
[
-0.69550706,
0.99402816,
0.74806875
],
[
0.49166794,
0.35166556,
0.1133114
],
[
1.21423933,
0.15707058,
-0.99970854
],
[
-0.76135701,
-0.57508688,
-0.92937474
],
[
0.44332962,
0.62895267,
-0.82121607
],
[
1.4617915,
-0.77559928,
0.14005658
],
[
0.64257963,
-0.24609217,
1.681229
],
[
-0.95680459,
-0.29621002,
-0.45320054
],
[
0.48589276,
0.5114122,
-0.38080065
],
[
0.73424116,
0.31597136,
0.85961704
],
[
0.37334224,
0.71567668,
-0.71306271
],
[
-0.30197367,
-0.39001903,
-0.70723019
],
[
0.65634812,
1.65949158,
-0.55085422
],
[
-1.13274465,
-0.22448587,
-1.17652904
],
[
0.543398,
0.71402075,
0.85594528
],
[
-0.53662653,
-0.5894428,
0.1262598
],
[
0.45332576,
0.21331632,
0.4592905
],
[
1.00319614,
0.79575013,
0.10613701
],
[
-0.72539075,
0.10992051,
0.87165756
],
[
0.47195701,
-0.66582399,
-0.34109642
],
[
0.24334382,
0.59486192,
0.82818711
],
[
-0.32196054,
-0.24779966,
1.24491862
],
[
0.16579772,
-1.59236205,
-0.67305179
],
[
-0.07308838,
0.51271286,
1.00905784
],
[
-0.77577044,
0.03780145,
0.37496448
],
[
-0.81003234,
1.47934625,
0.42478749
],
[
0.09022056,
-0.14878743,
-1.15814217
],
[
-0.69762361,
-0.0355805,
0.04685205
],
[
0.51262424,
0.13946273,
0.25751954
],
[
0.41104228,
0.1481006,
0.76192839
],
[
-0.28910755,
0.38105898,
-0.00442042
],
[
0.10241083,
-0.62991851,
0.5801284
],
[
0.25326467,
-0.73031962,
-0.05728055
],
[
-0.6295287,
-0.45670074,
0.43511101
],
[
0.00899297,
0.30457724,
-0.41859337
],
[
-0.16732703,
-1.1856214,
0.67352912
],
[
0.0979124,
0.16851473,
0.29201214
],
[
-0.76702984,
-0.60420034,
0.70226887
],
[
-0.16675036,
-0.81212146,
-1.24585915
],
[
0.00045191,
-0.69641519,
0.68026575
],
[
-0.41994615,
0.09055398,
0.02964993
],
[
-0.29118828,
0.47830257,
-0.04011782
],
[
-0.20002063,
0.66139348,
0.57360254
],
[
-0.78583606,
-1.09899538,
0.09698839
],
[
0.53887871,
-0.67566644,
0.86545972
],
[
-0.57382134,
-0.00240083,
-0.07982369
],
[
0.31034713,
-0.67196614,
-0.17968285
],
[
1.11371574,
0.84284085,
0.36247788
],
[
0.03670522,
-0.28719641,
-0.32242717
],
[
-0.32274414,
-0.23831202,
0.10356933
],
[
0.29097981,
0.07671954,
0.22788909
],
[
-0.37622732,
1.1026236,
1.06406486
],
[
-0.18824263,
0.23316887,
0.54980548
],
[
-0.57845025,
0.22670035,
0.59586932
],
[
0.97952227,
-0.90553639,
-1.08582691
],
[
0.23761574,
0.64665766,
0.19778781
],
[
0.15907158,
-0.08847226,
0.33090514
],
[
-1.23377254,
0.42609158,
-0.00169681
],
[
1.07370746,
-0.65720875,
0.23333489
],
[
0.53352094,
0.21009906,
0.51127466
],
[
-0.20933527,
-0.19016652,
-0.27723012
],
[
0.53389745,
-0.71239085,
0.09198723
],
[
0.21847987,
-0.69061681,
-0.62139485
],
[
-0.19963822,
0.33570201,
-1.10503281
],
[
0.41854359,
-0.31434935,
-0.35001588
],
[
-0.11505734,
0.21452951,
-1.63959995
],
[
0.84029754,
0.4186278,
0.49900153
],
[
-0.2481273,
0.02557907,
-0.2814475
],
[
-0.48410102,
-0.45540238,
0.99531698
],
[
-0.30028027,
-0.09397778,
0.09326479
],
[
0.07263489,
-0.56765551,
0.4685058
],
[
0.40103951,
0.91526704,
-0.16412216
],
[
-0.08707263,
0.11153975,
-0.3998507
],
[
-0.00500188,
-0.43097255,
-0.40196435
],
[
0.64953286,
-0.50938942,
-0.5591899
],
[
-1.06833883,
-0.34632318,
-0.06313332
],
[
0.56814779,
0.68032356,
0.803867
],
[
-0.39003416,
0.09934894,
-0.21093585
],
[
0.8230996,
0.21263024,
-0.27747752
],
[
-0.29200833,
-0.26878258,
-0.11804631
],
[
-0.14976765,
-0.14642967,
-0.67380171
],
[
-0.38422554,
0.26286651,
-0.54897653
],
[
-0.57207644,
0.04256996,
0.75040794
],
[
-0.52200776,
-0.31273516,
-0.67814065
],
[
0.21704883,
0.67562223,
0.59815088
],
[
-0.6302571,
-0.02162104,
-0.08555539
],
[
-0.22887926,
-1.62649599,
0.04099631
],
[
0.71257175,
-0.55958208,
-0.02760885
],
[
-0.67528163,
0.0486744,
-0.91887336
],
[
-0.09021738,
-0.21003842,
-0.07353806
],
[
-1.3741322,
0.3896009,
-0.39100891
]
] |
[
[
0.045663966606546064,
0.004157981793963274,
0.0029442086588709762
],
[
0.004157981793963274,
0.035976258504645385,
0.00555248612076115
],
[
0.0029442086588709762,
0.00555248612076115,
0.03303337034937716
]
] | true
| null | null | null | null | null | 1.91797
| 0.986293
| null |
CO_5721987143180181577115908
|
5721987143180181577115908595861994264413000897158667088455384604415775628729005384929283122157702034525869762522934967847139698634250130386493515873130707
|
10732267096558648691694161930477435220317236410680250264294693058512925432295835929162174943200144276783109339739505769661425416917736935627573174668633987
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.30036864,
1.53074008,
8.27555872
],
[
1.0186327,
10.25881671,
6.32568394
],
[
1.96549914,
5.64355319,
3.92578964
],
[
2.3052649,
7.26649089,
0.70328948
],
[
11.25275416,
5.02093918,
10.17548152
],
[
9.09390331,
8.46296751,
4.77884513
],
[
7.83236617,
0.49387949,
8.31350841
],
[
5.78746013,
2.5795223,
6.69208819
],
[
9.75943434,
2.37563105,
0.12089537
],
[
9.7323617,
0.66799453,
5.19203942
],
[
1.28669248,
10.01096646,
9.61177981
],
[
5.7514479,
6.40277542,
4.472156
],
[
4.74126853,
10.66587672,
6.09033574
],
[
5.85283368,
2.38654265,
10.59698716
],
[
5.19506486,
6.37826688,
9.57951291
],
[
10.80141826,
6.048165,
6.94691575
],
[
7.25244814,
4.71115492,
1.39077061
],
[
4.11372129,
0.93645357,
3.17115701
],
[
8.48536309,
7.84489291,
8.56130541
],
[
10.17773372,
5.78875793,
2.02988691
],
[
2.53290958,
2.13069839,
5.88567351
],
[
4.66554951,
10.13273693,
0.08638681
],
[
0.86729221,
2.62876007,
2.96872886
],
[
9.31657793,
10.33427741,
11.12151377
],
[
2.85365495,
7.68929388,
6.66395386
],
[
2.34548368,
1.27648388,
0.08163678
],
[
2.83099868,
4.34515195,
8.50238472
],
[
3.5730384,
4.31689662,
0.58898496
],
[
7.17790887,
8.00842445,
0.60940387
],
[
7.50440206,
11.08694028,
2.39072847
],
[
3.53032395,
8.56655961,
3.37708361
],
[
8.20648698,
4.0615197,
4.77765542
],
[
0.90319873,
5.24372143,
8.21135824
],
[
7.28456096,
7.51988718,
4.9651911
],
[
6.27158544,
0.42128879,
6.81888468
],
[
10.62709997,
10.04507714,
5.29325638
],
[
3.37400821,
8.95960337,
1.36118485
],
[
0.29755854,
4.78714618,
3.03965049
],
[
10.65768421,
1.70687393,
3.76580244
],
[
3.5535348,
6.24736184,
8.13794932
],
[
9.67513874,
7.87706295,
6.6813394
],
[
8.11642407,
9.88412024,
8.25659883
],
[
1.15209186,
6.61098719,
5.76507384
],
[
8.47701774,
8.54966634,
10.51507949
],
[
9.33646288,
1.23477232,
7.19404917
],
[
1.75017706,
8.92346947,
7.7742859
],
[
3.80604172,
6.25504373,
11.22183185
],
[
2.93626494,
0.04629606,
6.44982376
],
[
10.0275297,
4.47309692,
0.35864306
],
[
1.92996401,
3.75895441,
4.7005832
],
[
1.96469112,
4.39446643,
10.41037631
],
[
3.7280381,
2.44262053,
10.6661032
],
[
8.74909238,
0.61506015,
1.09190691
],
[
5.46221069,
3.74834961,
0.98472641
],
[
8.56923984,
9.44170569,
1.46995081
],
[
11.13282531,
9.87977275,
10.91908755
],
[
2.9714927,
5.21941275,
2.17977132
],
[
1.91373929,
8.20712586,
10.36811459
],
[
6.49468923,
4.26424922,
5.81114897
],
[
9.87750027,
7.22692039,
3.62109745
],
[
8.36015388,
10.46378336,
4.16003423
],
[
1.01748626,
0.8684391,
9.90291971
],
[
3.14087856,
10.76585571,
10.25363503
],
[
9.86923548,
6.36067548,
8.88290379
],
[
9.63242237,
4.82691971,
5.93025564
],
[
8.32145927,
6.53252019,
1.49354981
],
[
6.09097608,
9.91016507,
1.53497223
],
[
6.56542778,
5.09909574,
3.30813287
],
[
5.24909776,
7.68570094,
3.16804795
],
[
2.30612935,
9.0756045,
5.16813169
],
[
9.20245933,
0.78121504,
10.03942029
],
[
6.47697333,
6.01352988,
11.21774958
],
[
4.59319424,
8.83007771,
6.74237667
],
[
0.1483854,
10.80928357,
8.04821542
],
[
4.81024397,
4.42512136,
9.57044802
],
[
2.19186652,
1.37243022,
3.93101732
],
[
1.61868844,
2.60561142,
7.75062991
],
[
0.37097868,
6.30319546,
0.59758669
],
[
3.56379326,
0.2330057,
1.37858024
],
[
6.04784709,
1.14499571,
2.82732677
],
[
4.61975331,
1.81794703,
5.18620085
],
[
6.79145584,
6.84593047,
8.35065257
],
[
5.95538368,
0.4167325,
10.7497282
],
[
3.65662454,
6.508773,
4.99079792
],
[
0.47101691,
1.06009364,
6.13656609
],
[
1.94103841,
7.47358047,
2.91692755
],
[
8.92687649,
4.23225048,
2.7932383
],
[
10.69228455,
3.08702614,
9.59824315
],
[
2.73165166,
2.67428187,
1.76532988
],
[
7.73197071,
2.98130002,
0.04293605
],
[
0.31693842,
2.012165,
1.04014921
],
[
4.42442392,
10.54403669,
4.08895172
],
[
8.1102472,
2.16766241,
5.07256239
],
[
5.58478001,
8.42522515,
10.73783274
],
[
6.62769635,
2.25814088,
8.64754018
],
[
4.05783374,
3.13420523,
7.32474336
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_137"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_6921262109901056172884003
|
6921262109901056172884003572079062050414768143229573885646682872001715203237346956567626772910680206961161478841237465782132880905905398959583366506561944
| 2025-04-16T19:57:22
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -952.614189
|
[
[
0.6280113,
-0.09347981,
-0.33830823
],
[
-1.27267433,
-0.70517839,
-1.61083561
],
[
0.29542518,
0.81140765,
-1.215255
],
[
-0.08344596,
1.1663963,
0.81409185
],
[
0.83619578,
0.48278693,
-0.31210754
],
[
-0.03575006,
-0.09008296,
0.02863228
],
[
-0.30621105,
1.66416002,
1.04513063
],
[
0.3090142,
-0.55389602,
0.55606583
],
[
0.30104008,
0.22697279,
-0.55832823
],
[
1.4188442,
-0.75710898,
-2.83418372
],
[
1.53074375,
-0.40410842,
-0.33175879
],
[
-0.87414699,
-0.63154783,
0.45250073
],
[
-0.66012626,
-0.21540754,
0.23813092
],
[
-0.4068863,
-0.62719147,
-1.05522837
],
[
0.46660594,
1.44843239,
0.38893304
],
[
-1.0352825,
-0.78421263,
0.68176329
],
[
0.10571495,
0.6854499,
-1.23384642
],
[
-0.28145624,
0.77063665,
0.74121335
],
[
-1.82060099,
0.22962862,
0.45308446
],
[
0.37477059,
-0.18358632,
0.05540798
],
[
-0.31623207,
0.47587171,
0.24599681
],
[
0.37163598,
-0.53787419,
0.25288747
],
[
-0.41298489,
-0.13800453,
-0.09434759
],
[
-0.37600644,
-0.89193675,
1.37652164
],
[
-1.06544409,
0.59661668,
0.29745548
],
[
0.19158531,
0.95525905,
-0.75034512
],
[
0.0995961,
-0.25476852,
1.0948494
],
[
-1.74814588,
-0.32075642,
0.21126346
],
[
0.85710122,
0.8129866,
-0.01536719
],
[
0.49530722,
-1.23481196,
-0.32389492
],
[
-0.60050061,
-0.86172456,
-1.29140487
],
[
0.37406647,
0.05986021,
1.58886071
],
[
-0.37839335,
-0.13395667,
0.03176384
],
[
0.42718182,
0.54586316,
-0.10880947
],
[
0.06789573,
0.05683925,
-0.19060039
],
[
0.88313368,
0.05241872,
0.57185209
],
[
-0.01200714,
-0.57416717,
0.35835518
],
[
0.19753918,
1.10976065,
0.38175311
],
[
-0.69837033,
0.41007407,
0.75817142
],
[
0.4351725,
-0.19170935,
0.28536361
],
[
0.29131652,
-0.00439831,
-0.5597902
],
[
0.22629077,
-1.54703012,
0.1608441
],
[
0.22666262,
-0.076988,
-0.50264692
],
[
-0.42019707,
-0.48926051,
-1.10295383
],
[
-0.55089474,
0.45568958,
2.1028702
],
[
0.48171032,
-0.53395984,
-0.2021063
],
[
0.33127794,
-0.34612019,
-0.3304134
],
[
0.30676831,
-0.41240402,
0.43282913
],
[
-0.06532805,
0.1174077,
0.81673908
],
[
0.1408596,
-0.61231157,
0.34050856
],
[
0.41948527,
0.19234308,
-0.09941454
],
[
0.46373395,
0.77153824,
-0.2869627
],
[
0.4177442,
0.5123327,
-0.46713102
],
[
0.78371405,
0.39338392,
0.30936677
],
[
-0.44601142,
-0.28991925,
-0.27811459
],
[
-0.74480673,
0.38048817,
0.57901599
],
[
0.3285695,
-0.52169026,
-0.0080631
],
[
-0.39388741,
-0.16578723,
-0.69877206
],
[
-0.52443403,
-0.74899206,
-0.34243948
],
[
0.04931991,
0.11365977,
0.57667542
],
[
-0.31519179,
-0.01165759,
0.75259351
],
[
0.17313022,
-0.1994402,
0.10460609
],
[
-1.0938168,
0.84759801,
-0.39406507
],
[
0.36633283,
-0.5026858,
-0.15317076
],
[
0.41593571,
0.7976711,
-0.02818115
],
[
-0.57219841,
-0.22741037,
-0.21624232
],
[
-0.20521138,
-0.19671733,
-0.11211641
],
[
-0.62569948,
0.29028864,
0.5834369
],
[
0.70263416,
0.1611271,
0.3956735
],
[
-0.06271709,
0.35549558,
0.08272921
],
[
-0.09899088,
0.22616185,
-0.74380918
],
[
-0.7059821,
-0.5422577,
-0.30016634
],
[
0.40272266,
0.3039192,
-0.03848634
],
[
-0.72873998,
0.34287158,
0.90975706
],
[
-0.28527404,
-1.08150835,
-0.03235823
],
[
0.58573406,
-0.64766103,
1.2968478
],
[
-0.54362357,
0.18400505,
-0.07406383
],
[
0.4102706,
-0.31034275,
-0.03827375
],
[
0.32417448,
-1.54004166,
-0.36443343
],
[
-0.5710046,
0.37549936,
0.57888693
],
[
0.5848085,
0.15811418,
0.40883366
],
[
0.83120715,
0.05060425,
0.29128671
],
[
0.32337371,
-0.45936274,
0.41496031
],
[
0.1858529,
-0.46626908,
-0.79081077
],
[
0.22493326,
0.14559777,
-0.80629282
],
[
0.00051354,
0.08226455,
-0.22179248
],
[
0.37107813,
-0.14629562,
-0.79298137
],
[
0.25656289,
-0.31423508,
-0.01884892
],
[
0.20820948,
1.01846497,
-0.2603189
],
[
0.28282485,
0.37100814,
0.5310745
],
[
-0.08397022,
-0.07921134,
-0.76388552
],
[
0.2600249,
0.18773845,
-0.71703562
],
[
0.13854161,
0.22458122,
-0.05781113
],
[
0.04542204,
-0.07626357,
0.40165438
],
[
-0.14573309,
0.26897818,
-0.7025254
],
[
-0.82536118,
0.74127273,
-0.16413706
]
] |
[
[
0.05957626152498655,
0.004706227286124684,
-0.0027979199744917415
],
[
0.004706227286124684,
0.04063889216376712,
0.005571450721545817
],
[
-0.0027979199744917415,
0.005571450721545817,
0.03464448501457
]
] | true
| null | null | null | null | null | 3.25867
| 0.968242
| null |
CO_9839515932317370475034215
|
9839515932317370475034215377914697091935186644496879891688503490000756736918665425169174474307426928408307796423025062912744482702066233059852082500748289
|
6028363406282883192460340555451348930572055975520042398608574008806276117719372142078333938021480384435012931577538335986639276512612680481258937477637337
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.26275804,
1.49694992,
8.41275324
],
[
1.18722231,
10.38543079,
6.47967339
],
[
2.00029684,
5.66436082,
4.11009334
],
[
2.21879981,
7.09427435,
0.89065148
],
[
11.06818693,
5.02269764,
10.18379469
],
[
9.21998603,
8.57009318,
4.68975634
],
[
7.60038454,
0.32921274,
8.3478961
],
[
5.96968463,
2.73144535,
6.39771575
],
[
9.57420502,
2.30158167,
0.06752254
],
[
9.62536972,
0.66480107,
5.46151664
],
[
1.32285222,
9.73222336,
9.73199904
],
[
5.91219996,
6.43775155,
4.33393513
],
[
4.6831707,
10.71319573,
6.01295252
],
[
5.78543939,
2.45010166,
10.3792393
],
[
5.16818505,
6.39563327,
9.69265876
],
[
10.89911763,
6.03509772,
6.87668556
],
[
7.21489804,
4.67993339,
1.28420735
],
[
4.16573797,
1.21929785,
2.97071731
],
[
8.51004848,
7.81626382,
8.4334742
],
[
10.15365151,
5.88744568,
2.07013367
],
[
2.59642021,
2.15542309,
5.88549689
],
[
4.65846911,
10.14547769,
0.03497738
],
[
0.78517902,
2.66017431,
3.08964893
],
[
9.44327868,
10.35486695,
11.21263554
],
[
3.10691834,
7.60073678,
6.65834743
],
[
2.17068592,
1.16853433,
0.28958412
],
[
2.71529043,
4.31351135,
8.50578857
],
[
3.55373341,
4.22891722,
0.49600809
],
[
7.20185784,
8.05016841,
0.57833688
],
[
7.53840487,
11.11372606,
2.39591038
],
[
3.3785705,
8.94462152,
3.36723177
],
[
8.66096898,
3.70098857,
4.66719773
],
[
0.85836464,
5.229603,
8.22979561
],
[
7.44568405,
7.55924921,
4.71420109
],
[
6.13559639,
0.45100224,
6.85745296
],
[
10.55143896,
10.07910386,
5.42104137
],
[
3.32812273,
8.9805286,
1.3148301
],
[
0.13528957,
4.59399308,
3.06551722
],
[
10.38237702,
2.02110469,
4.07591514
],
[
3.53124119,
6.28875198,
8.17598081
],
[
9.53152637,
7.64140568,
6.63256273
],
[
8.03533259,
9.84996969,
8.03023973
],
[
1.15244195,
6.55897583,
5.82624492
],
[
8.50829807,
8.673222,
10.46614285
],
[
9.28459257,
0.97601308,
7.3247403
],
[
1.78617784,
8.88848597,
7.77907842
],
[
3.81697836,
6.25062838,
0.02895833
],
[
2.93746938,
0.19949085,
6.53452337
],
[
9.74111151,
4.37855215,
0.31163755
],
[
1.97156623,
3.79544746,
4.79126244
],
[
1.78802478,
4.33081939,
10.43620508
],
[
3.5874565,
2.19452341,
10.72506094
],
[
8.90080527,
0.66510889,
1.25249027
],
[
5.37924212,
3.58274182,
0.83528238
],
[
8.66761263,
9.47180819,
1.54382809
],
[
11.27899283,
9.85450785,
11.11312798
],
[
2.64349245,
5.26554577,
2.07219032
],
[
1.85813726,
8.02507911,
10.54084923
],
[
6.87068271,
4.45057014,
5.53066554
],
[
10.14406365,
7.36610721,
3.46481648
],
[
8.44641867,
10.57683336,
4.12470857
],
[
0.84789171,
1.00762377,
10.10080051
],
[
2.99757242,
10.61533695,
10.38757411
],
[
9.95031281,
6.41656677,
8.95499655
],
[
9.8966974,
4.5340184,
6.00152237
],
[
8.36390056,
6.63245624,
1.50975446
],
[
6.22815565,
9.82914178,
1.39240229
],
[
6.16202812,
5.32044991,
2.77515736
],
[
4.88610211,
7.77320824,
3.3205487
],
[
2.38144832,
9.10131431,
5.21531541
],
[
9.10882965,
0.65579181,
10.02433579
],
[
6.66962441,
6.12423772,
11.18374835
],
[
4.64324276,
8.86052906,
6.67066594
],
[
0.26402533,
10.73178061,
8.20966458
],
[
4.63418931,
4.43488155,
9.72528061
],
[
2.07424935,
1.33864946,
3.93679199
],
[
1.74809559,
2.62243943,
7.81941309
],
[
0.12830705,
6.33306491,
0.56715552
],
[
3.60194223,
0.21997955,
1.39132837
],
[
6.09575115,
1.12776947,
2.43259161
],
[
4.53443454,
1.90410091,
4.9783216
],
[
6.72809997,
6.94821332,
8.43527786
],
[
5.87272973,
0.43133301,
10.20388719
],
[
3.76472341,
6.29321616,
5.21711239
],
[
0.35864363,
1.05279854,
6.36441707
],
[
1.93300191,
7.49167263,
3.01959639
],
[
8.62387411,
4.37867802,
2.83365523
],
[
10.437653,
3.09990433,
9.58430803
],
[
2.72713468,
2.517078,
1.85944741
],
[
7.60089505,
2.86711083,
11.25596733
],
[
0.14843989,
1.99642474,
1.29604457
],
[
4.36432801,
10.68310285,
4.05230753
],
[
7.86272529,
1.96983383,
5.28582567
],
[
5.45089009,
8.43521997,
10.56328594
],
[
6.62347564,
2.42739373,
8.46547429
],
[
4.15363983,
3.21332265,
7.1232107
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_911"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
PO_1237832374382837887975323
|
12378323743828378879753232417145771762087812300834278408797464511456228823433676391889176880776468814915456717773454745116468003328453596801661865635967315
| 2025-04-16T21:27:46
|
DS_u40eq96ge40x_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -953.329625
|
[
[
0.43680392,
-0.68951092,
-1.42147776
],
[
0.34520529,
0.36668019,
0.15181579
],
[
0.1648216,
0.10769609,
0.38389757
],
[
0.47801884,
-2.06040491,
-0.34873683
],
[
-0.54277401,
0.16109068,
-0.19810426
],
[
0.71877514,
0.59276249,
-0.05782437
],
[
-0.42547852,
0.09069126,
-0.90618168
],
[
0.49275559,
0.24170319,
0.75509114
],
[
-1.2967755,
0.39705619,
0.71501001
],
[
0.41687114,
-0.87014219,
-0.25279095
],
[
-2.77572666,
-0.15795622,
-0.35909695
],
[
0.40331699,
-0.62805136,
-0.11714539
],
[
-0.54184997,
-0.51081926,
-0.69690635
],
[
0.84947376,
0.60439799,
-0.56462798
],
[
0.40323267,
0.44488391,
0.59362891
],
[
0.37827137,
0.86037734,
0.98755089
],
[
0.40140134,
-0.020423,
0.43779405
],
[
0.19743017,
-0.37763841,
0.94582599
],
[
-0.29571028,
-0.05020651,
0.61516145
],
[
0.02179466,
-1.01290651,
-0.81737581
],
[
-0.37872696,
-0.02598735,
-0.44011554
],
[
0.31704667,
-0.59271041,
-1.14748274
],
[
0.56258425,
0.28408638,
-0.20788616
],
[
-1.30241384,
-0.26544659,
0.1297579
],
[
-0.19397118,
1.93664091,
-0.30770553
],
[
-0.02029763,
0.89508015,
-0.98074695
],
[
-0.03275103,
-0.89281867,
0.19771722
],
[
-0.26115511,
-0.0423047,
-0.31541602
],
[
1.40544789,
-0.48245475,
-1.17155664
],
[
-1.39406688,
0.20367438,
0.13822603
],
[
-0.92907151,
-0.18961044,
0.12198093
],
[
0.49799484,
0.42418287,
-1.60203809
],
[
-0.40010918,
0.25526439,
-0.10088453
],
[
-0.11578632,
-0.22896436,
-0.42401667
],
[
-0.0091317,
0.41542434,
-0.29496862
],
[
-1.20996534,
-0.14808403,
-0.80644397
],
[
0.38502821,
0.19553373,
1.75186193
],
[
0.11064393,
0.8666778,
-0.09541607
],
[
-0.59431232,
-0.01492549,
-0.19050754
],
[
0.46228583,
-1.05877365,
0.91433128
],
[
0.56206663,
-1.06532972,
0.86065268
],
[
0.32485245,
0.01366827,
-0.36778648
],
[
-0.43412394,
0.07759841,
-0.05244553
],
[
0.04039348,
0.054952,
0.1893202
],
[
0.15455156,
-0.24681731,
0.79675717
],
[
0.30661176,
-0.91021463,
-0.73527036
],
[
-0.18999844,
0.34696416,
0.33642254
],
[
0.19020931,
-0.01555274,
-0.19035943
],
[
-0.10763043,
-0.19043792,
0.48119713
],
[
0.32868474,
-0.39091855,
0.19252594
],
[
-0.24352309,
0.12895652,
-0.27454038
],
[
-0.90887971,
-0.14699802,
-0.03276432
],
[
0.73398279,
-0.10269496,
-0.04815767
],
[
0.69440234,
0.54664574,
0.40059845
],
[
-0.22956377,
-0.37096351,
0.12450515
],
[
0.92900332,
-0.47857986,
0.12669948
],
[
-0.01401108,
0.54273087,
-0.21234683
],
[
-0.66070128,
1.09172758,
-0.64435758
],
[
-0.97256684,
0.58869775,
0.2328477
],
[
-0.20566239,
0.38404232,
0.57105292
],
[
-0.03643088,
-0.38936553,
-0.44504862
],
[
1.05589765,
1.21919906,
0.81638674
],
[
0.88665545,
0.55858677,
0.75557054
],
[
-0.42279629,
-0.13238294,
0.18442462
],
[
0.14789425,
0.19576757,
0.33664373
],
[
-0.64168661,
-0.1431308,
-0.33847426
],
[
0.55059703,
0.32830493,
0.85800947
],
[
0.45181504,
-0.36680973,
-0.19229999
],
[
0.28896084,
0.55916929,
-0.39388445
],
[
-0.55550157,
-0.09554125,
-0.28348314
],
[
-0.00946514,
0.71481908,
-0.73008058
],
[
0.02331145,
-0.13017988,
0.64544698
],
[
-0.4969877,
0.24948677,
-0.23562428
],
[
0.56253685,
-0.40832098,
-0.61482369
],
[
0.25040017,
0.0530947,
-0.48355152
],
[
0.05992348,
0.45572042,
0.31342046
],
[
-0.1767679,
-0.15380378,
0.38063668
],
[
-0.73242156,
-0.16608339,
-0.23655464
],
[
-0.28183782,
0.18050775,
0.13286481
],
[
0.5458555,
-0.21606483,
0.09300776
],
[
-0.18233644,
-0.12014585,
0.11776453
],
[
0.21253963,
-0.5041997,
0.48066425
],
[
-0.12767585,
-0.55012269,
0.65741181
],
[
0.74808615,
-0.56355299,
0.16240047
],
[
0.66279231,
0.57323551,
0.24605002
],
[
0.30481446,
0.21591776,
-0.29036959
],
[
-0.02706024,
-0.03635077,
0.00031951
],
[
0.70926136,
-0.16242606,
0.29197545
],
[
-0.29477874,
-0.11642222,
-0.48823576
],
[
-0.24895122,
0.48767047,
0.4456893
],
[
0.50620357,
-0.22369427,
0.4585674
],
[
0.37802205,
-0.08887331,
0.66836247
],
[
-0.59383254,
-0.99458594,
0.40262026
],
[
-0.18699998,
0.15658842,
0.05519359
],
[
-0.60460998,
0.96721669,
-0.21132215
],
[
0.1139827,
-0.20144861,
-0.31297889
]
] |
[
[
0.04017109562980836,
-0.002349951192097685,
-0.003041189071631222
],
[
-0.002349951192097685,
0.03250700915482988,
0.0067919653418525286
],
[
-0.003041189071631222,
0.0067919653418525286,
0.036519616470738606
]
] | true
| null | null | null | null | null | 2.803312
| 0.888083
| null |
CO_4223680141260986187003248
|
4223680141260986187003248522903787224127015532955430094386882480670119209498745044673276584296247254069057784175559873517403234811899518199268673304956535
|
513407148227294660786529527816882770247887763609208058038718642165148572281883205471894252400124020128514937853062484806391835524290952832092063865490974
|
[
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] |
[
[
11.17298199,
1.41593003,
8.5412785
],
[
0.97205714,
10.30074647,
6.56018582
],
[
1.87067533,
5.58098891,
3.90504444
],
[
2.27610457,
7.1756442,
0.97536151
],
[
11.21547416,
5.1536958,
10.16222685
],
[
9.17394104,
8.57825601,
4.75558432
],
[
7.58676937,
0.46404459,
8.33142825
],
[
5.86607056,
2.51568379,
6.23321158
],
[
9.76582681,
2.41941693,
11.29901215
],
[
9.68232315,
0.75219904,
5.42516601
],
[
1.60700699,
9.90928907,
9.73253583
],
[
5.86018984,
6.65968035,
4.42901986
],
[
4.47663174,
10.59089265,
6.10703278
],
[
6.06165521,
2.56472771,
10.26178857
],
[
5.20231895,
6.4248004,
9.53613818
],
[
10.89567809,
5.97964262,
6.95713251
],
[
7.20579599,
4.92091215,
1.17163704
],
[
3.94971935,
1.05923463,
2.97740039
],
[
8.37522456,
7.99081073,
8.2515914
],
[
10.14856318,
5.98810682,
2.10242334
],
[
2.46894814,
2.12228846,
5.98588317
],
[
4.2586855,
9.71851234,
0.22918447
],
[
0.6770243,
2.60048049,
3.14400529
],
[
9.56586125,
10.33242571,
11.15200952
],
[
2.90309688,
7.49260992,
6.73907502
],
[
2.548399,
1.22922979,
0.03164038
],
[
2.8708736,
4.21261195,
8.57671915
],
[
3.65404559,
4.15895327,
0.57959945
],
[
7.14085376,
8.15928229,
0.45378206
],
[
7.58942241,
11.07089934,
2.29754869
],
[
3.41643794,
8.64832577,
3.69855963
],
[
8.57202283,
3.81999236,
4.80569198
],
[
1.08042305,
5.24661511,
8.43286773
],
[
7.52715327,
7.55039822,
5.06246504
],
[
6.01791158,
0.3224115,
6.82295176
],
[
10.63935594,
10.05877604,
5.52590883
],
[
3.63683249,
8.50942411,
1.65424873
],
[
0.19118958,
4.66913055,
3.05097313
],
[
10.41196505,
2.24222252,
4.27240502
],
[
3.65415628,
6.22765806,
8.04486969
],
[
9.68511305,
7.73851579,
6.56340228
],
[
7.88654306,
9.83567395,
7.92692532
],
[
1.25395484,
6.38651649,
5.90693126
],
[
8.45087458,
8.71111267,
10.26912842
],
[
9.28168178,
1.17884898,
7.34446301
],
[
1.80799946,
8.87600885,
7.98374835
],
[
3.60153392,
6.05629123,
11.12179588
],
[
2.82238709,
0.16086637,
6.7665093
],
[
9.96118249,
4.57016681,
0.30803894
],
[
1.88245263,
3.70759087,
4.739403
],
[
2.1933192,
3.63332045,
10.5096839
],
[
4.2714351,
1.96973764,
10.83813473
],
[
8.76039746,
0.74945525,
1.11688494
],
[
5.57022913,
3.72540998,
0.83229081
],
[
8.58459931,
9.49087481,
1.42160614
],
[
0.01065997,
9.75689686,
11.09115103
],
[
2.86859613,
5.18806127,
2.18213818
],
[
2.56609338,
8.45915263,
10.81372646
],
[
6.72301458,
4.23573387,
5.38251138
],
[
10.11180649,
7.38980875,
3.50166415
],
[
8.49853675,
10.67572301,
4.16222513
],
[
1.02465481,
0.70281817,
10.05846538
],
[
3.27817595,
10.85771469,
10.10862062
],
[
10.13280502,
6.35881608,
8.86651536
],
[
9.84716325,
4.64245626,
6.05148784
],
[
8.45250637,
6.75624438,
1.34282248
],
[
6.11918485,
9.84828295,
1.04184921
],
[
6.08474472,
5.9128326,
2.65273737
],
[
5.33935315,
8.37150189,
3.82569453
],
[
2.33263993,
9.12316561,
5.43187219
],
[
9.60264774,
0.68595776,
10.00556521
],
[
6.70671702,
6.10796271,
10.92851192
],
[
4.57587917,
8.74342047,
6.77863022
],
[
0.04029887,
10.64628917,
8.36125817
],
[
4.76181127,
4.31530176,
9.65301213
],
[
1.91718756,
1.20603979,
3.96179427
],
[
1.62638959,
2.69074427,
7.77251022
],
[
0.46660825,
6.38507616,
0.47745459
],
[
3.3147423,
11.21875281,
1.35877822
],
[
5.88069633,
0.87238994,
2.54317018
],
[
4.43007623,
1.79908106,
4.95523639
],
[
6.66948143,
7.07034667,
8.22459228
],
[
6.72310103,
0.697352,
10.04810904
],
[
3.61459938,
6.73937582,
4.81731191
],
[
0.29356906,
0.95522188,
6.34685286
],
[
1.69819084,
7.43887635,
3.00132658
],
[
8.66332609,
4.57063495,
2.8669742
],
[
10.54879533,
3.17322375,
9.53245743
],
[
2.89067924,
2.47950819,
1.79774565
],
[
7.82899914,
3.13444768,
11.16864482
],
[
11.2897337,
2.19006716,
1.27226555
],
[
3.96755841,
10.60285077,
4.0420101
],
[
7.96115575,
2.02101247,
5.21726172
],
[
5.38872564,
8.24183303,
10.54797529
],
[
6.7012819,
2.38613864,
8.1577536
],
[
4.02494315,
3.25857911,
7.04986919
]
] |
[
true,
true,
true
] |
Hf32O64
|
HfO2
|
A2B
|
[
"Hf",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 96
| 2
| 3
|
[
1,
1,
1
] |
[
"a-Hfo2-300K-NVT_1795"
] | null |
data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.